lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(-c3cnco3)c[nH]c2c1
InChIKey: DANAYEBMLBZVLK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 318.34, ALogP 4.47, HBA 3, HBD 3, PSA 82.95, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(-c4cnco4)c[nH]c3c2)cc1
InChIKey: NBTHNIACGCVAFB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.36, ALogP 4.78, HBA 3, HBD 3, PSA 82.95, QED 0.5
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: XFZBUHCWARSVAA-ZPZUNKDASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.57, ALogP 3.42, HBA 6, HBD 1, PSA 88.54, QED 0.57
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@H](OC(C)=O)[C@@H](C)Cc1ccccc1
InChIKey: QGBYFOLYEPZFML-QQYJELBJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 692.76, ALogP 3.11, HBA 11, HBD 5, PSA 223.42, QED 0.11
Compound (SMILES): COc1ccc(OCc2ccccc2)cc1CCN
InChIKey: LPXOPDKFARVIQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 257.33, ALogP 2.78, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12
InChIKey: DAUORZLLBDGUDH-AREMUKBSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.58, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1cc(Cl)ccc1Cl
InChIKey: NINVLLPACOWOFH-SVRRBLITSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 272.13, ALogP 2.11, HBA 2, HBD 3, PSA 78.97, QED 0.57
Compound (SMILES): CC(C)c1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIKey: BVBBTALDVJAPQI-OLZOCXBDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 291.37, ALogP 2.49, HBA 1, HBD 2, PSA 81.47, QED 0.66
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(C)(C)c1ccccc1
InChIKey: UKGNTMOVWAOFLA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.52, ALogP 6.03, HBA 1, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1cc[nH]n1
InChIKey: XUSSDKMAUSOQSK-XEYOUOGVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.51, ALogP 4.82, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(-c4cnco4)c[nH]c3c2)c1
InChIKey: MEXFSVFVOVVWNG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.36, ALogP 4.78, HBA 3, HBD 3, PSA 82.95, QED 0.5
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3c[nH]cn3)=CCC12
InChIKey: XPCUCVWOJYDNON-OWFQWTQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.48, ALogP 4.93, HBA 2, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc2c(-c3cnco3)c[nH]c2c1
InChIKey: VEMWFEAEHKVGKC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 332.36, ALogP 4.78, HBA 3, HBD 3, PSA 82.95, QED 0.5
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCCC1)Nc1ccccc1
InChIKey: MUOLSUHKNWPWAP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.43, ALogP 4.71, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CP(=O)(O)C(O)CCN
InChIKey: VHBRTSZUHRQZQW-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 153.12, ALogP -0.45, HBA 3, HBD 3, PSA 83.55, QED 0.48
Compound (SMILES): CP(=O)(O)C(CCN)C(F)(F)F
InChIKey: XYRPBUKHKWHPDI-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 205.12, ALogP 1.17, HBA 2, HBD 2, PSA 63.32, QED 0.68
Compound (SMILES): CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-HLFYOVGASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Effect on synaptosomal uptake inhibition of Noradrenaline (NA)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(I)cc1CCN
InChIKey: SSRAYCOCGMUIDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 277.11, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccccc2)[C@H](C)COC1=O
InChIKey: YBGJRVBWSWZLOW-BALPWGACSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 623.79, ALogP 5.41, HBA 8, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC1=O
InChIKey: PWXAXJBDRWUOPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 789.12, ALogP 10.08, HBA 6, HBD 2, PSA 83.14, QED 0.2
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: QBHJVCQCWMYGAJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 484.39, ALogP 4.99, HBA 7, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): CCNCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HNDIVAFUXDXTDZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.39, ALogP 5.03, HBA 7, HBD 2, PSA 81.07, QED 0.34
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCN)cc3)nc21
InChIKey: MAXZESONWXTISA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 456.33, ALogP 4.38, HBA 7, HBD 2, PSA 95.06, QED 0.45
Compound (SMILES): Cc1ccc(-c2cnc(Nc3ccc4c(-c5cnco5)c[nH]c4c3)o2)cc1
InChIKey: AJTJNTFIWHEVRQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 356.39, ALogP 5.53, HBA 5, HBD 2, PSA 79.88, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1NC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: CJZDQJPGMSQIRC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 350.51, ALogP 5.44, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)NCC2(c3ccccc3)CCCCC2)cc1
InChIKey: PVOYZJQTHROZJE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.51, ALogP 5.83, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): COc1cc(OC)c(NC(=O)NCC2(c3ccccc3)CCCC2)c(OC)c1
InChIKey: QSMTUEZSJKWWRO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.48, ALogP 4.35, HBA 4, HBD 2, PSA 68.82, QED 0.74
Compound (SMILES): Cc1ccccc1-c1cnc(Nc2ccc3c(-c4cnco4)c[nH]c3c2)o1
InChIKey: FUCGOYKROUYEAY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.39, ALogP 5.53, HBA 5, HBD 2, PSA 79.88, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1
InChIKey: XQDJSTTYDXNWJG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 589.57, ALogP 4.55, HBA 8, HBD 2, PSA 124.96, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccc(OC(C)(C)C)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: STDGRMBVDGJKJR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 601.62, ALogP 5.71, HBA 7, HBD 2, PSA 115.73, QED 0.31
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: AFEYCZJMYZYJSC-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.66, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): CC(C1N=CC=N1)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RMALHIYLKVZMFX-RXPYYBBQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.55, ALogP 5.25, HBA 3, HBD 0, PSA 41.79, QED 0.66
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3ccoc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: WHDVQUAEJOXCTD-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.64, ALogP 5.71, HBA 5, HBD 1, PSA 83.22, QED 0.34
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)nc(C)nc65)O[C@H]4n4cnc5c(N)nc(C)nc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: JSUKVNCAMCVYCE-AAXGZXMCSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1047.72
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H]3O)c2n1
InChIKey: VGQSUUPNFPQPLE-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1179.63
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)nc(C)nc65)O[C@H]4n4cnc5c(N)nc(C)nc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: RJDWJWWOGHGYKP-AAXGZXMCSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Compound was tested for its binding ability, by displacement of p(A2'p)3A3'[32p]p5'Cp from recombinant human ribonuclease L
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1207.68
Compound (SMILES): CP(=O)(O)CC(O)CN
InChIKey: FUUPFUIGNBPCAY-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 153.12, ALogP -0.79, HBA 3, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CN1CCOCC1)C(C)C
InChIKey: YHKZDBALMCNUQR-VSDRLFPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 752.95, ALogP 0.11, HBA 10, HBD 6, PSA 181.8, QED 0.12
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(c1ccccc1)C(C)(C)C
InChIKey: CDOZCIFGRMOAKD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.58, ALogP 6.88, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)NCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)NCc1ccccn1)C(C)C
InChIKey: MLHXFUOHWXJTJH-FTMHBDIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 736.92, ALogP 3.64, HBA 7, HBD 7, PSA 186.47, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1cccnc1)C(C)C
InChIKey: ACUNRNHXDMKZIB-LQLHWDHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CNCC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1ccc2cc([C@H]3C4CCC(C4)[C@@H]3CN(C)C)ccc2c1
InChIKey: GDIDBVDYSJUGMI-NGKMOHNRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.45, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C1CCC2(C1)C1CN(CC3CC3)CC2CN(CC2CC2)C1
InChIKey: CTIRHWCPXYGDGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG K channel
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.48, ALogP 3.23, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CCc1cccc(CC)c1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: GLJARDADMVXXBJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.53, ALogP 5.84, HBA 1, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): Cc1cc(C)c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C)c1
InChIKey: VJHUXJSNBHZCIU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 336.48, ALogP 5.25, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(-c4cnco4)cn(C)c3c2)c1
InChIKey: ZKNNRXDMCKJMDQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory concentration against Inosine-5'-monophosphate dehydrogenase 2 was determined
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.39, ALogP 4.79, HBA 4, HBD 2, PSA 72.09, QED 0.56
Compound (SMILES): COc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: KIQWCLYGOZDPJC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 540.62, ALogP 7.11, HBA 8, HBD 4, PSA 146.96, QED 0.2
Compound (SMILES): COc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(CO)c3c2OC)c(C)cc2c(C(C)C)c(O)c(O)c(CO)c12
InChIKey: RIZZFSBARAUMFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 550.65, ALogP 6.35, HBA 8, HBD 6, PSA 139.84, QED 0.15
Compound (SMILES): COc1c(OC)c(C=O)c2c(OC)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)c(C=O)c4c3OC)c(C)cc2c1C(C)C
InChIKey: UBNXLZMXWUQSCB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 602.72, ALogP 8.2, HBA 8, HBD 0, PSA 89.52, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N1CCOCC1)C(C)C
InChIKey: CFCLOHKJZTWHBR-IPLXUGDNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 724.9, ALogP 1.3, HBA 8, HBD 6, PSA 181.8, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccncc1)C(C)C
InChIKey: TZYOFBHYLHBTFK-LQLHWDHISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccncc1)C(C)C
InChIKey: TZYOFBHYLHBTFK-XAYNKGEHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: CHVOQDVIZSPWFZ-ILOBPARPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 737.9, ALogP 5.1, HBA 8, HBD 5, PSA 167.98, QED 0.09
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: VLYHLACLMBVNJD-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 508.66, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1ncc[nH]1
InChIKey: KSFRRPAHIDJCHM-XEYOUOGVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.51, ALogP 4.82, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: BVNZXNOMGWQSDJ-JRFVFWCSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 440.54, ALogP 3.41, HBA 5, HBD 1, PSA 79.31, QED 0.64
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccsc2)CCCC1
InChIKey: RTGUJLMUVJACTC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.59, ALogP 6.63, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)N[C@H](C)C(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: QIKIMXQRFNOXPO-SPLOXXLWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.55, ALogP 1.83, HBA 8, HBD 5, PSA 182.05, QED 0.25
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: AZGRMFZGDXICGC-JWQCQUIFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 619.63, ALogP 2.07, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCCCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCOC1=O
InChIKey: WOOGGKPFZALELV-GAEWFRHQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.66, ALogP 3.94, HBA 8, HBD 0, PSA 116.28, QED 0.23
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCCO)nc21
InChIKey: HFIXLXXNEZMSGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdk1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.43, ALogP 2.52, HBA 8, HBD 4, PSA 108.12, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: AMIGKVHAHDUIGX-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in SH-SY5Y cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)Nc1c(F)cc(F)cc1F
InChIKey: RCLWORHGVMZVEP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 348.37, ALogP 4.74, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)Nc1ccc(F)cc1F
InChIKey: FQNVZOOFASRHRC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.38, ALogP 4.6, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CN(C)c1cccc(N(C)C)c1NC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: AESRTHNGHHUGBP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.54, ALogP 4.45, HBA 3, HBD 2, PSA 47.61, QED 0.78
Compound (SMILES): O=C(CCCCCCC(=O)NO)NO
InChIKey: IDQPVOFTURLJPT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 204.23, ALogP 0.34, HBA 4, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1ccc(F)c(Br)c1
InChIKey: FEUPQGULNAUDAL-RQJHMYQMSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.13, ALogP 1.7, HBA 2, HBD 3, PSA 78.97, QED 0.57
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)c1c[nH]cn1
InChIKey: AQOMKZOLSRMOLZ-GSQPBCFPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.49, ALogP 4.13, HBA 3, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3occc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: CSDXUYVBDBLUJV-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 506.64, ALogP 5.71, HBA 5, HBD 1, PSA 83.22, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OCCN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCCN1CCOCC1)C(C)C
InChIKey: FXIOWUZTGVXZQL-XAYNKGEHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 813.01, ALogP 1.33, HBA 12, HBD 6, PSA 200.26, QED 0.11
Compound (SMILES): CCc1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCCCC1
InChIKey: UFKXJXQEMHWTJY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.56, ALogP 6.4, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: IGFXQDUXZQXEOE-DHIUTWEWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.58, ALogP 1.29, HBA 9, HBD 6, PSA 219.35, QED 0.15
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C(=O)OCC(C)(C)C(=O)C(=O)N2CCCC[C@H]2C(=O)OCCCOC1=O
InChIKey: ZXZATFUPLVXTMJ-PVSFNNIRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.61, ALogP 3.16, HBA 8, HBD 0, PSA 116.28, QED 0.24
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(F)ccc2c1
InChIKey: DTPZQRWLIAELHU-YHZLUUAOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 297.42, ALogP 4.67, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-CXMPNGEBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(O)ccc2c1
InChIKey: TXMJJPVQXBIOQV-YHZLUUAOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 295.43, ALogP 4.24, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(F)ccc2c1
InChIKey: HSALZIQGHGTBLM-RYTUYPIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 283.39, ALogP 4.33, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCCC(=O)O)C(=O)O)cc1
InChIKey: IRAXXVNQCZGEMY-HSZRJFAPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 547.57, ALogP 1.84, HBA 8, HBD 5, PSA 182.05, QED 0.2
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CO)C(=O)O)C(=O)O)cc1
InChIKey: SVPYJDQPEVFXSB-DHIUTWEWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.57, ALogP 0.81, HBA 9, HBD 6, PSA 202.28, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCc1cccnc1)C(C)C
InChIKey: GNWFJDOLNNDUDU-YRYQETGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 734.94, ALogP 4.14, HBA 7, HBD 5, PSA 162.41, QED 0.09
Compound (SMILES): CC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: VRFKDHIVWIZNIG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 557.57, ALogP 4.65, HBA 6, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO
InChIKey: AXUYKQYDXYCOFL-OAHLLOKOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.42, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCC)C(=O)O)cc1
InChIKey: GVFGNQLYNZIKQB-HSZRJFAPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.56, ALogP 2.38, HBA 7, HBD 4, PSA 144.75, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO
InChIKey: BLQUOYXCNRHVJW-AWEZNQCLSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.4, ALogP 1.05, HBA 4, HBD 4, PSA 121.52, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: MKDFASUORSAQOG-NRFANRHFSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.53, ALogP 2.88, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: OKOXJPLBLDXQNV-BDAKNGLRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 203.25, ALogP 0.8, HBA 2, HBD 3, PSA 78.97, QED 0.49
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIKey: NHTKZBXLGXRHGA-BDAKNGLRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 237.69, ALogP 1.45, HBA 2, HBD 3, PSA 78.97, QED 0.54
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1
InChIKey: YNOFKCOXMGGKEF-BDAKNGLRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 221.24, ALogP 0.94, HBA 2, HBD 3, PSA 78.97, QED 0.51
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: WGSIUHDDPRQCQA-BDAKNGLRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 237.69, ALogP 1.45, HBA 2, HBD 3, PSA 78.97, QED 0.54
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: FEMRGGRWGGXMND-ZPZUNKDASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.55, ALogP 3.18, HBA 6, HBD 1, PSA 88.54, QED 0.64
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: WXIFZSHSUIUWLJ-YSZBQJHXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.49, ALogP 3.68, HBA 4, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFAAVEWLIQGTCN-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined towards Opioid receptor mu 1 in rat brain synaptosomes using [3H]DAMGO as radioligand.
Measurement: Ki = 2505 nM (pChEMBL 5.599999904632568)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-YSFGRKDWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(OCN1C(=O)C2=C(CCCC2)S1(=O)=O)c1c(Cl)cccc1Cl
InChIKey: RFSOLAZGDUMYTB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.24, ALogP 3.11, HBA 5, HBD 0, PSA 80.75, QED 0.74
Compound (SMILES): CC(C)C(NC(=O)Cn1c(/C=C/c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: JJESMGOLRVHSAK-BUHFOSPRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 555.55, ALogP 5.04, HBA 6, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)n1cccc1)NO
InChIKey: NJMGOAZCRGVIGI-SFHVURJKSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.46, ALogP 2.7, HBA 5, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NC)C(=O)O)cc1
InChIKey: WAAVJIITQLGNGD-JOCHJYFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.53, ALogP 1.99, HBA 7, HBD 4, PSA 144.75, QED 0.32
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c3c2c(c1-c1c(C)cc2c(C(C)C)c(O)c(O)c4c2c1OC4=N)OC3=N
InChIKey: RBFMXSCFUBMKHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against Aldose reductase from human placenta
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 512.56, ALogP 6.78, HBA 8, HBD 6, PSA 147.08, QED 0.17
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)CCc1ccccn1)C(C)C
InChIKey: KLRIZXBSDAYEGJ-JIBQIMBESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 837.08, ALogP 2.33, HBA 10, HBD 6, PSA 216.78, QED 0.06
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: BFOOFWVAELCGMN-AKUVXLQWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 867.11, ALogP 1.94, HBA 10, HBD 6, PSA 223.26, QED 0.06
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: BFOOFWVAELCGMN-MGTGDHFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 867.11, ALogP 1.94, HBA 10, HBD 6, PSA 223.26, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1cccnc1)C(C)C
InChIKey: ACUNRNHXDMKZIB-YAQJXRFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1cccnc1)C(C)C
InChIKey: ACUNRNHXDMKZIB-XAYNKGEHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): N=C(N)NC(=O)[C@H]1C[C@@H]1c1ccccc1Cl
InChIKey: AMYOQMHIXYZRGA-SFYZADRCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.69, ALogP 1.45, HBA 2, HBD 3, PSA 78.97, QED 0.54
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)Nc1c(Cl)cccc1Cl
InChIKey: BHBUPWTXARSOHV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.29, ALogP 5.63, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)OCCN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCCN1CCOCC1)C(C)C
InChIKey: DFCNTIRNMGHCOD-FTMHBDIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 782.98, ALogP 1.97, HBA 11, HBD 5, PSA 180.03, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: GEANBHANAKKWSL-NREVGYPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against recombinant HIV-1 Protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 736.91, ALogP 5.7, HBA 7, HBD 5, PSA 155.09, QED 0.09
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: DNIGUSWIAUIEJP-SDUSCBPUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 470.57, ALogP 3.42, HBA 6, HBD 1, PSA 88.54, QED 0.57
Compound (SMILES): CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C(C)=C/[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: BVWWWQRIGQHVCP-FTKGDTMWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of juvenile male rat liver microsomal squalene synthase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 632.7, ALogP 3.34, HBA 9, HBD 5, PSA 197.12, QED 0.11