lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCC(CCN2CCN(c3ccccc3)CC2)CC1)c1cccs1
InChIKey: CEJURZXMIYUTSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.59, ALogP 4.25, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: PWZALNZYZAMBJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.55, ALogP 6.13, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): Cc1cn(C2C=CC(CNC(=O)CC(O)(CC(=O)O)C(=O)O)O2)c(=O)[nH]c1=O
InChIKey: NZJOJNOTAJWYIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.34, ALogP -1.9, HBA 8, HBD 5, PSA 188.02, QED 0.31
Compound (SMILES): O=c1c2ccccc2oc2c1oc1cc(O)ccc12
InChIKey: RZHHVKKRRILLMX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 252.22, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1oc1ccccc12
InChIKey: VWSGLNOBPMOAFE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 252.22, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): CCCCCCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: WXCBAPMMULZQFH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.7, ALogP 8.8, HBA 4, HBD 1, PSA 55.4, QED 0.29
Compound (SMILES): CCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: YAZSUQYCTZVIAX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.59, ALogP 7.24, HBA 4, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): COC(=O)C1=C(CSc2nnnn2C)CO[C@H]2N1C(=O)[C@]2(NC(=O)Cc1ccc(O)cc1)OC
InChIKey: VZCHOXYOVNIPCE-QUCCMNQESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.5, ALogP -0.66, HBA 12, HBD 2, PSA 158, QED 0.21
Compound (SMILES): CC(C)C[C@@H](N)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-WHOHXGKFSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1
InChIKey: IMXXWUHDQINZEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 523.66, ALogP 5.11, HBA 7, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(F)cc2F)c[nH]c2nncc1-2
InChIKey: HEFHQIBQGOCQAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 3.74, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: OKNLSDNUZNHITO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.56, ALogP 3.08, HBA 7, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(C(=O)/C=C/N(C)C)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIKey: RXHVFWDAHBQKCC-BUHFOSPRSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 511.62, ALogP 4.79, HBA 7, HBD 2, PSA 105.53, QED 0.22
Compound (SMILES): O=C1NC(=O)C2(CCSc3ccc(F)cc32)N1
InChIKey: VIZLNCBMYFWSNW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.27, ALogP 1.36, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1c(C(=O)c2ccc(Br)c3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: LFCLSERTOMWFRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 477.4, ALogP 5.43, HBA 4, HBD 0, PSA 34.47, QED 0.36
Compound (SMILES): CCC/C=C/C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: QZMKAUPEGUOLDB-PFDYWKIBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against adenosine deaminase in calf intestinal mucosa.
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 275.36, ALogP 2.08, HBA 6, HBD 2, PSA 89.85, QED 0.79
Compound (SMILES): COc1ccc(/C(C#N)=C/c2cccc(OC)c2)cc1
InChIKey: YJWNZXIMTDDZBG-XNTDXEJSSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibitory activity towards SrtA (sortase A)
Measurement: IC50 = 17376 nM (pChEMBL 4.760000228881836)
Descriptors: MW 265.31, ALogP 3.77, HBA 3, HBD 0, PSA 42.25, QED 0.62
Compound (SMILES): COc1ccc(/C=C(\C#N)c2ccc(OC)cc2)cc1
InChIKey: GGSJIARERFIGST-RVDMUPIBSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibitory activity towards SrtA (sortase A)
Measurement: IC50 = 27892 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.31, ALogP 3.77, HBA 3, HBD 0, PSA 42.25, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(CN3C(=O)N(Cc4ccc5[nH]ncc5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)nc1
InChIKey: QSPGRFMCYWCCTE-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 680.81, ALogP 5.9, HBA 6, HBD 4, PSA 134.68, QED 0.14
Compound (SMILES): N#Cc1cc(O)cc2c1oc1c(=O)c3c(O)cc(O)cc3oc12
InChIKey: QEYCREGAQQWASU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 309.23, ALogP 2.68, HBA 7, HBD 3, PSA 127.83, QED 0.46
Compound (SMILES): CCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: QADNSFBOAKKJRW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3cnn(C)c3)c2)C2CCCCCC2)c(C)c1
InChIKey: HXXOMOSNDDBFAP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.62, ALogP 6.77, HBA 3, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): CO[C@@]1(NC(=O)c2ccccc2OC(C)C)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: BYNYQJOSLRJYLA-PXJZQJOASA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 638.66, ALogP 1.76, HBA 13, HBD 2, PSA 184.3, QED 0.13
Compound (SMILES): CO[C@@]1(NC(=O)c2ccccc2Oc2ccccc2)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: NYSPLHRQODICCE-BHYZAODMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 672.68, ALogP 2.76, HBA 13, HBD 2, PSA 184.3, QED 0.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HUHGMHBIDAGSAM-QAKAVFCJSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.5, ALogP -2.2, HBA 7, HBD 5, PSA 176.58, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XUHSSOLDKHJITJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.78, ALogP 2.55, HBA 4, HBD 2, PSA 88.16, QED 0.91
Compound (SMILES): COc1ccc(Cl)c2c1C1(CCO2)NC(=O)NC1=O
InChIKey: HAEKNXOUNOICGB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.68, ALogP 1.17, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): O=C1NC(=O)C2(CCOc3c(F)cccc32)N1
InChIKey: SJFYAPMKGUHGIP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 236.2, ALogP 0.64, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccs1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: WVUZBVPGGBTRTK-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.72, ALogP 3.12, HBA 8, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: NUWUKVFQPXUSBR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): Cc1c(C(=O)c2cccc3ncccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: VULCVQOSDHKNHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 399.49, ALogP 4.06, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: KFNHSIQLBWLFMH-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): COC(=O)c1c(N)ncnc1N[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O
InChIKey: JAOSZEKTJDOYRV-KQYNXXCUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.29, ALogP -2.34, HBA 10, HBD 5, PSA 165.84, QED 0.38
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C1=NCCO1
InChIKey: KZIAFMPNQRRMGU-JTFADIMSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.3, ALogP -2.31, HBA 10, HBD 5, PSA 155.34, QED 0.41
Compound (SMILES): N#Cc1cc(O)cc2c1oc1c(=O)c3ccc(O)cc3oc12
InChIKey: VOVCYYMRPPLKKR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.23, ALogP 2.98, HBA 6, HBD 2, PSA 107.6, QED 0.52
Compound (SMILES): CCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AHSQZQWEKNDRIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.53, ALogP 3.37, HBA 7, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccnn2C)cc1
InChIKey: XLKWZJFATFAZBO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 503.7, ALogP 6.47, HBA 6, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): CCC(C)Oc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: LAUXLSDKSVJYHF-QNBVWDSKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 652.69, ALogP 2.15, HBA 13, HBD 2, PSA 184.3, QED 0.12
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCCN1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: UMIXOKDUTWTCDE-LBELIVKGSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.45, ALogP -3.44, HBA 7, HBD 6, PSA 174.09, QED 0.25
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)-c1ccccc1N1CCC(NCc3cncn3C2)C1=O
InChIKey: BDXLTTUQHGMFEE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase in PSN-1 cells at 10 pM
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 461.53, ALogP 4.47, HBA 6, HBD 1, PSA 83.18, QED 0.42
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LARBOEXDEZLHIV-FHUSYTEZSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 400.43, ALogP -2.76, HBA 7, HBD 5, PSA 173.5, QED 0.31
Compound (SMILES): Cc1c(C(=O)c2ccc3ncccc3c2)c2ccccc2n1CCN1CCOCC1
InChIKey: FRSCTJFBEMHPHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.49, ALogP 4.06, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): Cc1c(C(=O)c2ccnc3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: RUYLJWCMDPFLPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.49, ALogP 4.06, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): CS(=O)(=O)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
InChIKey: XQXXKDXHJWWTMY-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.62, ALogP 1.63, HBA 7, HBD 4, PSA 124.6, QED 0.45
Compound (SMILES): O=C(c1cccc2ccccc12)c1c(Cl)n(CCN2CCOCC2)c2ccccc12
InChIKey: UZYFGPBEIHCYBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.92, ALogP 5.01, HBA 4, HBD 0, PSA 34.47, QED 0.43
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[S+]([O-])c1ccccc1
InChIKey: AOQUCFGXKRFYIM-JLMLXRBISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP -0.92, HBA 9, HBD 5, PSA 156.81, QED 0.42
Compound (SMILES): Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(=O)NCCO
InChIKey: PFUMROSDZXLPFO-JTFADIMSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP -3.37, HBA 10, HBD 7, PSA 183.08, QED 0.28
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)Cc3cccnc3)c2)C2CC2)c(=O)o1
InChIKey: WJFRXADPCMCUSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 508.62, ALogP 6.2, HBA 5, HBD 2, PSA 92.43, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: WDHYFDZSQKSUCX-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 329.49, ALogP 2.89, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=c1c2oc3ccccc3c2oc2cc(O)cc(O)c12
InChIKey: NFFKOVROYSWWGK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): CCC(CC1CCOCC1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: QPDCJMXOIJUAPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 541.67, ALogP 4.73, HBA 8, HBD 2, PSA 123.66, QED 0.38
Compound (SMILES): COCCOCCC(CCOCCOC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: KHHLYBOHRSWBOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 619.74, ALogP 3.61, HBA 11, HBD 2, PSA 151.35, QED 0.19
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: MOMDCCDAADXNOP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.7, ALogP 6.47, HBA 6, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: NSLLGKWFCGNVBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.82, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)OC(C)C
InChIKey: AFBKOXIBLKMVCJ-XTCLZLMSSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 555.57, ALogP 3.97, HBA 10, HBD 1, PSA 165.71, QED 0.23
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C1c1cccc([N+](=O)[O-])c1
InChIKey: ILDJWJJEIUQQFH-NJNXFGOHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 555.57, ALogP 3.97, HBA 10, HBD 1, PSA 165.71, QED 0.22
Compound (SMILES): O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: RMPXVMMQXKFIHM-UTKZUKDTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
Measurement: Ki = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 306.4, ALogP 4.19, HBA 2, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)/N=C/c1ccc(O)cc1
InChIKey: IJQAJNSQBRWUJQ-YAJBTMAUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.33, ALogP 2.6, HBA 4, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)[nH]c1c3c4ccccc4nc-3c[nH]c12
InChIKey: AWLPAJABQMKXOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity towards human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 357.41, ALogP 5.25, HBA 3, HBD 2, PSA 70.77, QED 0.32
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1-n1nccn1
InChIKey: NSBJLKKRNVGNHW-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 628.74, ALogP 4.11, HBA 8, HBD 4, PSA 149.42, QED 0.18
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1-n1cncn1
InChIKey: QDVCOPOXCTUFAE-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 628.74, ALogP 4.11, HBA 8, HBD 4, PSA 149.42, QED 0.18
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1-n1cccn1
InChIKey: WENSXXFBLAFVRJ-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 627.75, ALogP 4.71, HBA 7, HBD 4, PSA 136.53, QED 0.17
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C1CCCCCC1
InChIKey: ARXSWHRTJLWTMT-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.52, ALogP 6.15, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)C(Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
InChIKey: ZNEZCXJJIUHKKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 626.75, ALogP 6.42, HBA 7, HBD 4, PSA 146.55, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCC1C[C@@H](OC(C)=O)[C@H](CO)OC1=O
InChIKey: CRTQJTZZVKYKIS-JUODMZLFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Displacement of [3H-20]-phorbol-12-13-dibutyrate from bovine brain protein kinase C alpha
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.56, ALogP 4.93, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIKey: CVAYEIJCAKOCQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.4, ALogP 2.79, HBA 5, HBD 2, PSA 101.3, QED 0.9
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: RWYREGSYPCNZTL-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.49, ALogP 6.12, HBA 2, HBD 1, PSA 54.37, QED 0.55
Compound (SMILES): C=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc2cc(C(=O)O)ccc2c1
InChIKey: RPYMHWFQSVJQFW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Apparent binding constant against Retinoic acid receptor alpha in HeLa cell GAl-4 transactivation assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.52, ALogP 6.95, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1ccc2[nH]c3cnccc3c2c1Br
InChIKey: NXKWYFQQPHBFII-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.12, ALogP 3.49, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: XVBGKELHGBXFDC-ZRTHHSRSSA-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 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 592.7, ALogP 3.27, HBA 5, HBD 4, PSA 150.19, QED 0.22
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: CTTYWAAVPCSYCV-VNXDFUDDSA-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 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 746.87, ALogP 6.36, HBA 7, HBD 4, PSA 147.99, QED 0.11
Compound (SMILES): O=C1N(Cc2cccc(NCc3nc4ccccc4[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: ZZEQQJBEFIZMSK-ZAGYQXHLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 691.84, ALogP 6.43, HBA 6, HBD 5, PSA 133.4, QED 0.11
Compound (SMILES): O=C(Cn1cncn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: HCKQNDUSXFAVMA-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 655.76, ALogP 4.42, HBA 8, HBD 3, PSA 140.47, QED 0.18
Compound (SMILES): O=C(Cn1nccn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: VQJIBGNHKRKROK-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 655.76, ALogP 4.42, HBA 8, HBD 3, PSA 140.47, QED 0.18
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: WDSPVCXWXOIFRA-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 346.47, ALogP 4.37, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1
InChIKey: CNOAOQSZNOTZLQ-OIBXWCBGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 366.89, ALogP 4.55, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccc(Br)cc2n1CCN1CCOCC1
InChIKey: BTGSGFURMQOFHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.4, ALogP 5.43, HBA 4, HBD 0, PSA 34.47, QED 0.36
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: FVGFTYFYGPWTIR-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.59, ALogP 0.59, HBA 7, HBD 4, PSA 157.8, QED 0.36
Compound (SMILES): CCCCCCCCCCCCC/C=C1/C[C@@H](OC(C)=O)[C@H](CO)OC1=O
InChIKey: BHBFVWRHXRLYLG-MOXANZJGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Displacement of [3H-20]-phorbol-12-13-dibutyrate from bovine brain protein kinase C alpha
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.54, ALogP 4.85, HBA 5, HBD 1, PSA 72.83, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(c2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1
InChIKey: JALWBCWMBMTPNJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 162.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.5, ALogP 2.99, HBA 7, HBD 0, PSA 67.67, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2n1
InChIKey: GZDRYQKQDXYCQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 295.13, ALogP 2.49, HBA 5, HBD 3, PSA 106.5, QED 0.64
Compound (SMILES): CC(Sc1nc(SC(C)C(N)=O)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: CGFRTQAGVQLSNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor by inhibition of [3H]PIA binding to whole rat brain membranes
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.51, ALogP 1.75, HBA 8, HBD 2, PSA 129.78, QED 0.35
Compound (SMILES): CCNC(=O)CSc1nc(N)c2cnn(-c3ccccc3)c2n1
InChIKey: RLSPMNNHXJAOEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor by inhibition of [3H]PIA binding to whole rat brain membranes
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.4, ALogP 1.63, HBA 7, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): CCNC(=O)CCSc1nc(N)c2cnn(-c3ccccc3)c2n1
InChIKey: LWBUXMMQIVPREG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor by inhibition of [3H]PIA binding to whole rat brain membranes
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 342.43, ALogP 2.02, HBA 7, HBD 2, PSA 98.72, QED 0.53
Compound (SMILES): CCC(CC)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: RITIXPBLKVIIFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 471.58, ALogP 4.33, HBA 7, HBD 2, PSA 114.43, QED 0.48
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1)c1cccs1
InChIKey: CEJURZXMIYUTSE-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 397.59, ALogP 4.25, HBA 4, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
InChIKey: WYDHHVYLPYCAIL-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 561.69, ALogP 4.53, HBA 5, HBD 4, PSA 118.71, QED 0.21
Compound (SMILES): COCCOCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: MEMPZWYMKIENFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.6, ALogP 3.02, HBA 9, HBD 2, PSA 132.89, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C1CCCC1
InChIKey: HRQSRFLNKXUFRB-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 452.47, ALogP 5.37, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnn2C)cc1
InChIKey: PXEJSEMEBWDTJZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.46, ALogP 1.94, HBA 7, HBD 2, PSA 113.76, QED 0.45
Compound (SMILES): COc1cccc2c(C(=O)c3cccc4ccccc34)c(C)n(CCN3CCOCC3)c12
InChIKey: MTRFKNOYFXNZLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.53, ALogP 4.67, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
InChIKey: RTYKMFMHRRYCIK-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.39, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CCCCc1ccnc([C@H](CC2CCCCC2)NC(=O)CCCCN)c1
InChIKey: AAKQJTJLPOJEEF-NRFANRHFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 359.56, ALogP 4.68, HBA 3, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): c1ccc(CCc2c[nH]cn2)nc1
InChIKey: KZRQLGIMXSUKBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ABLYCAFLZJEXOG-RCSLCFTFSA-N
Target: IgA-specific serine endopeptidase autotransporter (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P09790
Assay: Inhibitory concentration against type 1 IgA1 proteinases secreted by Neisseria gonorrhoeae
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 442.47, ALogP -2.58, HBA 7, HBD 5, PSA 176.58, QED 0.27
Compound (SMILES): NC(=O)CCSc1nc(N)c2cnn(-c3ccccc3)c2n1
InChIKey: AFXKLUCTBPZBAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor by inhibition of [3H]PIA binding to whole rat brain membranes
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 314.37, ALogP 1.37, HBA 7, HBD 2, PSA 112.71, QED 0.54
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccco1
InChIKey: URXAVGZMTQSESH-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.41, ALogP 5.09, HBA 4, HBD 1, PSA 48.72, QED 0.67
Compound (SMILES): O=c1c2oc3cc(O)ccc3c2oc2cc(O)cc(O)c12
InChIKey: RTSQVGYVPGSBHR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)cc1
InChIKey: KGBITRQPRBXBFJ-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 427.61, ALogP 4.26, HBA 5, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1oc1ccc(O)cc12
InChIKey: YAVSUYZJNCRZIP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(CCc4ccccc4)oc3=O)C3CC3)c2)c1
InChIKey: OKNWBOKCZOFVKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 505.6, ALogP 4.21, HBA 7, HBD 2, PSA 114.43, QED 0.35
Compound (SMILES): Cc1ccc2c(C(=O)c3cccc4ccccc34)c(C)n(CCN3CCOCC3)c2c1
InChIKey: DOVVABPQAKEIMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.53, ALogP 4.97, HBA 4, HBD 0, PSA 34.47, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1C
InChIKey: QPFANIPLVKQNJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.5, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCC[C@H]2C(=O)NO)cc1
InChIKey: BDCJZZXWIQJYLP-FIWHBWSRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 418.52, ALogP 2.95, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): c1cncc(CCc2c[nH]cn2)c1
InChIKey: AUCZZMVMIXBWEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 173.22, ALogP 1.59, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H]1O[C@@H](Nc2ncnc(N)c2[N+](=O)[O-])[C@H](O)[C@@H]1O
InChIKey: NCKBTNLKWGVPNH-UUOKFMHZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase of rat brain cytosol.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.23, ALogP -1.15, HBA 9, HBD 4, PSA 156.66, QED 0.39
Compound (SMILES): O=C(Cn1cccn1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: BKKQECSJRDVDJZ-PASMDFPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 654.77, ALogP 5.02, HBA 7, HBD 3, PSA 127.58, QED 0.17
Compound (SMILES): O=C(Cc1cccs1)c1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: NSEDEVLFQHAAFP-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 670.84, ALogP 6.43, HBA 6, HBD 3, PSA 109.76, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NIQZVJVTQIZVKW-RAHFVTAASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 Protease
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ABIINSUCXHLJLC-TWTDXSNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 Protease
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 641.86, ALogP 3.6, HBA 7, HBD 4, PSA 118.03, QED 0.25
Compound (SMILES): NCC(Cc1ccccc1)c1ccc(O)c(O)c1
InChIKey: XHFQGJPSFDFHAT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity to the dopamine receptor D1 by displacing [3H]-SCH- 23390 radio-ligand in rat striatal membranes by using radioligand competition assay.
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 243.31, ALogP 2.38, HBA 3, HBD 3, PSA 66.48, QED 0.72
Compound (SMILES): O=c1c2ccc(O)cc2oc2c1oc1cc(O)ccc12
InChIKey: HFAKBSNBSQYIGZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51
Compound (SMILES): O=c1c2cc(O)ccc2oc2c1oc1cc(O)ccc12
InChIKey: KNRPIJRYYAZCNW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.51