lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: SCTZVHRHWDIACG-FJMHBVBHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 594.76, ALogP 4.21, HBA 5, HBD 5, PSA 167.42, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(CC)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: DBVBCRQXSARKMK-GHZCALPASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 597.8, ALogP 4.9, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CC(C)CN1C[C@](O)([C@H](CC2CCCCC2)NC(=O)CC(C)(C)C)C[C@H]1C(=O)NC(C)(C)C
InChIKey: LKIPCSCCIKSSLF-BERHBOFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 proteinase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.72, ALogP 4.25, HBA 4, HBD 3, PSA 81.67, QED 0.5
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: GAYSOZKZPOVDSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC(C)CN1CC(O)(CNC(=O)[C@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C
InChIKey: DASABZXLSQEQGR-YTUAEZPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 proteinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 694.94, ALogP 2.33, HBA 8, HBD 6, PSA 151.9, QED 0.19
Compound (SMILES): COc1ccccc1-c1nc(N)c(CN)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: BIYMREOFZJCVAE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.26, ALogP 4.17, HBA 5, HBD 2, PSA 87.05, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](CC=O)CC(=O)O)C(C)C
InChIKey: IMRNKNWXBGSFOO-COJSNBRMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Amidolytic activity of THP.1 cell lysate against IL-1 beta converting enzyme using C1-Asp-AMC as a substrate
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 516.5, ALogP -2, HBA 8, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: XQQSVBCLQBYBKV-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.48, ALogP 5.31, HBA 5, HBD 3, PSA 96.06, QED 0.28
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2cccc(C(F)(F)F)c2)c1
InChIKey: AALKYVXLBDQAMX-RELWKKBWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.48, ALogP 5.31, HBA 5, HBD 3, PSA 96.06, QED 0.28
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C3CC3)c2c1
InChIKey: TZQAGPUEZZMDSL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 269.34, ALogP 2.92, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc2cccc(CCNC(=O)c3ccccc3)c2c1
InChIKey: DIYJECSEAUYTCQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 305.38, ALogP 3.82, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CON(C)C(=O)CC1Sc2ccccc2NC1=O
InChIKey: HWIPOVHXJUFPHV-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 266.32, ALogP 1.51, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CONC(=O)CC1Sc2ccccc2NC1=O
InChIKey: OQWRFCAQZSOIIF-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 252.29, ALogP 1.17, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CC(C)CCN1C(=O)C(CC(=O)NO)Cc2ccccc21
InChIKey: RSHHXNLAUYYINK-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 290.36, ALogP 2.13, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): O=C(CC1Sc2ccccc2N(CC(=O)Nc2ccccn2)C1=O)NO
InChIKey: ZYGKBGJUEQILRZ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.41, ALogP 1.42, HBA 6, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: IHKBFCOGKITTAD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.43, ALogP 3.2, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)c1ccc(-c2ccccc2)cc1
InChIKey: LZXLVSWNKGNKNT-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 444.56, ALogP 4.66, HBA 3, HBD 4, PSA 82.19, QED 0.3
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
InChIKey: NCVKPYJAGSAQFM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: QDTWANUYGDJQMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 337.85, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): NCc1c(N)nc(-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: VGQIDAKPEJSZTO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.68, ALogP 4.81, HBA 4, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): NCc1c(N)nc(-c2cccc(Cl)c2)nc1-c1ccc(Cl)cc1Cl
InChIKey: VWTHRSJZPYHTKN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.68, ALogP 4.81, HBA 4, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)nc(N)c2CN)c1
InChIKey: SKVPIYLYAOJOHK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.37, ALogP 2.86, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: PFSOPZHDFBSZSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.44, ALogP 2.82, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(Oc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: GKHHBTLBBYIXLF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Estrogen receptor alpha
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 362.34, ALogP 4.37, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1
InChIKey: YAQQHLLRQUFZIM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Estrogen receptor alpha
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.54, ALogP 4.97, HBA 7, HBD 2, PSA 100.21, QED 0.36
Compound (SMILES): NNC(=O)CC1Sc2ccccc2NC1=O
InChIKey: QWRORGHKZBEAOV-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibitory activity towards Ni-peptide deformylase of Staphylococcus aureus
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 237.28, ALogP 0.48, HBA 4, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(Oc2ccc(OCCN3CCCCC3)cc2)oc2cc(O)ccc12
InChIKey: IXFDLQUPUPGSAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Estrogen receptor alpha
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.53, ALogP 5.53, HBA 7, HBD 2, PSA 92.37, QED 0.36
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCS2)=C\C(=O)O
InChIKey: GAFLQIREHJATJD-ZFWGQPRBSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.48, ALogP 5.45, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: MLSWUKVCDIILRV-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 552.63, ALogP -6.4, HBA 15, HBD 11, PSA 297.27, QED 0.13
Compound (SMILES): CCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: AQTUWNFEUASINB-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 538.6, ALogP -6.79, HBA 15, HBD 11, PSA 297.27, QED 0.14
Compound (SMILES): CC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: HPVZWFNNTGYFEM-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 524.57, ALogP -7.18, HBA 15, HBD 11, PSA 297.27, QED 0.15
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)c1cccc(-c2ccccc2)c1
InChIKey: FCBRDLHNEHOMLV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.56, ALogP 4.66, HBA 3, HBD 4, PSA 82.19, QED 0.3
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1N
InChIKey: ORDVXSHNZUBPPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.59, ALogP 5.78, HBA 6, HBD 3, PSA 92.78, QED 0.51
Compound (SMILES): CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C(O)O1
InChIKey: LNNZEGVDYSPGLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 469.65, ALogP 6.56, HBA 6, HBD 3, PSA 92.78, QED 0.4
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: XJUZSPSKYMVGEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.79, ALogP 3.5, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
InChIKey: GAYSOZKZPOVDSB-HZMBPMFUSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was tested for 5-hydroxytryptamine 3 receptor binding affinity
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: LPAHKJMGDSJDRG-GLCGJCBQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 641.81, ALogP 4.82, HBA 7, HBD 4, PSA 159.07, QED 0.26
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1O
InChIKey: OHYPFBLPNVOASU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.58, ALogP 5.9, HBA 6, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIKey: VKJHENWKCUYAKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.45, ALogP -0.66, HBA 10, HBD 3, PSA 186.42, QED 0.29
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIKey: KYOHBMZTYDOMED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.39, ALogP -0.68, HBA 9, HBD 3, PSA 177.19, QED 0.38
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): Cc1ccccc1C(O)c1cccc(/C(C#N)=C(\N)Sc2ccc(N)cc2)c1
InChIKey: SEQIULPVGWPJGZ-XTQSDGFTSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 387.51, ALogP 4.6, HBA 5, HBD 3, PSA 96.06, QED 0.34
Compound (SMILES): CCCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C(O)O1
InChIKey: MUQHQEASZCQEGG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 497.7, ALogP 7.34, HBA 6, HBD 3, PSA 92.78, QED 0.25
Compound (SMILES): NCc1c(N)nc(-c2ccccc2)nc1-c1ccccc1Cl
InChIKey: HFRPWJCKHSAOMS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.79, ALogP 3.5, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): Cc1cccc(-c2nc(-c3ccccc3)nc(N)c2CN)c1
InChIKey: CRKMNMMYHJHJHB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.37, ALogP 3.16, HBA 4, HBD 2, PSA 77.82, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(Br)cc23)cc1
InChIKey: JAVKQWAQQAGPFN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 542.41, ALogP 4.52, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: RKBUSYPOXPLLLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Cryptosporidium parvum of human origin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 326.36, ALogP 1.46, HBA 6, HBD 3, PSA 124.35, QED 0.71
Compound (SMILES): COc1ccc(OCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: XSIRJSGFRAEBEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.47, ALogP 3.04, HBA 7, HBD 3, PSA 133.58, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XDNAXXIOBHFZDQ-PKWKGPSUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 632.6, ALogP 4.47, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: IHHWPKHCZVGDIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.41, ALogP 2.26, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: UMBVAPCONCILTL-MRHIQRDNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 502.48, ALogP -2.39, HBA 8, HBD 7, PSA 245.37, QED 0.11
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(Sc2ccc(OCCN3CCCCC3)cc2)oc2cc(O)ccc12
InChIKey: BKBITAUNCXXODJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Estrogen receptor alpha
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 489.59, ALogP 5.89, HBA 7, HBD 2, PSA 83.14, QED 0.34
Compound (SMILES): CCCCc1nc2ccc(N(Cc3ccccc3)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LAGNTACJASRYHV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 641.78, ALogP 7.43, HBA 8, HBD 1, PSA 118.89, QED 0.15
Compound (SMILES): CC(C)c1nc2ccc(N(Cc3ccccc3)C(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BJEGHUOJTHEZOS-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 637.77, ALogP 7.32, HBA 8, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KDPHUUTUDFDLBT-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 623.74, ALogP 6.76, HBA 8, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: NNDNCQMSFNKZNC-IRXDYDNUSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Ability to inhibit papain was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.5, ALogP 0.72, HBA 5, HBD 4, PSA 148.9, QED 0.17
Compound (SMILES): Cc1ccccc1C(O)c1cccc(/C(C#N)=C(\N)Sc2ccccc2N)c1
InChIKey: KBANKHMAHATEIM-FCDQGJHFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.51, ALogP 4.6, HBA 5, HBD 3, PSA 96.06, QED 0.34
Compound (SMILES): NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
InChIKey: CPWPAIPMEJQEDV-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70470
Assay: In vitro inhibition of lysosomal phospholipase activity for release of labeled lysophosphatidylcholine
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 482.54, ALogP -7.36, HBA 15, HBD 11, PSA 294.19, QED 0.17
Compound (SMILES): N#C/C(=C(/N)Sc1ccc(N)cc1)c1cccc(C(O)c2ccccc2)c1
InChIKey: SUBKLVYLTHFDKG-LSDHQDQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.48, ALogP 4.29, HBA 5, HBD 3, PSA 96.06, QED 0.35
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccc(-c3nn[nH]n3)cc2)c1.OCCN(CCO)CCO
InChIKey: AZUXMZFHVGMKJD-MLWJBJAVSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.52, ALogP 3.47, HBA 8, HBD 4, PSA 150.52, QED 0.2
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccncc2)c1
InChIKey: NHBMKTBZZSJUGA-HEHNFIMWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.47, ALogP 3.69, HBA 6, HBD 3, PSA 108.95, QED 0.36
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2cccnc2)c1
InChIKey: VZGYTIMXFWIIJM-HEHNFIMWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.47, ALogP 3.69, HBA 6, HBD 3, PSA 108.95, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: NVQUYHFBHXGQLL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 532.5, ALogP 4.17, HBA 7, HBD 2, PSA 121.72, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(F)(F)F)cccc23)cc1
InChIKey: AXTUTMYETKQSJS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: NKZQXGVLDOUMQF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.5, ALogP 4.47, HBA 6, HBD 2, PSA 112.49, QED 0.29
Compound (SMILES): CC(=O)c1nccc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
InChIKey: XYDZPCFWKALEAH-FRRDWIJNSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibition against human recombinant sorbitol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.43, ALogP 1.63, HBA 8, HBD 1, PSA 95.34, QED 0.83
Compound (SMILES): COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CO3)cc1
InChIKey: VHXWBUMFZDHHAP-SDNWHVSQSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 322.4, ALogP 4.7, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CC(=O)N(CCc1ccccc1)CC(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: TVCQIULPKPJAHS-YZYRQLBWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 527.71, ALogP 6.11, HBA 3, HBD 2, PSA 74.43, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Oc2cccc(C(=O)O)c2)cc1
InChIKey: WHYWFKCKXNARAB-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Mus musculus
UniProt: Q00690
Assay: Evaluated for the inhibitory activity against Selectin E
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 658.84, ALogP 10.33, HBA 5, HBD 4, PSA 142.03, QED 0.07
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OC(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: WIJSPGMQAQAFBU-ZEWZGCCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 516.64, ALogP 4.78, HBA 5, HBD 3, PSA 100.65, QED 0.36
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-QYEPPTMMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIKey: JRBRWFNCUIDSLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.41, ALogP -0.65, HBA 8, HBD 4, PSA 179.99, QED 0.45
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: GTQXYQJYPGXPCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.22, ALogP 4.29, HBA 6, HBD 0, PSA 69.64, QED 0.25
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccc3c(c2)OCCO3)c1
InChIKey: ZNNZRLKSXRRIAG-HKOYGPOVSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.52, ALogP 4.06, HBA 7, HBD 3, PSA 114.52, QED 0.32
Compound (SMILES): COc1ccc(OCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: CHCXLVNXKKMMBE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.44, ALogP 2.65, HBA 7, HBD 3, PSA 133.58, QED 0.51
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccccn2)c1
InChIKey: PTMOGCQRNMENQM-LTGZKZEYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 374.47, ALogP 3.69, HBA 6, HBD 3, PSA 108.95, QED 0.36
Compound (SMILES): CN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: WBERNRVMJQYKKR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 313.4, ALogP 5.2, HBA 3, HBD 1, PSA 28.16, QED 0.53
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)c1cccc2ccccc12
InChIKey: XDZFLVUHADAPKO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.52, ALogP 4.15, HBA 3, HBD 4, PSA 82.19, QED 0.34
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN2CCC[C@H]12
InChIKey: GAYSOZKZPOVDSB-QMTHXVAHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC(C)n1c(=O)n(C(=O)CC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: DKNCSSURJOYOSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.24, QED 0.86
Compound (SMILES): C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: ATNZXIACLONSSN-RFQIPJPRSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Concentration required for 50% in vitro activity against rat SDH (sorbitol dehydrogenase)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(CN(CCc1ccccc1)C(=O)CCC(=O)O)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: GMZUVGKFYTVNAM-IAKJMDHKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 585.75, ALogP 5.96, HBA 4, HBD 3, PSA 111.73, QED 0.24
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)SCCc1ccccc1
InChIKey: JIEASLDXCYOWHI-QYEPPTMMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 516.71, ALogP 6.52, HBA 4, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: DRCSETNTACRVAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.33, ALogP 2.98, HBA 6, HBD 0, PSA 69.64, QED 0.51
Compound (SMILES): O=C1NC(=O)C(Cc2cccc(OCc3ccccc3)c2)C(=O)N1
InChIKey: LHGZUAAZPCYFIW-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Inhibition of human uridine phosphorylase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.34, ALogP 1.79, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): COc1ccc(OCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: ALDCXILJAYAUTH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Cryptosporidium parvum of human origin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.39, ALogP 1.87, HBA 7, HBD 3, PSA 133.58, QED 0.59
Compound (SMILES): COc1ccc(OCCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: GWFSIQAFBODUBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.5, ALogP 3.43, HBA 7, HBD 3, PSA 133.58, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: UICCGUSKKDLVIN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.49, ALogP 1.62, HBA 8, HBD 2, PSA 126.65, QED 0.34
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccncc4)cc3)c12
InChIKey: XQRSTZJAXGSSTI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 468.5, ALogP 2.41, HBA 9, HBD 2, PSA 139.54, QED 0.32
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): C[C@H](c1ccc(-c2ccccc2)cc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-VAQLEPBLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(CC(C)C)CC2=O)c(C(C)(C)C)cc1N
InChIKey: RJBYUADDVILNHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 483.67, ALogP 6.81, HBA 6, HBD 3, PSA 92.78, QED 0.37
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)CC(C)(C)C
InChIKey: XMLBBORVZRNLDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 567.79, ALogP 8.21, HBA 6, HBD 3, PSA 95.86, QED 0.3
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1ccc(C#N)cc1
InChIKey: MCIDNGYHNKOIPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 582.77, ALogP 8.25, HBA 6, HBD 2, PSA 99.42, QED 0.28
Compound (SMILES): O=C(NO)c1cnc2cc(C(F)(F)F)ccc2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DCZIFTAWIUHEEC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 578.57, ALogP 5.83, HBA 6, HBD 2, PSA 112.49, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4cccs4)cccc23)cc1
InChIKey: XPLPBRFYVPFHDL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 546.63, ALogP 4.88, HBA 8, HBD 2, PSA 121.72, QED 0.21
Compound (SMILES): CN(C)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: WFOURUDCCXDEKT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 5.19, HBA 3, HBD 1, PSA 28.16, QED 0.52
Compound (SMILES): COc1ccc(OCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: NNYBKFNWRMTXCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrohydrofolate reductase (DHFR) of Pneumocystis carinii
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.36, ALogP 1.48, HBA 7, HBD 3, PSA 133.58, QED 0.62
Compound (SMILES): Cc1ccccc1-c1nc(N)c(CN)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: FJWMRLCDAYRKNT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 359.26, ALogP 4.47, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): NCc1c(N)nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: HQTMVECTONHOFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-7-amido-4-tri-fluoromethylcoumarin in a fluorogenic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.23, ALogP 5.18, HBA 4, HBD 2, PSA 77.82, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)(C)C)cccc23)cc1
InChIKey: NYEXRVCCRODWLT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 519.62, ALogP 5.06, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: SVIPDPNCURSLKO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 299.38, ALogP 5.17, HBA 3, HBD 2, PSA 36.95, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3snc(C)c23)cc1
InChIKey: ZAXFGRVMMQJZLL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 446.51, ALogP 2.35, HBA 8, HBD 2, PSA 121.72, QED 0.34
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NC(=O)c1cccnc1
InChIKey: JIHADIJMRIVUKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 574.74, ALogP 7.48, HBA 7, HBD 3, PSA 108.75, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3onc(C)c23)cc1
InChIKey: FHAJCDXKKGQJQW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 1911 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.44, ALogP 1.88, HBA 8, HBD 2, PSA 134.86, QED 0.34
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](COc1ccccc1)C(=O)O
InChIKey: CXWNRJVOFAKQLW-PKTZIBPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 461.51, ALogP 3.88, HBA 4, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: HHHDJHHNEURCNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 191.64, ALogP 0.99, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): O=C(O)C(COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1nn[nH]n1
InChIKey: HVAMQUDKCMUIGF-WTQRLHSKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.54, ALogP 3.51, HBA 6, HBD 3, PSA 130.09, QED 0.28
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C(O)O1
InChIKey: IXNSJPCXAKKNEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 483.67, ALogP 6.95, HBA 6, HBD 3, PSA 92.78, QED 0.35
Compound (SMILES): CC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)=O)n3)[C@@H](C)C2)n1
InChIKey: HGXYUDRHKSGZCJ-TXEJJXNPSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibition against human recombinant sorbitol dehydrogenase
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 354.41, ALogP 1.78, HBA 8, HBD 0, PSA 92.18, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)C)cccc23)cc1
InChIKey: JMTSRJRSBJJBGP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.6, ALogP 4.88, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(OC)cccc23)cc1
InChIKey: ZORDGSDKVXISJV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 494.53, ALogP 3.16, HBA 8, HBD 2, PSA 130.95, QED 0.28
Compound (SMILES): C[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-WNYOCNMUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@@H](CC(=O)O)c3ccccc3)cc2)n1
InChIKey: QQEIIOWLNXVJET-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphaV-beta3 vitronectin receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.48, ALogP 4.55, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): Cc1nc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)sc1C
InChIKey: RTOJYNJWSUUREU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.5, ALogP 2.76, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C(O)c1cc(O)c(O)c(CP(=O)(O)O)c1
InChIKey: FBADBTVHLVCADM-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) purified from Escherichia coli
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 248.13, ALogP 0.47, HBA 4, HBD 5, PSA 135.29, QED 0.39