lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(O)cc1
InChIKey: HQPJIWFXJJJLTM-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 420.34, ALogP 3.81, HBA 4, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): COC(=O)CS(=O)(=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O
InChIKey: RQQRIKFVPXAHTG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 569.57, ALogP -0.64, HBA 12, HBD 0, PSA 183.62, QED 0.29
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QRDWXFVFNMPNCT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.31, ALogP 2.71, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCCN1Cc2c(N3CCN(C)CC3)nc3ccccc3c2C1=O
InChIKey: BSFUWPZJRYENIV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 324.43, ALogP 2.35, HBA 4, HBD 0, PSA 39.68, QED 0.87
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)Cc1ccccc1
InChIKey: KZYHORAOHSXDGV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 388.51, ALogP 3.57, HBA 4, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)c(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: CQFGUYZLDREDCM-WAMOPIEASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H](c1cc(F)cc(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MXCOKTIVFYVYAG-BTBCQHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 286.3, ALogP 1.97, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(O)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: AABAZSPWJLHYBX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.44, ALogP 0.12, HBA 9, HBD 1, PSA 143.41, QED 0.5
Compound (SMILES): C=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: SPEKKKWCEBGMGP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 530.45, ALogP 2.56, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): CCc1ccccc1
InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Dissociation constant against T4 lysozyme mutant L99A
Measurement: Kd = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 106.17, ALogP 2.25, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): N#Cc1ccc(N[C@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)nc1
InChIKey: DNRULGSPUYABLM-RDBSUJKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 310.36, ALogP 0.61, HBA 6, HBD 2, PSA 104.84, QED 0.85
Compound (SMILES): Clc1ccc(Cl)c2ccccc12
InChIKey: JDPKCYMVSKDOGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): Cc1cc(C)c2ccccc2n1
InChIKey: ZTNANFDSJRRZRJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 157.22, ALogP 2.85, HBA 1, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): COC(=O)C1C(c2ccc(C)c(F)c2)CC2CCC1N2C
InChIKey: ZIXPADCAHDMWPA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine transporter
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C(c2ccc(F)c(C)c2)CC2CCC1N2C
InChIKey: JWQGRCSMNJKNOQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine transporter
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 291.37, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2F)cc1
InChIKey: VMQRFRKRKATULH-UUILKARUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against recombinant Falcipain-2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.82, ALogP 6.16, HBA 2, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): C=CCCCCC(NC(=O)c1cccc(O)c1OCCCC=C)C(O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: PZQYHDLWEHJYEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 602.79, ALogP 5.3, HBA 7, HBD 3, PSA 125.4, QED 0.14
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(C(C)C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: IONOTTKMCUPROZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.52, ALogP 1.54, HBA 8, HBD 0, PSA 123.18, QED 0.46
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(/C=C/c3ccc(C(F)(F)F)cc3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: DJVDXXZVNUTONY-XBXARRHUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 603.58, ALogP 3.6, HBA 8, HBD 0, PSA 123.18, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JDOPFEZNSVTHSH-USHQGOFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.21, ALogP 2.45, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCCCOC(=O)CCCOC(=O)Oc1cccc(Cl)c1
InChIKey: NAGKHCMQFIFFKE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.79, ALogP 4.37, HBA 5, HBD 0, PSA 61.83, QED 0.38
Compound (SMILES): Cc1cccc2ccccc12
InChIKey: QPUYECUOLPXSFR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 142.2, ALogP 3.15, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): Cc1ccc2ccccc2c1
InChIKey: QIMMUPPBPVKWKM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 142.2, ALogP 3.15, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)Nc2ccccc2)CN1
InChIKey: HXXGZMZPSFVWAF-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 327.39, ALogP 1.05, HBA 4, HBD 3, PSA 97.26, QED 0.77
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BRCRPMJRHQPZEZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): COc1cccc(CC2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)c1
InChIKey: YGNJTTKYTUKVJB-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.31, ALogP 5.16, HBA 3, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): O=C(CC1CCCCC1)Nc1ccccc1
InChIKey: WIFWWZGKYZCASF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 217.31, ALogP 3.6, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1)NC1CCCCC1
InChIKey: ZFEBPJQSSNUJGT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 217.31, ALogP 2.68, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCl
InChIKey: OJZFVOGTYOBPKD-GVARAGBVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of 20S proteasome in HEK293 cells after 24 hrs by microscopic analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.8, ALogP 1.36, HBA 4, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): COc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1OC
InChIKey: FETBAUCQXCPADP-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 344.42, ALogP 1.36, HBA 6, HBD 2, PSA 86.62, QED 0.84
Compound (SMILES): Clc1ccccc1-c1ccccc1
InChIKey: LAXBNTIAOJWAOP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 188.66, ALogP 4.01, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: GQLZRVHYGCXHSR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 499.6, ALogP 2.9, HBA 8, HBD 0, PSA 108.01, QED 0.38
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: YRWKEEDITQJPCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory constant against beta-lactamase AmpC from Escherichia coli
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 317.78, ALogP 2.9, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): O=C(Cc1ccc(F)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: ZQYUGJJIJIICMA-MOSHPQCFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.29, ALogP 5.16, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(N3CCOCC3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: JUNMONHKSYYEGL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 15350 nM (pChEMBL 4.809999942779541)
Descriptors: MW 518.55, ALogP 0.25, HBA 10, HBD 0, PSA 135.65, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1CO)NC1CCCCC1
InChIKey: UJCKPTOSANOBLN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.33, ALogP 2.63, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CCCCN(CCCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: VYZHAKMQCIOUER-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 396.58, ALogP 4.34, HBA 4, HBD 0, PSA 39.68, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(F)cc1C(F)(F)F)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: HXWSRQAMUHIDLU-BTBCQHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 336.3, ALogP 2.85, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(-c3ccc(F)c(Cl)c3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: MWKDEUQMSMMSHK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 561.98, ALogP 2.87, HBA 8, HBD 0, PSA 123.18, QED 0.33
Compound (SMILES): CCCCCOC(=O)CCCCC(=O)Nc1cccc(Cl)c1
InChIKey: IQHCNEGTPWVMDQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.84, ALogP 4.57, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2COC3=O)CC1
InChIKey: RVDXBONDUYQZBT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 283.33, ALogP 1.66, HBA 5, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1
InChIKey: SIBBOAPWBIDMPM-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 309.37, ALogP 1.22, HBA 5, HBD 2, PSA 91.95, QED 0.88
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cc(F)cc(F)c1)N2
InChIKey: BTXOQFKISOWLCT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine transporter
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCCCCC1CCC(=O)O1
InChIKey: PHXATPHONSXBIL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 184.28, ALogP 3.05, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
InChIKey: NGWSFRIPKNWYAO-SHTIJGAHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Reversible inhibition of human erythrocyte derived 20S proteasome subunit beta1 after 30 mins by fluorogenic assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 313.78, ALogP 1.13, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)cc1
InChIKey: GRNNEUJWSGMBGL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibitory constant against beta-lactamase AmpC from Escherichia coli
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 362.41, ALogP 0.89, HBA 6, HBD 3, PSA 143.63, QED 0.72
Compound (SMILES): O=C1N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)C1(CCOCc1ccccc1)CCOCc1ccccc1
InChIKey: OKBSEDNINJGMAP-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 589.52, ALogP 7.49, HBA 4, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): O=C(CCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1
InChIKey: GMTWYXIIAOLTTJ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 485.34, ALogP 6.1, HBA 3, HBD 0, PSA 57.69, QED 0.3
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccncc2)Cc2cc(C#N)ccc21
InChIKey: VXYRLLDULVRHBY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.65, ALogP 2.22, HBA 8, HBD 1, PSA 124.22, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: XHEJGOZBLJQDOZ-QQDOKKFESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against recombinant Falcipain-2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.85, ALogP 5.61, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)Cc1cccc(Cl)c1
InChIKey: YAHVPJABNUYWPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.84, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): Cc1ccc(CCC(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)cc1
InChIKey: RRXXFPKQBZUTAB-JWGURIENSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.36, ALogP 5.72, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): CCOC(=O)c1c(CC)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: KGBGMAHLDKJAJN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 327.43, ALogP 2.73, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)OCC
InChIKey: SRKSNSDIFZUBNH-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 341.46, ALogP 3.12, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CCCCC1CCCCC1
InChIKey: GGBJHURWWWLEQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 140.27, ALogP 3.76, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: LNNRPGCPPFJQSP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 515.64, ALogP 3.16, HBA 8, HBD 0, PSA 100.05, QED 0.37
Compound (SMILES): O=C1C(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: NADXXHROOJFSDL-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.18, ALogP 6.45, HBA 2, HBD 0, PSA 40.62, QED 0.4
Compound (SMILES): CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@]1(O)CO
InChIKey: ONSKSKMJNHEONW-WINIVTDRSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of baculovirus expressed human trkA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.51, ALogP 4.09, HBA 5, HBD 4, PSA 99.51, QED 0.32
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC2CCCCC2)CN1
InChIKey: VAKOYBQSJNWTKQ-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 290.41, ALogP 1.15, HBA 4, HBD 2, PSA 68.16, QED 0.82
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C(C)C)C(C)C
InChIKey: AWIDORBJJWEWAP-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 368.52, ALogP 3.55, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RQEBCNUHAMCZRZ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.3, ALogP 1.97, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)C1CC1
InChIKey: YVDOEEDELRGSCN-WJDWOHSUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.24, ALogP 4.04, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CN(C)C3=O)CC1
InChIKey: DCBHRHTXNFJMAF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 296.37, ALogP 1.57, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): CCN1Cc2c(N3CCN(C)CC3)nc3ccccc3c2C1=O
InChIKey: PWKQEXPMOVQFOT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 310.4, ALogP 1.96, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: BFZGOTURPZHLCU-GIDUJCDVSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against recombinant Falcipain-2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.84, ALogP 5.88, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: MOFHAGFIUWSZCB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.93, ALogP 4.23, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCC/C=C\COc3c(O)cccc3C(=O)N2)cc1
InChIKey: VLCHKLWDNXNIPB-VURMDHGXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.69, ALogP 3.72, HBA 7, HBD 3, PSA 125.4, QED 0.43
Compound (SMILES): C=CCCCCC(NC(=O)c1cccc(O)c1OCCC=C)C(O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: PKFVXTQKCHTVBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 602.75, ALogP 4.63, HBA 8, HBD 3, PSA 134.63, QED 0.17
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(-c3ccco3)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: NQKDMUZXDTVKOX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.5, ALogP 1.67, HBA 9, HBD 0, PSA 136.32, QED 0.37
Compound (SMILES): C[C@@H](c1cccc(F)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ILNHOFMSGDSVRC-USHQGOFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): N#CC1(c2ccc(CC3C(=O)N(c4ccc(Cl)cc4)N(c4ccc(Cl)cc4)C3=O)cc2)C=CC=CC1
InChIKey: JTXHNRAPIGDNQA-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.41, ALogP 6.42, HBA 3, HBD 0, PSA 64.41, QED 0.37
Compound (SMILES): Cc1ccc(C)c2ccccc12
InChIKey: APQSQLNWAIULLK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CC1CCC(=O)O1
InChIKey: GAEKPEKOJKCEMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 100.12, ALogP 0.71, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COC1=CC(=O)OC1
InChIKey: VOYDEHILKLSVNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 68700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 114.1, ALogP 0.07, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): CCCN(CCC)C(=O)c1c(CC)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: NBNXXADQMVENTB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.55, ALogP 3.81, HBA 4, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWDPBNBMFRTKEL-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 449.34, ALogP 4.01, HBA 5, HBD 1, PSA 78.72, QED 0.39
Compound (SMILES): CCCCCCC(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BQABXUIGNYSGOR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.55, ALogP 4.37, HBA 2, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1CO)NC1CCCCC1
InChIKey: RIWYCPBQWCUYAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.34, ALogP 2.17, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: FGCFEZQJQQHJNT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 452.69, ALogP 5.9, HBA 4, HBD 0, PSA 39.68, QED 0.38
Compound (SMILES): CCCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)N(C)Cc1ccccc1
InChIKey: LYRPEEGFRXLGPT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.57, ALogP 4.21, HBA 4, HBD 0, PSA 39.68, QED 0.6
Compound (SMILES): C=CCCCCC(NC(=O)c1cccc(O)c1OCCC=C)C(O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JNRAGFTUEPPSIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.77, ALogP 4.91, HBA 7, HBD 3, PSA 125.4, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIKey: QYNQJPUXKYUIKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 562.73, ALogP 4.33, HBA 7, HBD 3, PSA 125.4, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1
InChIKey: HZZWNCCFXOXEGZ-OUKQBFOZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against recombinant Falcipain-2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.83, ALogP 5.28, HBA 3, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(F)c(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FQCCXJSZQKYTIO-BTBCQHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): C[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BQVZICWQBFTOJX-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 2
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccccc1
InChIKey: YCHPZOJZBVTAMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 virion reverse transcriptase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.38, ALogP 2.7, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1ccccc1)CN2Cc1c[nH]cn1
InChIKey: OLCWFLWEHWLBTO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2cc[n+](C)cc2)CC1.[Cl-]
InChIKey: IVFWVHUTPXAGGB-UHFFFAOYSA-M
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.58, ALogP 1.99, HBA 5, HBD 2, PSA 95.76, QED 0.3
Compound (SMILES): COC(=O)C[S+]([O-])c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O
InChIKey: XRKFHSGGDOPZTN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 553.57, ALogP -0.3, HBA 11, HBD 0, PSA 172.54, QED 0.24
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UBHBVXJIIKXFGI-PHMSSXDFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.42, ALogP 3.35, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
InChIKey: SUEOSKDNYVFGRN-UUILKARUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against recombinant Falcipain-2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.73, ALogP 7.19, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CS(=O)(=O)O.N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncn4)CC3)cc2C1
InChIKey: YUJUELSXHGAEBS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.48, ALogP 1.48, HBA 6, HBD 3, PSA 128.66, QED 0.5
Compound (SMILES): CCCCCOC(=O)CCCOC(=O)Cc1cccc(Cl)c1
InChIKey: JQTLSSLSLKWJOH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.82, ALogP 3.94, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: HTANEYSVDWYDCX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.49, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FRFKXRWIBACCCN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.56, ALogP 5.99, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GZKGGHUTCBGDES-IRGGMKSGSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 closed state by fluorescence polarization anisotropy
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 585.79, ALogP 2.46, HBA 5, HBD 5, PSA 145.5, QED 0.3
Compound (SMILES): O=C1C(Cc2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: UNCWMEQDNIFBEQ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.73, ALogP 5.8, HBA 2, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)CN1
InChIKey: MNQYULWVRDDPQS-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 312.37, ALogP 0.66, HBA 4, HBD 2, PSA 85.23, QED 0.86
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: UQPBEYBGEYZEHF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 591.12, ALogP 4.17, HBA 10, HBD 0, PSA 120.9, QED 0.28
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)Nc1ccccc1N1CCCCC1
InChIKey: LVMRYUZGVABDST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory constant against beta-lactamase AmpC from Escherichia coli
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): COc1ccc2ccccc2c1
InChIKey: LUZDYPLAQQGJEA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 158.2, ALogP 2.85, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): Cc1cnc2ccccc2c1
InChIKey: DTBDAFLSBDGPEA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Clc1cccc2c(Cl)cccc12
InChIKey: ZBQZXTBAGBTUAD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 197.06, ALogP 4.15, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CC2CCCCC2)cc1
InChIKey: SCFJMQSXUCFKPS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.34, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): C[C@@H]1C[C@H]2[C@H](C(=O)O)[C@H]2[C@]1(N)C(=O)O
InChIKey: XMDHIHAVEVYYTH-QNDZYWSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-341495 binding to membranes expressing recombinant human Metabotropic glutamate receptor 2
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: MWXJJTMEUGWKKY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.47, ALogP 0.72, HBA 8, HBD 0, PSA 123.18, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LYKJRGXYNJFYHT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 268.31, ALogP 1.83, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CN(Cc2ccccc2)C3=O)CC1
InChIKey: BYJIHXTUHFPCPE-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 372.47, ALogP 3.14, HBA 4, HBD 0, PSA 39.68, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(N2CCN(C)CC2)nc2ccccc12
InChIKey: YTEKMHOIDSZTLQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 299.37, ALogP 2.16, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: RLPQEDLXFSQTGA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 630.57, ALogP 4.76, HBA 8, HBD 0, PSA 100.05, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2csc(C)c2C(=O)O)cc1
InChIKey: GGJKFCGFPZUTGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory constant against beta-lactamase AmpC from Escherichia coli
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.38, ALogP 2.86, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)CN1
InChIKey: DKVAMQIVYVSNDC-YDHLFZDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 348.43, ALogP 0.21, HBA 5, HBD 2, PSA 102.3, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)NC2CCCCC2)cc1
InChIKey: OUQSDJMKYLLVED-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.34, ALogP 2.69, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)NC1CCCCC1
InChIKey: WPLYTRWMCWBZEN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 218.3, ALogP 3.14, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCCN(CCC)C(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIKey: LWPDMBRHQRQDNV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 368.53, ALogP 3.56, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): CN1CCN(c2cc(C(=O)N(C)Cc3ccccc3)c3ccccc3n2)CC1
InChIKey: VNUJLXFUNRPPGM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 374.49, ALogP 3.26, HBA 4, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(F)cc1Cl)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGKWSRRJDUOTKJ-BTBCQHECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 302.75, ALogP 2.48, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C2CCCCCCCOc3c(O)cccc3C(=O)N2)cc1
InChIKey: FTEGNCQZPKADDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus 1 protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 548.7, ALogP 3.94, HBA 7, HBD 3, PSA 125.4, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): O=C1C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: CUJXUKSKAVONMG-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.28, ALogP 7.18, HBA 2, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NCCc2ccccc2)CN1
InChIKey: GXBOAAQCBVCIKM-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 312.42, ALogP 1.06, HBA 4, HBD 2, PSA 68.16, QED 0.85
Compound (SMILES): O=C(CCc1ccc(F)cc1)N/C(=C\c1ccc(Oc2ccccc2Br)cc1)C(=O)O
InChIKey: SVLAOVNZVKAENM-QNGOZBTKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 484.32, ALogP 5.56, HBA 3, HBD 2, PSA 75.63, QED 0.41