lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)/C=C/c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C(N)=O)c2)cc1
InChIKey: ZZEYNLPFYBBVDO-YWNVXTCZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.63, ALogP 5.65, HBA 4, HBD 1, PSA 89.7, QED 0.38
Compound (SMILES): CCCCCCN1CCN(C2(c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CKPNTYRTTDOFLD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 543.67, ALogP 3.88, HBA 7, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): c1ccc2c(c1)CC1CNCC2C1
InChIKey: PKAUAOBCDVMNHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 173.26, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): COc1cccc2c1CC1CNCC2C1
InChIKey: MTWWZHMZOAQABR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)c2ccccc2)c1
InChIKey: GCQJJNXIVAQXHG-LKRWSQIDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 497.59, ALogP 6.07, HBA 5, HBD 0, PSA 72.91, QED 0.28
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)N(C)C)cc2)C(=O)C2CCCCC2)c1
InChIKey: NSULPZJDAKINJX-YWNVXTCZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.6, ALogP 5.09, HBA 4, HBD 0, PSA 66.92, QED 0.39
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(O)cc3)[nH]2)CC1
InChIKey: SUCMSYMAZXOVRG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.44, ALogP 4.26, HBA 3, HBD 2, PSA 52.15, QED 0.75
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3I)cc2)OC1(C)C
InChIKey: RHQSRIZCSYDQCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 559.26
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)c(F)c3)[nH]2)CC1
InChIKey: MTGNKYLCXIVAEY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.42, ALogP 4.83, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: DNUKGGCABDLAEO-GCJKJVERSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 476.6, ALogP 3.04, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2c[n+]([O-])ccc21
InChIKey: GVACNUIKZUGUGU-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 492.96, ALogP 1.96, HBA 5, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: ACPARYNPKYAYQD-AHKZPQOWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 534.7, ALogP 4.3, HBA 6, HBD 2, PSA 87.05, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: UEWHXLVSSMYLGO-LSYYVWMOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity using [125I]hU-II radioligand binding assay in HEK293 cell membranes expressing human Urotensin 2 receptor 
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.72, ALogP 4.03, HBA 5, HBD 3, PSA 89.7, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: DIEREUFRRRBJAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.49, ALogP 3.72, HBA 8, HBD 2, PSA 129.32, QED 0.42
Compound (SMILES): CCN(CC)CCNc1nc(NCCN(CC)CC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPBCNBXHLZMOQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 479.66, ALogP 1.77, HBA 10, HBD 4, PSA 141.4, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCCN3CCNCC3)nc(NCCN3CCNCC3)n2)cc1
InChIKey: CNAWAQWUTKWRHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 505.65, ALogP -1.1, HBA 12, HBD 6, PSA 165.46, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(NCCN3CCNCC3)nc(NCCN3CCNCC3)n2)cc1
InChIKey: QPVFGULPYDYZTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 519.68, ALogP -1.23, HBA 12, HBD 6, PSA 165.46, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5
Compound (SMILES): COC(=O)/C=C/c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C(=O)OC)c2)cc1
InChIKey: KNGOYYQZAXGIQR-YTEMWHBBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.56, ALogP 5.17, HBA 5, HBD 0, PSA 72.91, QED 0.4
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNC(COCc1cccc(F)c1)c1ccccc1
InChIKey: DJYLNBQRSVBZCR-ZZQCPNMFSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.43, ALogP 1.37, HBA 5, HBD 4, PSA 73.75, QED 0.57
Compound (SMILES): Cn1cccc1C(O)CN1CCCCC1
InChIKey: MXUQZALAHTWJAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 208.3, ALogP 1.54, HBA 3, HBD 1, PSA 28.4, QED 0.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: GKWBRFGCZAYVJV-XEZIGOATSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 932.14, ALogP -0.82, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): O=C(OCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccc(F)cc1
InChIKey: HJZYNVUFUNCDMI-NPKQBVGDSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity against alpha-Mannosidase isolated from Jack bean
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.41, ALogP 1.01, HBA 6, HBD 4, PSA 90.82, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCCC3)cc1
InChIKey: BIFJJLCVMHISJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.42, ALogP 3.34, HBA 4, HBD 1, PSA 65.09, QED 0.73
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: PBBYYGCXAHKQFJ-YLMNRMNTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 574.62, ALogP 3.16, HBA 11, HBD 0, PSA 140.73, QED 0.35
Compound (SMILES): CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: RYNHNIDEKCRWHJ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.53, ALogP 5.36, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): CCOC(=O)CCCOc1ccc(OC)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: YDVFDQCYFMIIKR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.49, ALogP 2.82, HBA 9, HBD 2, PSA 135.47, QED 0.39
Compound (SMILES): CCC(=O)c1cc(C(C)CC)c(OC(C(=O)O)c2ccccc2)c(C(C)CC)c1
InChIKey: GMWSUUCGADWYGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.53, ALogP 6.51, HBA 3, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=C(C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
InChIKey: WGQWSPXLSXKUKP-UIOOFZCWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 560.64, ALogP 5.35, HBA 5, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIKey: UXBZYLSMYOATLH-DCAQKATOSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.39, ALogP 0.09, HBA 4, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCc4ccccc43)C(F)(F)F)cc12
InChIKey: SEXWDRQEUDFISX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity for Glucocorticoid receptor in MMTV transactivation assay in human A549 lung epithelial cells at 10 uM
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.45, ALogP 4.63, HBA 5, HBD 2, PSA 92.43, QED 0.55
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
InChIKey: GLEOIKLQBZNKJZ-WDSKDSINSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 2089296.13 nM (pChEMBL 2.680000066757202)
Descriptors: MW 230.22, ALogP -1.22, HBA 4, HBD 4, PSA 115.73, QED 0.47
Compound (SMILES): CCCc1cc2c(oc(=O)n2C(C)C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: CMBADTBQKXKEOM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.58, ALogP 6.41, HBA 5, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: GXPNPXHBPYGFKO-KXPNRLJCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 656.7, ALogP 3.36, HBA 6, HBD 5, PSA 159.85, QED 0.16
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CO)C(=O)O
InChIKey: IPWKGIFRRBGCJO-IMJSIDKUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 176.17, ALogP -2.1, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1Br
InChIKey: DWQGRIVGUVJVRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.25, ALogP 2.22, HBA 6, HBD 3, PSA 124.35, QED 0.65
Compound (SMILES): COc1ccc(C#CCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: ODQMECXEXHILDP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 391.43, ALogP 2.31, HBA 7, HBD 3, PSA 137.24, QED 0.56
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QXRNAOYBCYVZCD-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 217.27, ALogP -0.97, HBA 4, HBD 4, PSA 118.44, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: XYHRVSDQGNTVRS-WBPCDWGQSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 700.71, ALogP 3.09, HBA 8, HBD 5, PSA 178.31, QED 0.15
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccccc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: CTXDQIFHYWGFBV-CONSDPRKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 606.64, ALogP 5.2, HBA 5, HBD 3, PSA 96.89, QED 0.18
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(-c3ccsc3)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: TUYZMTOTGANLMU-VMPREFPWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 612.67, ALogP 5.27, HBA 6, HBD 3, PSA 96.89, QED 0.18
Compound (SMILES): O=C(C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
InChIKey: NDWHOWIMYBKFHZ-NSOVKSMOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 554.61, ALogP 5.29, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12
InChIKey: DCKYPAZZUYXYTC-GCJOFGIHSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.32, ALogP 2.5, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccsc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: KRMVRQTVFPNOPS-HCFKQQSISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 708.88, ALogP 2.54, HBA 9, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): COc1ccc(OCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: XDSAURPJEDMHGD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 3, PSA 146.47, QED 0.49
Compound (SMILES): CCOC(=O)CCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MXQNQGPRVZDOOS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.52, ALogP 3.21, HBA 9, HBD 2, PSA 135.47, QED 0.36
Compound (SMILES): CCC(=O)c1cc(C)c(OC(C(=O)O)c2ccccc2)c(C)c1
InChIKey: YLVZYHBHDMVNKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.37, ALogP 4.1, HBA 3, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): CCC(=O)c1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(Cl)c1
InChIKey: KKRZIQSSHRSOKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.2, ALogP 4.79, HBA 3, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CC(C)COC(=O)[C@@H]1C[C@H]2C[C@@H](Oc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZOQOMMJLTPWGSU-DFGXFYAUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Inhibition of [3H]-KA binding to iontropic glutamate receptor 5
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.5, ALogP 2.59, HBA 7, HBD 2, PSA 102.02, QED 0.72
Compound (SMILES): N[C@@H](CS)C(=O)NCC(=O)O
InChIKey: ZUKPVRWZDMRIEO-VKHMYHEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 178.21, ALogP -1.56, HBA 4, HBD 4, PSA 92.42, QED 0.39
Compound (SMILES): CCCc1cc2c(=O)n(C3CCCCC3)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: DORFXNJOHDSOAZ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.64, ALogP 7.33, HBA 5, HBD 1, PSA 81.67, QED 0.32
Compound (SMILES): CCCc1cc(C(=O)C(C)C)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: HPJVMPDKCNLPBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 382.5, ALogP 5.64, HBA 3, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): CCCc1cc2c(oc(=O)n2C)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VSBAWOCZJWUIIT-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.53, ALogP 5.36, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC(F)(F)F)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: AQKZTRLPJFOUNN-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.52, ALogP 6.39, HBA 5, HBD 1, PSA 81.67, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: SSJMZMUVNKEENT-IMJSIDKUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 176.17, ALogP -2.1, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: KGIGVDGEORZUCT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 419.49, ALogP 3.09, HBA 7, HBD 3, PSA 137.24, QED 0.39
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: KQDBQKHPLFHNIW-NYUBLWNDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Inhibition of [3H]-KA binding to iontropic glutamate receptor 5
Measurement: Ki = 31750 nM (pChEMBL 4.5)
Descriptors: MW 426.57, ALogP 3.4, HBA 7, HBD 3, PSA 104.82, QED 0.56
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](O)[C@]3(C)CC[C@@H]12
InChIKey: PLSSEPIRACGCBO-AIUMHDJVSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.32, ALogP 2.21, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccccc1
InChIKey: SXQQUIDMNYCBEU-GRYCIOLGSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity towards alpha-Mannosidase isolated from Jack bean
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 222.29, ALogP -0.53, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Binding constant for MAPKAPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCC(=O)O)cccc43)cnc2n1
InChIKey: KOMMMDLJBSKWOZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.47, ALogP 3.23, HBA 8, HBD 3, PSA 144.14, QED 0.4
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1
InChIKey: JAEZFUCFEMHOTF-FSGOGVSDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of isolated human BuChE
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 522.6, ALogP 6.08, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): CCCc1cc(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VMIYOZFIEXHSPN-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.92, ALogP 6.21, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OHGNSVACHBZKSS-KWQFWETISA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.31, ALogP 0.63, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MAWHZPJVFGJFTF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.46, ALogP 2.7, HBA 7, HBD 3, PSA 137.24, QED 0.42
Compound (SMILES): Cn1cccc1C(=O)C(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: QMTVHPLEHMWCQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.25, HBA 4, HBD 0, PSA 59.38, QED 0.54
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: CUXFGPHBQAHDES-PQQNNWGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: IHNVGECPERYALR-PQQNNWGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: ORGNWZMVZFBZJX-DIPNUNPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 918.11, ALogP -1.31, HBA 10, HBD 8, PSA 317.84, QED 0.02
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-OBFLODNTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-JTQLQIEISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Concentration required to inhibit cyclooxygenase-1 in rat blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1
InChIKey: KMSYVNUQWIRJRE-FSGOGVSDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of isolated human BuChE
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 522.6, ALogP 6.08, HBA 6, HBD 1, PSA 77.1, QED 0.21
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2c4ccccc4cc4ccccc24)C3=O)c1
InChIKey: SGDJPNXFOBBUMA-HBAMXUDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE
Measurement: IC50 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 628.77, ALogP 8.79, HBA 6, HBD 1, PSA 77.1, QED 0.08
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)c1
InChIKey: PZMSOLAGWTYVMG-FSGOGVSDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of isolated human BuChE
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 597.54, ALogP 7.79, HBA 6, HBD 1, PSA 77.1, QED 0.16
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: BLBKQSCECDPYAW-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 410.55, ALogP 6.51, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: MMMXXNOXIQPQHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.49, ALogP 3.12, HBA 8, HBD 3, PSA 146.47, QED 0.42
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KRCAKIVDAFTTGJ-ARVREXMNSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 576.66, ALogP 3.54, HBA 4, HBD 7, PSA 168.89, QED 0.12
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC)c(CCC)c1O[C@H](C(=O)O)c1ccc(Cl)cc1
InChIKey: MRDSYNWVYIQSFB-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.92, ALogP 5.38, HBA 5, HBD 1, PSA 81.67, QED 0.49
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1
InChIKey: WNFYHXIHRPVKKQ-XSVYLIDLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of isolated human BuChE
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 578.71, ALogP 7.64, HBA 6, HBD 1, PSA 77.1, QED 0.13
Compound (SMILES): CCC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1
InChIKey: ZQIJTMWONIMKMF-BGDIREAQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of isolated human BuChE
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 577.72, ALogP 8.23, HBA 6, HBD 0, PSA 65.07, QED 0.07
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
InChIKey: HRTLXQVBSLLONR-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.58, ALogP 6.59, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNC(COCc1ccccc1)c1ccccc1
InChIKey: KZSSARKFPULSJW-ZZQCPNMFSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity towards alpha-Mannosidase isolated from Almond
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.44, ALogP 1.23, HBA 5, HBD 4, PSA 73.75, QED 0.58
Compound (SMILES): CNCc1ccccc1Sc1ccc(CO)cc1N
InChIKey: MVOUTMRHQVFORJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 274.39, ALogP 2.63, HBA 4, HBD 3, PSA 58.28, QED 0.73
Compound (SMILES): CCCc1cc2c(=O)n(C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: LODDUXNJHHRABT-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 383.44, ALogP 4.24, HBA 5, HBD 1, PSA 81.67, QED 0.63
Compound (SMILES): COc1ccc(OCc2ccccc2)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: DSEIBQNRLLYRRC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.47, ALogP 3.68, HBA 7, HBD 2, PSA 109.17, QED 0.51
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: MKPLSEQCTOWGFL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 416.52, ALogP 6.03, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: UPKPCBUBBFEYEF-OVJAYBENSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 650.68, ALogP 3.64, HBA 12, HBD 0, PSA 157.8, QED 0.3
Compound (SMILES): CC(C(=O)c1cccn1C)N1CCCCC1
InChIKey: XUNJRFJLOXYNRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 220.32, ALogP 2.08, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: GJRWWAJUJBKGQU-QGBCWPEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: HXZUURPOFOTOOL-QGBCWPEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: QTKFKVVSWRNJTC-MPQUPPDSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: YFRQSEJYHOCRNR-MPQUPPDSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-3 expressed in 293 HEK cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: LZRRYVADQMKIHK-MPQUPPDSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 904.09, ALogP -1.3, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: ZOTOEZBDEXRVQQ-PSXMRANNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 904.09, ALogP -1.35, HBA 10, HBD 8, PSA 317.84, QED 0.02
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCCC(=O)O)cccc43)cnc2n1
InChIKey: BAGQIJPKNANUQO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.53, ALogP 4.01, HBA 8, HBD 3, PSA 144.14, QED 0.29
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WVHUFSCKCBQKJW-HKUYNNGSSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 424.46, ALogP 0.67, HBA 5, HBD 6, PSA 157.54, QED 0.3
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: BMPWRPJAGOEYLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 368.47, ALogP 5.39, HBA 3, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CCCc1cc2c(oc(=O)n2CCC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VGNJRUSCVGOQDZ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.58, ALogP 6.24, HBA 5, HBD 1, PSA 81.67, QED 0.37
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: HYNVYNNQZORRBL-HPSLPFNASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 618.73, ALogP 3.6, HBA 8, HBD 4, PSA 148.11, QED 0.18
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3ccccc3)cc2cn1
InChIKey: GMRQZYNUHURXII-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.64, ALogP 5.75, HBA 5, HBD 3, PSA 82.18, QED 0.33
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OIZVBIOZOWQPPG-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): O=C(OCC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1)c1ccccc1F
InChIKey: QQGVPSUXPTWEQC-NPKQBVGDSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity against alpha-Mannosidase isolated from Jack bean
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.41, ALogP 1.01, HBA 6, HBD 4, PSA 90.82, QED 0.54
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: YLPWIVXPAOTLTE-MDUHTVMBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 526.54, ALogP 1.05, HBA 12, HBD 0, PSA 157.8, QED 0.36
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: ZMFWEJXNCWIVOL-FPJSXKKWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 694.73, ALogP 4, HBA 13, HBD 0, PSA 167.03, QED 0.27
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)CC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIKey: FMNIEHIAIMPDIG-ZTKZIYFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of isolated human BuChE
Measurement: IC50 = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 630.78, ALogP 7.1, HBA 8, HBD 1, PSA 95.56, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: GYUDZHCBKASPDK-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.47, ALogP 6.41, HBA 3, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1NC(C(=O)O)c1ccc(C(C)C)cc1
InChIKey: DCBJNLJZSGHLEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.57, ALogP 6.55, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): COc1ccc(I)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: CFTCUSCIZZTKPF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 421.24, ALogP 2.7, HBA 6, HBD 2, PSA 99.94, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: AGHBAKADTCMYIY-RCZUJUSPSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 662.73, ALogP 3.42, HBA 7, HBD 5, PSA 159.85, QED 0.16
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CNC1CCc2ccccc21
InChIKey: WHMUBFWFVIHUPX-WTUNAVPPSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity towards alpha-Mannosidase isolated from Jack bean
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 248.33, ALogP -0.04, HBA 4, HBD 4, PSA 64.52, QED 0.61
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CNCc2ccccc2)N[C@@H]1O
InChIKey: GTWDNIHZCBBNKH-DDHJBXDOSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Binding affinity towards alpha-Mannosidase isolated from Jack bean
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 238.29, ALogP -1.21, HBA 5, HBD 5, PSA 84.75, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(Br)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: FEFUCXDVRGVBHX-QPGFMSSHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: UGESQUIYSVISDX-BPEUDQIESA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 702.85, ALogP 2.48, HBA 8, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIKey: BYXHQQCXAJARLQ-ZLUOBGJFSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 231.25, ALogP -1.57, HBA 4, HBD 4, PSA 121.52, QED 0.46
Compound (SMILES): CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: LAFWUMIZQZGZAR-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.58, ALogP 6.41, HBA 5, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): COc1ccc(I)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: JLYBTCUUMJBPSE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii DHFR
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.24, ALogP 2.7, HBA 6, HBD 2, PSA 99.94, QED 0.63