lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: LQSMOUKZKROBQM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 553.75, ALogP 6.09, HBA 7, HBD 1, PSA 89.77, QED 0.12
Compound (SMILES): CNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: CQTDHZQZXNNVLA-LYKKTTPLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.39, ALogP 2.88, HBA 4, HBD 3, PSA 61.72, QED 0.75
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCOc2ccc(C(=O)O)cc2)c2ccccc12
InChIKey: RUEMMGWERFLHJW-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of cytosolic phospholipase A2 by measuring the calcium ionophore A-23,187-induced arachidonic acid release from human platelets.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.68, ALogP 8, HBA 5, HBD 2, PSA 105.83, QED 0.12
Compound (SMILES): NC[C@@H]1OC(C2CCCCCCC2)Cc2c1ccc(O)c2O
InChIKey: NYSMWUFTIPGKQH-DJNXLDHESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.42, ALogP 3.4, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O
InChIKey: RGPCXWUHNLAAMX-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alphaV-beta3 integrin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.62, ALogP 1.83, HBA 7, HBD 5, PSA 138.4, QED 0.34
Compound (SMILES): CCCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QHLIHOMQXOVLRD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 609.7, ALogP 5.18, HBA 10, HBD 2, PSA 148.74, QED 0.2
Compound (SMILES): CCCCc1nn(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VHCWVAJMOZPCBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 566.67, ALogP 5.87, HBA 8, HBD 1, PSA 118.07, QED 0.22
Compound (SMILES): O=Cc1coc2c(ccc3ccccc32)c1=O
InChIKey: LUDVGHLENACNLV-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): O=Cc1coc2ccc3ccccc3c2c1=O
InChIKey: PSQJJMWXNFHILK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.22, ALogP 2.76, HBA 3, HBD 0, PSA 47.28, QED 0.47
Compound (SMILES): O=Cc1coc2ccc(F)cc2c1=O
InChIKey: VHRMOTNEBIKURN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 192.15, ALogP 1.74, HBA 3, HBD 0, PSA 47.28, QED 0.65
Compound (SMILES): O=Cc1coc2ccc([N+](=O)[O-])cc2c1=O
InChIKey: JBDRQGWTNRIJRV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 219.15, ALogP 1.51, HBA 5, HBD 0, PSA 90.42, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)S[C@H](Cc1ccccc1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: PLAHCTCPRXHVKW-IZLXSDGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 461.63, ALogP 6.09, HBA 5, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)S[C@H](c1ccncc1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: FSRJCUXUSRNUQO-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 448.59, ALogP 5.62, HBA 6, HBD 1, PSA 54.82, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc([N+](=O)[O-])c2)c1
InChIKey: AZLKINFIDKGNCS-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 512.96, ALogP 4.5, HBA 10, HBD 2, PSA 175.22, QED 0.17
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: JMKTYMDJZXREEU-VHSXEESVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 211.27, ALogP 2.44, HBA 3, HBD 1, PSA 62.17, QED 0.72
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIKey: BUPHBAAVPSQWDR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 257.38, ALogP 3.2, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CCCCCCCN(C)C(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: FGPAFIGQXNHVPN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.69, ALogP 5.26, HBA 7, HBD 0, PSA 80.98, QED 0.15
Compound (SMILES): O=Cc1coc2ccc(Br)cc2c1=O
InChIKey: PCEZXSJBHMOQFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.05, ALogP 2.37, HBA 3, HBD 0, PSA 47.28, QED 0.73
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccccc2COc2cccc(/C(O)=C/C(=O)C(=O)O)c2)c1
InChIKey: QZYXVVTWBQELSX-GACBQCINSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 518.47, ALogP 3.95, HBA 8, HBD 4, PSA 167.66, QED 0.16
Compound (SMILES): NC[C@@H]1OC(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-UAKDSABFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CCCCc1nn(-c2ccc(C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CNWVGLWMJZIYMP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.56, ALogP 4.58, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCC(C)(C)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: URMGTHDKGGUKBM-CPCREDONSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 672.87, ALogP 3.76, HBA 6, HBD 5, PSA 166.49, QED 0.12
Compound (SMILES): CCCCc1nn(C2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QIXCWNRRLORUTR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.56, ALogP 4.4, HBA 7, HBD 1, PSA 94.28, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCP(=O)(O)O
InChIKey: BMRQSKYAPLJFKP-IUCAKERBSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Concentration required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 353.31, ALogP -1.04, HBA 5, HBD 6, PSA 179.05, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)NO
InChIKey: IBMOFQFKHAZDSV-IUCAKERBSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibitory activity against amidase free Glutathionylspermidine Synthetase mutant (C79A)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 332.36, ALogP -1.67, HBA 6, HBD 6, PSA 170.85, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: RYQBENLDSXPMRD-LNYMGSRYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 806.92, ALogP 7.29, HBA 8, HBD 6, PSA 175.32, QED 0.06
Compound (SMILES): O=Cc1coc2ccc(Cl)cc2c1=O
InChIKey: LIGLNCRTMDRUAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.6, ALogP 2.26, HBA 3, HBD 0, PSA 47.28, QED 0.68
Compound (SMILES): C=Cc1ccc(C2CC3CCC(C2C(=O)CC)N3C)cc1
InChIKey: OQSZNPQDWOYGRG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 283.42, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C3CCCCC3)cc1)N2
InChIKey: GNESLQYXMBLEBJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 325.5, ALogP 4.94, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: QTOZDYOMXRENJH-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.96, ALogP 4.5, HBA 10, HBD 2, PSA 175.22, QED 0.17
Compound (SMILES): O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: AODALVDMGJGCNW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 384.45, ALogP 5.64, HBA 3, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](N)C(=O)O)cc1
InChIKey: PAWLKBRRHLRHKB-HOTGVXAUSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Concentration required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 470.55, ALogP -0.36, HBA 7, HBD 5, PSA 184.76, QED 0.27
Compound (SMILES): CCC(=O)C1C(c2ccc(C(CC)CC)cc2)CC2CCC1N2C
InChIKey: QRTMYRXFCOZLFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 327.51, ALogP 5.14, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): NC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: BOKASTZDGGZFET-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)C1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: OOZQGBSETLAPCT-PXYINDEMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 251.33, ALogP 2.08, HBA 4, HBD 3, PSA 75.71, QED 0.67
Compound (SMILES): CCCCc1nn(-c2cccc(OC)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DPFCLXCSWUMENA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.56, ALogP 4.28, HBA 8, HBD 1, PSA 103.51, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O
InChIKey: XBFUEJIFEUVSQQ-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alphaV-beta3 integrin
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 506.61, ALogP 1.69, HBA 7, HBD 4, PSA 126.37, QED 0.41
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C
InChIKey: IKQAPARFDOBBMW-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 723.92, ALogP 5.13, HBA 10, HBD 6, PSA 185.13, QED 0.1
Compound (SMILES): NC[C@@H]1OC(c2ccc(I)cc2)Cc2c1ccc(O)c2O
InChIKey: IFTXVACPDRUAPN-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 397.21, ALogP 3.02, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): CCC(=O)C1C(c2ccc(C3CCCCC3)cc2)CC2CCC1N2C
InChIKey: AOGDHAKOMBZIIJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex membrane
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 339.52, ALogP 5.28, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(S[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1
InChIKey: HEDPYMVCQLZHHF-AWEZNQCLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.35, ALogP 3.26, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(OC)cc2)c1
InChIKey: AEGAAJWWFHYDIH-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497.99, ALogP 4.6, HBA 9, HBD 2, PSA 141.31, QED 0.23
Compound (SMILES): NC1=Nc2c(Cl)cc(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: AMDNXZDCGJLPCP-JGVFFNPUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 255.15, ALogP 3.88, HBA 2, HBD 1, PSA 38.38, QED 0.75
Compound (SMILES): NC1=Nc2ccc([N+](=O)[O-])cc2[C@H]2CCC[C@@H]12
InChIKey: RSDLYSUMVPYAKO-DTWKUNHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 231.25, ALogP 2.48, HBA 4, HBD 1, PSA 81.52, QED 0.6
Compound (SMILES): CCCCCCCCN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: ZNGVSIRLMZATII-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.67, ALogP 4.87, HBA 7, HBD 0, PSA 80.98, QED 0.17
Compound (SMILES): O=C(O)[C@H](S)Cc1ccc(-c2ccccc2)cc1
InChIKey: CPBIZOLNPHDUOX-CQSZACIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 57.02 nM (pChEMBL 7.239999771118164)
Descriptors: MW 258.34, ALogP 3.28, HBA 2, HBD 2, PSA 37.3, QED 0.83
Compound (SMILES): O=C(O)[C@H](S)Cc1ccc2oc3ccccc3c2c1
InChIKey: DGAQYMLDVCDTHC-CQSZACIVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against CCRA (Bacteroides fragilis) metallo-beta-lactamase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 272.32, ALogP 3.51, HBA 3, HBD 2, PSA 50.44, QED 0.72
Compound (SMILES): O=C(O)[C@H](S)Cc1ccccc1
InChIKey: HGIOOMCLOWLFTJ-MRVPVSSYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 182.24, ALogP 1.61, HBA 2, HBD 2, PSA 37.3, QED 0.7
Compound (SMILES): O=C(S[C@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O)c1ccccc1
InChIKey: KKKSWXOXMOHROK-HXUWFJFHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa IMP1 metallo-beta-lactamase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 376.43, ALogP 5.16, HBA 4, HBD 1, PSA 67.51, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccsc1)c1ccccn1
InChIKey: OBDXONRGTPWTRO-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)OCc1ccccn1
InChIKey: SAIHLPVEVOOIMK-QSJDGAHRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 808.89, ALogP 6.08, HBA 10, HBD 6, PSA 201.1, QED 0.06
Compound (SMILES): Cc1nccnc1C(=O)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1nccnc1C
InChIKey: CQBBHYMCPSTWJY-DXPXTPKUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 778.87, ALogP 4.49, HBA 10, HBD 6, PSA 208.42, QED 0.09
Compound (SMILES): O=C(Nc1ncccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: IXPCDGAFJLBLJA-IJERZTCISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 808.89, ALogP 6.08, HBA 10, HBD 6, PSA 201.1, QED 0.06
Compound (SMILES): NC[C@@H]1OC(Cc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: XVBBSQGJSIEXFQ-INSVYWFGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.34, ALogP 2.28, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1)C2
InChIKey: RCRQOFLAAVCAGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.46, ALogP 3.64, HBA 3, HBD 0, PSA 39.41, QED 0.62
Compound (SMILES): CCNC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O
InChIKey: VJKNTBIICLHWFT-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to human alphaV-beta3 integrin
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 459.55, ALogP 0.65, HBA 7, HBD 5, PSA 138.4, QED 0.38
Compound (SMILES): CCCCCCCCCCCCN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: VYONXYTXLLWQSH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.78, ALogP 6.43, HBA 7, HBD 0, PSA 80.98, QED 0.1
Compound (SMILES): CCCCc1nn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KYTVRGJDSRRIEG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.53, ALogP 4.27, HBA 7, HBD 1, PSA 94.28, QED 0.38
Compound (SMILES): NC1=Nc2ccc(C(F)(F)F)cc2[C@H]2CCC[C@@H]12
InChIKey: AINOZXUWKRFZDV-DTWKUNHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 254.25, ALogP 3.59, HBA 2, HBD 1, PSA 38.38, QED 0.75
Compound (SMILES): NC1=Nc2ccc(Br)cc2[C@H]2CCC[C@@H]12
InChIKey: ZCYPXEQNGKQAPA-DTWKUNHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 265.15, ALogP 3.34, HBA 2, HBD 1, PSA 38.38, QED 0.77
Compound (SMILES): NCC(CC(=O)O)c1ccco1
InChIKey: PNVONHQAGBQVCW-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 169.18, ALogP 0.8, HBA 3, HBD 2, PSA 76.46, QED 0.7
Compound (SMILES): NCC(CC(=O)O)c1cccs1
InChIKey: QDVRXIPQICAUFK-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 185.25, ALogP 1.27, HBA 3, HBD 2, PSA 63.32, QED 0.74
Compound (SMILES): CCCCCCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: PPHZFLKGDQKJKH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 553.75, ALogP 6.09, HBA 7, HBD 1, PSA 89.77, QED 0.12
Compound (SMILES): COCCn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1
InChIKey: IUNLAAMRSOOQTM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.08, ALogP 5.24, HBA 8, HBD 0, PSA 86.97, QED 0.12
Compound (SMILES): O=c1n(CCc2ccccc2)nc(CC2CC2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CDKBFMTUCHYJMM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.57, ALogP 4.14, HBA 7, HBD 1, PSA 94.28, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: MNJMLCSCGCADPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.54, ALogP 4.51, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: VXFWCUNSMAPSMI-YELMNAATSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 796.03, ALogP 5.74, HBA 8, HBD 5, PSA 178.64, QED 0.08
Compound (SMILES): NC[C@@H]1OC(c2ccc(Br)cc2)Cc2c1ccc(O)c2O
InChIKey: LDLAWZLGWDENOK-LOACHALJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.21, ALogP 3.17, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CCCCc1nn(-c2ccccc2N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DNYAPNXIBFDABQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 494.6, ALogP 4.34, HBA 8, HBD 1, PSA 97.52, QED 0.33
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCCO)Cc2ccccc2)c1
InChIKey: RIURYJFICKLHHI-ZQHSETAFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 439.95, ALogP 4.41, HBA 7, HBD 3, PSA 126.01, QED 0.33
Compound (SMILES): O=Cc1nn(-c2ccccc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: GLIWIXDOLORLPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.46, ALogP 5.5, HBA 3, HBD 0, PSA 34.89, QED 0.45
Compound (SMILES): O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1ccc(-c2ccccc2)cc1
InChIKey: JPXBJBNHLNNRMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 6.15, HBA 3, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): NCC(CC(=O)O)c1cc(Cl)cs1
InChIKey: FWDDUMUBUXMUGH-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 219.69, ALogP 1.92, HBA 3, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2NC(=O)OCc2ccccc2)c1NC(=O)OCc1ccccc1
InChIKey: AXBPJOLNOGCNTJ-KKWITKANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 834.97, ALogP 7.91, HBA 8, HBD 6, PSA 175.32, QED 0.05
Compound (SMILES): O=C(CO)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)CO
InChIKey: VCKXFROSAYMEHX-DCSZGZOJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease using fluorogenic substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 654.72, ALogP 1.65, HBA 8, HBD 8, PSA 197.32, QED 0.09
Compound (SMILES): CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DEYPAOCOYLNSFR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 496.53, ALogP 4.18, HBA 9, HBD 1, PSA 137.42, QED 0.24
Compound (SMILES): CCCCc1nn(-c2cccc(Cl)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UVRVYMFBLYRJGL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.98, ALogP 4.93, HBA 7, HBD 1, PSA 94.28, QED 0.34
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KPNZIKSDYZBVMF-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat brain membranes.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMYOZLZPKMGKTP-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat brain membranes.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): O=C(CCCCCCCSc1nc(=O)c(Cc2cncnc2)cn1Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: VZQWHXWLGRYFBG-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 547.12, ALogP 6.64, HBA 7, HBD 0, PSA 77.74, QED 0.08
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)NCCCC3)CC1
InChIKey: ONUDLXFZUHMOLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.58, ALogP 5.45, HBA 2, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccoc1)c1cccnc1
InChIKey: DYOQGKXTOLQYGE-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibitory activity against murine prostaglandin G/H synthase 1.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): NC1=Nc2ccccc2N2CCCC12
InChIKey: VJNDIDVVHZZRQP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 187.25, ALogP 1.66, HBA 3, HBD 1, PSA 41.62, QED 0.67
Compound (SMILES): NC1=Nc2c(cc(Cl)c(F)c2F)[C@H]2CCC[C@@H]12
InChIKey: KIVCYMMBRBXVPG-NTSWFWBYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Concentration required to inhibit neuronal nitric oxide synthase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 256.68, ALogP 3.5, HBA 2, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(C(c2cccc(/C(O)=C/C(=O)C(=O)O)c2)c2ccccc2F)c1
InChIKey: YFPIHZSEVHPBGW-JZTLMNBPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.44, ALogP 4.11, HBA 6, HBD 4, PSA 149.2, QED 0.15
Compound (SMILES): CCCCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: HMYHFTUKXYGDQG-MHTVFEQDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 279.38, ALogP 3.01, HBA 4, HBD 3, PSA 75.71, QED 0.55
Compound (SMILES): CCCCc1nn(C(C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HZRZZXFVGPKWLK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.54, ALogP 4.25, HBA 7, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: VAEFWYXBOVOBHR-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 693.93, ALogP 2.17, HBA 9, HBD 5, PSA 170.19, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@@H]([C@@H](O)C1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: IBATXZHEHNSLNL-LURNQLGZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.53, ALogP 3.48, HBA 4, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): C#CCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: LWUHQVZWIKZZFZ-MYIOLCAUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 233.27, ALogP 1.06, HBA 4, HBD 3, PSA 75.71, QED 0.53
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)C)cc1)CC(=O)NO)C(C)(C)C
InChIKey: PJFWFMNFWQFLRK-WIYYLYMNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.59, ALogP 3.15, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3nn(C4CCCC4)cc32)CC1
InChIKey: FGIWRGQKBCZMMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.92, ALogP 4.03, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): CCCOc1cccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)c1
InChIKey: JYLNAWBZJYSTMX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 328.44, ALogP 3.92, HBA 4, HBD 2, PSA 66.59, QED 0.62
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4426 nM (pChEMBL 5.354000091552734)
Descriptors: MW 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3COC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: HQJKOUHLKGSJOE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 537.66, ALogP 6.19, HBA 7, HBD 1, PSA 90.93, QED 0.23
Compound (SMILES): CCCCc1nn(CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RVAXYBUSVWMATJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 417.52, ALogP 3.69, HBA 7, HBD 1, PSA 94.28, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CCC2CC[N+](C)(Cc3ccccc3)CC2)nn1-c1ccccc1
InChIKey: OQDJCMHCDIHYKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.56, ALogP 5.2, HBA 3, HBD 0, PSA 34.89, QED 0.4
Compound (SMILES): CCCCC1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: MMVLDBWARAYRHY-NCWAPJAISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 251.33, ALogP 2.23, HBA 4, HBD 3, PSA 75.71, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(N)nc1C(F)(F)F
InChIKey: OUACXMUEZBQRBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.16, ALogP 1.25, HBA 5, HBD 1, PSA 78.1, QED 0.78
Compound (SMILES): COc1cc2cc(C(=O)C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: YHQTVIGMVCITEX-AAKIMCHBSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.57, ALogP 5.47, HBA 4, HBD 0, PSA 35.53, QED 0.3
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](CC4CCC4)cc3)sc2cc1OC.[Br-]
InChIKey: SLXNQMRBTJWGIA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.53, ALogP 4.82, HBA 4, HBD 0, PSA 39.41, QED 0.4
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCNC(=O)C(=O)/C=C(\O)c1cccc(Cc2ccccc2F)c1
InChIKey: XYAXSGZGLJSILG-RYJWMXFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Evaluated for inhibition of HIV-1 integrase catalytic activity in terms of inhibition of 3'-processing
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 624.64, ALogP 5.02, HBA 6, HBD 4, PSA 132.8, QED 0.07
Compound (SMILES): CCCCc1nn(C2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QOHPRLONBGDDDC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.5, ALogP 3.62, HBA 7, HBD 1, PSA 94.28, QED 0.47
Compound (SMILES): CCCCc1nn(C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HUUJBXWDCSBHBP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.52, ALogP 3.86, HBA 7, HBD 1, PSA 94.28, QED 0.47
Compound (SMILES): CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: STODEQQYGGTXOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 431.54, ALogP 4.08, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
InChIKey: IOVGROKTTNBUGK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): CC(C)Cn1cc2c(n1)Nc1ccc(Cl)cc1N=C2N1CCN(C)CC1
InChIKey: MGVUFBYZICTODX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 372.9, ALogP 3.58, HBA 6, HBD 1, PSA 48.69, QED 0.87
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NO)c1ccccc1
InChIKey: MIGKPJKHGGNIHG-NJHUKAMJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 629.76, ALogP 4.28, HBA 6, HBD 6, PSA 161.65, QED 0.13
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2Cc2ccccc2)C[C@@H](O)C[C@@H]1O
InChIKey: NZGHXKMUEBZPLG-FVTWYGLTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Gallus gallus
UniProt: O42392
Assay: In vitro relative binding affinity for chick intestinal vitamin D3 receptor compared to [3H]1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 533.75, ALogP 5.71, HBA 4, HBD 3, PSA 81, QED 0.44
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2C)C[C@@H](O)C[C@@H]1O
InChIKey: YCKBNQNSQUFGRQ-DARULXMRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Gallus gallus
UniProt: O42392
Assay: In vitro relative binding affinity for chick intestinal vitamin D3 receptor compared to [3H]1
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 457.66, ALogP 4.14, HBA 4, HBD 3, PSA 81, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: WUJFPISTJYLWCX-FYGBZDAYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 922.42, ALogP 6.35, HBA 9, HBD 8, PSA 242.07, QED 0.03
Compound (SMILES): CCN(CC)CC.N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: PVPOSUGQHVQKPC-ZATLWKIUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.3, ALogP 4.79, HBA 8, HBD 8, PSA 229.76, QED 0.03
Compound (SMILES): CCCCc1nn(CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KMYAXZQKKMWCBH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 403.49, ALogP 3.3, HBA 7, HBD 1, PSA 94.28, QED 0.49