lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: HXJDAZQCLMWSPZ-GFCCVEGCSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.25, ALogP 5.26, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nc(N)nc2s1
InChIKey: PRHFNUFTGSQDAG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 332.82, ALogP 3.34, HBA 5, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): C[C@@H](Oc1cccc2ncccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: MPMFFQKULZFNCW-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.81, ALogP 4.61, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): Cc1cc2c(cc1Cc1cccc(Cl)c1Cl)c(=O)c(C(=O)O)cn2CCO
InChIKey: WBSJEVXLQLNTQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 406.26, ALogP 3.9, HBA 4, HBD 2, PSA 79.53, QED 0.67
Compound (SMILES): O=C(O)c1cn(CCO)c2cc(C(F)(F)F)c(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: DNZIJGPLYCYKQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.24, ALogP 4.61, HBA 4, HBD 2, PSA 79.53, QED 0.58
Compound (SMILES): C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: SVKHERCOWKMPQO-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.81, ALogP 3.85, HBA 5, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): C[C@@H](Oc1cccc2c1ccc[n+]2[O-])c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: KWGAZSLMUCKQFA-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.81, ALogP 3.85, HBA 5, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): CC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: FNNYFRCNFHNVAK-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.84, ALogP 4.03, HBA 4, HBD 2, PSA 79.53, QED 0.65
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN(C)C)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: FFCLCTHAQCJCLU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.38, ALogP 3.94, HBA 7, HBD 2, PSA 93.37, QED 0.56
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN4CCC(F)(F)CC4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: FRQWOJZIGXMKKS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 530.43, ALogP 5.11, HBA 7, HBD 2, PSA 93.37, QED 0.44
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1.Cl
InChIKey: VEYWWAGBHABATA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to biotinylated human FAK FAT domain by biolayer interoferometry
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
InChIKey: FAWOLVVGBUHQJA-HXUWFJFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.92, ALogP 4.67, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: DWEHMLBGRQZUJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from wild type human cloned dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 423.59, ALogP 3.39, HBA 6, HBD 1, PSA 52.88, QED 0.44
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCNC(=S)NCCCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2nccn2C)cn1C
InChIKey: NEFJBPASTWHPLQ-HTDQPXGMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 940.22, ALogP 3.07, HBA 13, HBD 7, PSA 211.95, QED 0.08
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CSCCNC(=S)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: WWKJNOAPGVXPBZ-VMFKDNOXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1357.61
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nccn3C)cn2C)cn1C
InChIKey: UQXPQBMEEWMIMW-NHBMGESZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 772.88, ALogP 2.8, HBA 11, HBD 6, PSA 201.61, QED 0.18
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(I)cc1
InChIKey: FABNNBVOJAHLFU-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 495.49, ALogP 7.72, HBA 1, HBD 1, PSA 29.1, QED 0.14
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: FRFSAUPOCJTACG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.58, ALogP 3.33, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCOC(=O)c1csc(N/N=C(\C)c2ccncc2)n1
InChIKey: LTGOPTWEELVVIO-CXUHLZMHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 127.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.35, ALogP 2.55, HBA 7, HBD 1, PSA 76.47, QED 0.52
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1
InChIKey: QIISCCNVUJLJPM-NQLNTKRDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.65, ALogP 7.17, HBA 2, HBD 1, PSA 38.33, QED 0.2
Compound (SMILES): N=C(NCCCCCN)NCCC1CCCCC1
InChIKey: FBJLZPFENNYROG-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 254.42, ALogP 2.2, HBA 2, HBD 4, PSA 73.93, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1cccc(OC)c1
InChIKey: NHKSMDSAHHJEBL-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.67, ALogP 7.5, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccccc1OC
InChIKey: YQPSGXQTYVNZTF-NQLNTKRDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 413.65, ALogP 7.17, HBA 2, HBD 1, PSA 38.33, QED 0.2
Compound (SMILES): COc1cccc(CNC(=N)NCCCCCN)c1
InChIKey: DEUODCMEKLBJFZ-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 264.37, ALogP 1.44, HBA 3, HBD 4, PSA 83.16, QED 0.33
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccccc1OC
InChIKey: GKCWPCLQCFAVCZ-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 437.67, ALogP 7.5, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): C=C(C)CCNC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChIKey: JMFSNVDWLIQZMS-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.69, ALogP 3.82, HBA 3, HBD 7, PSA 121.84, QED 0.07
Compound (SMILES): N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCc1ccccc1
InChIKey: VCWXOQKABRAOAZ-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 445.7, ALogP 4.05, HBA 3, HBD 7, PSA 121.84, QED 0.09
Compound (SMILES): NC(=O)CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: NLLFGVOXJVFWDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.26, ALogP 3.47, HBA 4, HBD 2, PSA 102.39, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)CCc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)c3n2CC(C)(C)C3)cc1
InChIKey: PBOXDWJKYPDQMV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 547.12, ALogP 6.8, HBA 4, HBD 1, PSA 68.17, QED 0.28
Compound (SMILES): Clc1ccc2[nH]ccc2c1
InChIKey: MYTGFBZJLDLWQG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity towards Nurr1 ligand binding domain (unknown origin) measured by microscale thermophoresis (MST) method
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): c1ccc(CNc2ccc(OC[C@H]3CCCN3)cc2)cc1
InChIKey: HITMFLNAOQIZSN-QGZVFWFLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.39, ALogP 3.43, HBA 3, HBD 2, PSA 33.29, QED 0.85
Compound (SMILES): CCCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: USXKCGZOLGQHRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.27, ALogP 5.01, HBA 3, HBD 1, PSA 59.3, QED 0.67
Compound (SMILES): Cn1ccc2c(N(C(=O)C(=O)O)c3ccccc3C(=O)O)cccc21
InChIKey: MFEDDJWUIYXSGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.32, ALogP 2.63, HBA 4, HBD 2, PSA 99.84, QED 0.72
Compound (SMILES): CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CCO)c1)C(=O)O
InChIKey: DLSXTPZDUHHJDU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.42, ALogP 0.8, HBA 6, HBD 5, PSA 181.54, QED 0.34
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(N(CC(Cc2ccccc2)C(=O)O)C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: NOTFXTQAIRSWNF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 735.79, ALogP 3.95, HBA 10, HBD 5, PSA 218.1, QED 0.08
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCOCCOc1cccc(O)c1C(=O)OC
InChIKey: XNGZNXOMBOBILN-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 693.66, ALogP 2.66, HBA 11, HBD 5, PSA 227.33, QED 0.06
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: OTMNOTCXOZYBKB-PXLJZGITSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 792.89, ALogP 5.83, HBA 8, HBD 5, PSA 208.51, QED 0.05
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(C)CCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12
InChIKey: ABTWHIRARCUFHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 628.68, ALogP 5.55, HBA 8, HBD 4, PSA 162.7, QED 0.08
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bid BH3 peptide binding to human GST-tagged MCL1 preincubated for 5 mins followed by FITC-labeled Bim BH3 peptide addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): CC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1
InChIKey: UCWHHFGTUDDROG-QNHVPCAPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.58, ALogP 5.44, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): Cc1cc2cc(NC(=O)c3nnc(-c4ccccc4N)o3)ccc2[nH]1
InChIKey: XCOXVCPPLXSBCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 333.35, ALogP 3.36, HBA 5, HBD 3, PSA 109.83, QED 0.5
Compound (SMILES): Cn1ccc(NC(=O)c2nnc(-c3ccccc3N)o2)n1
InChIKey: WMPGIQDGHIZCND-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.28, ALogP 1.3, HBA 7, HBD 2, PSA 111.86, QED 0.7
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)c1cc(Br)ccc1N
InChIKey: ZWRFOEILEKTYLZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.24, ALogP 1.99, HBA 6, HBD 3, PSA 124.51, QED 0.52
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2csc(-c3cccs3)n2)o1
InChIKey: VMEFKJULFNYVEW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.46, ALogP 3.43, HBA 8, HBD 2, PSA 106.93, QED 0.51
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccc3c(c2)OCO3)o1
InChIKey: ODBWYAHCDVFRMB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.32, ALogP 1.98, HBA 7, HBD 2, PSA 112.5, QED 0.7
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@H]1C=C[C@@]2(C(=O)O)[C@H](CC(C)=C[C@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1
InChIKey: OTBMTWUPWVANPM-RYPYQSNRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescent-tagged BH3 domain of Bak from Bcl-xL by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 468.68, ALogP 7.44, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(CCC(=O)N2N=Cc3ccccc3C2C)c1OC
InChIKey: VBASTGYHLLRXMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 460.54, ALogP 3.12, HBA 8, HBD 2, PSA 128.95, QED 0.55
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)o1
InChIKey: YKRSFVGMYWINDW-LSDHHAIUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 336.35, ALogP 1.71, HBA 6, HBD 3, PSA 114.27, QED 0.63
Compound (SMILES): CC1C2CCC(C)(C2)C1NC(=O)c1nnc(-c2ccccc2N)o1
InChIKey: AVUXHUIZGHQNKL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 326.4, ALogP 2.87, HBA 5, HBD 2, PSA 94.04, QED 0.85
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2c(N)cccc2F)o1
InChIKey: RPZINHDOUHGKIS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 327.32, ALogP 1.97, HBA 6, HBD 3, PSA 120.06, QED 0.63
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCCC2)c1OC
InChIKey: ZUYBUZQESBVOMM-OUKQBFOZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 526.64, ALogP 4.76, HBA 8, HBD 2, PSA 128.95, QED 0.42
Compound (SMILES): COc1cc(CNC(=O)c2nnc(-c3ccccc3N)o2)cc(OC)c1OC
InChIKey: DBDYRVWLILDRJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.39, ALogP 2.27, HBA 8, HBD 2, PSA 121.73, QED 0.6
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OCCN1CCOCC1
InChIKey: AJSMJPXCIPMAEN-VAWYXSNFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 619.73, ALogP 3.93, HBA 10, HBD 2, PSA 141.42, QED 0.25
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: YWWSGKYAMVMIMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 527.63, ALogP 3.31, HBA 9, HBD 2, PSA 113.33, QED 0.39
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)cc1
InChIKey: BCTJBMRLXUOXJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 436.52, ALogP 2.01, HBA 8, HBD 3, PSA 109.23, QED 0.57
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)OCCO)cc4)nc32)CC1
InChIKey: SLESJLZOADSRKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.57, ALogP 2.27, HBA 11, HBD 2, PSA 144.17, QED 0.49
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc32)CC1
InChIKey: PNVCJWPREJZASR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 557.62, ALogP 3.77, HBA 10, HBD 2, PSA 139.63, QED 0.38
Compound (SMILES): CCCCN(C)C(=O)C(=O)N(C)CCCC/C=C\CCCCCCC(=O)O
InChIKey: HIHFVHJAGUXUCZ-CLFYSBASSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 17622 nM (pChEMBL 4.75)
Descriptors: MW 382.55, ALogP 3.86, HBA 3, HBD 1, PSA 77.92, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1
InChIKey: UDZRKYJBCBRYNW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 416.55, ALogP 5.14, HBA 6, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): Nc1ncnc2c1nnn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZTAQMRJGWYNIJC-NRJACJQQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.41, ALogP -2.04, HBA 12, HBD 5, PSA 195.52, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCNC1=O
InChIKey: FPSCSFRHCCJLDN-ORCWKVIUSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of carboxypeptidase A (unknown origin) assessed as reduction in degradation of N-(4-methoxyphenylazoformyl)-Phe-OH using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 909.1, ALogP 1.33, HBA 10, HBD 12, PSA 317.5, QED 0.06
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(OC)c4)c3)ccnc12
InChIKey: LVNMQZPNEQWUKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.83, HBA 7, HBD 1, PSA 94.82, QED 0.48
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(Br)c4)c3)ccnc12
InChIKey: GRNRCYLMJBEEDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.31, ALogP 4.59, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: YMMPYUOHWIGNHQ-XTMLTMLVSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.52, ALogP 0.72, HBA 11, HBD 5, PSA 168.64, QED 0.29
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2cc[nH]n2)ccc1Cl
InChIKey: RYMGBXRKZKAPEA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.85, ALogP 3.55, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)ccnc12
InChIKey: UJQMWDXTLBSHIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.41, ALogP 4.72, HBA 7, HBD 1, PSA 94.82, QED 0.41
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)ccnc12
InChIKey: JIVQWFZRSLHDMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)c3)ccnc12
InChIKey: LNEZCTJJIDDWKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.44, ALogP 5.15, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(OC)c(C(F)(F)F)c4)c3)ccnc12
InChIKey: OQAJZRGPPOXKEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 484.43, ALogP 4.85, HBA 7, HBD 1, PSA 94.82, QED 0.39
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: WZMUJUUYKWVGEE-FOYDDCNASA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 564.67, ALogP 2.3, HBA 11, HBD 5, PSA 168.64, QED 0.16
Compound (SMILES): NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: APAPOJUCRZTCHD-WOUKDFQISA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.38, ALogP -1.28, HBA 10, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)ncnc43)[C@H](O)[C@@H]2O)CN1
InChIKey: IEFYFVPAOMYINX-OGFANMSHSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 576.68, ALogP 2.32, HBA 11, HBD 5, PSA 154.65, QED 0.19
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccno2)s1
InChIKey: ANIIESDXRKDDDG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 445.57, ALogP 5.54, HBA 8, HBD 1, PSA 85.09, QED 0.38
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccc(-c5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: AJASNJHKLZFEOV-RLOJTGAKSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 599.11, ALogP 2.96, HBA 11, HBD 5, PSA 168.64, QED 0.12
Compound (SMILES): CC(C)C(CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIKey: ATAYILSOPBDUTC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 422.57, ALogP 4.74, HBA 4, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(N)nc(-c2ccco2)c1[N+](=O)[O-]
InChIKey: WJAZVKMCXZWOKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.31, ALogP 2.49, HBA 8, HBD 2, PSA 146.41, QED 0.52
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(Cl)c1
InChIKey: JLGNQQIARZBSBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 289.72, ALogP 2.91, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIKey: XHTRUFHCZQQMOM-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 438.83, ALogP 4.41, HBA 4, HBD 2, PSA 71.33, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3oncc3-c3nc4ccccc4s3)cc2)cc1
InChIKey: ZWGYMUKDVKDZKO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 5.43, HBA 7, HBD 1, PSA 94.32, QED 0.36
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(F)c2)cc(-c2ccco2)n1
InChIKey: WPZSHLBDZYXRMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1F)Nc1c(Cl)ccc2c(=O)n(C3CC3)ccc12
InChIKey: SDLZXOVEIPZEOS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 438.81, ALogP 5.33, HBA 3, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC(C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: XYNNEMHCLNODBL-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 59510 nM (pChEMBL 4.21999979019165)
Descriptors: MW 437.58, ALogP 3.35, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)nc2n(CCCOC)c1=O
InChIKey: PFHDEXCGRYGQEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 517.55, ALogP 2.5, HBA 9, HBD 3, PSA 148.92, QED 0.24
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(Cl)c(F)c1
InChIKey: GZIAPJGVWLAODM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(Cl)ccc1F
InChIKey: BWRRLVWINYUUMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/C34CC5CC(CC(C5)C3)C4)c(C(=O)O)c1O)CC2
InChIKey: BXTTXANEHKGVKN-WMJGVATBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 623.66, ALogP 5.45, HBA 9, HBD 5, PSA 173.95, QED 0.19
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N(N(C)C)C3O)CC2
InChIKey: HRLZFNMGRVGACC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 532.51, ALogP 2.29, HBA 10, HBD 5, PSA 168.07, QED 0.26
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CEYONBPFQCRTMH-KRTYEUFWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1626.71
Compound (SMILES): CCCCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)c([125I])c2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(CNC(C)C)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: MQCRXSDRFFCGNP-NTUQYLMISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1661.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: OGJOGURBQQHIEF-CBILRGSFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1163.17
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(C(N)=O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: YRCPOLDSUGFNTB-MVSQISSISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1449.51
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ZFWXTIRTVJJPDT-QOCTXULSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1238.5
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ZFWXTIRTVJJPDT-ASEHIVSNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1238.5
Compound (SMILES): O=S(=O)(Nc1cccs1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VLHQDFRXDXPKGX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.86, ALogP 4.87, HBA 3, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIKey: KRAXGPGCVAJUMM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 402.52, ALogP 4.83, HBA 6, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cccs1
InChIKey: FHAKHNFPYWASFY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.32, ALogP 2.55, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): Cc1csc(N(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1-c1nc2ccccc2s1
InChIKey: UMDXZPAFYWTXHC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 694.68, ALogP 7.71, HBA 9, HBD 0, PSA 102.87, QED 0.15
Compound (SMILES): Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1
InChIKey: SJTQKYKXCYVFHX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.57, ALogP 4.67, HBA 9, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1c(F)ccc(F)c1Cl
InChIKey: URBAPQAOIGHZAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.7, ALogP 3.19, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)cc1
InChIKey: OWPKUVLPKUQQHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity expressed in Escherichia coli after 30 mins using [32P]-labeled oligonucleotide as a substrate by densitometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 287.25, ALogP 2.03, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): C[C@@]12C=C(c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C[C@@H](C1)c1ccc(O)cc1O2
InChIKey: ZVTKGVROAGDVCH-OQRWROFFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.47, ALogP 6.03, HBA 6, HBD 4, PSA 103.29, QED 0.3
Compound (SMILES): CCc1cccc(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: AQWUGZUSQXSOTJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 296.41, ALogP 3.76, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1F
InChIKey: REKSOFQCYQJPDW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.51, ALogP 5.27, HBA 5, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1
InChIKey: WZYQJHUWLLZEDH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 457.58, ALogP 5.27, HBA 8, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(I)c1
InChIKey: YOVXYLYNYIJFGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 395.15, ALogP 2.5, HBA 4, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCc2cnc[nH]2)ccc1Cl
InChIKey: RZVLQUAGMVZGPM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 455.05, ALogP 4.77, HBA 3, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): Clc1ccc(OC(c2cccnc2)C2CCNCC2)c(Cl)c1
InChIKey: VKEVCZGXCJOVET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1cc(Cl)cc(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: RMVVWYWHBYZSBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=C(Nc1nccs1)c1nc(Sc2nnc[nH]2)ccc1Sc1ccccc1
InChIKey: URQJILNFIPQTRX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 412.53, ALogP 4.21, HBA 8, HBD 2, PSA 96.45, QED 0.49
Compound (SMILES): COc1ccc(Sc2ccc(Sc3nnc[nH]3)nc2C(=O)Nc2nccs2)cc1
InChIKey: KRZPKMOKWVFLBI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.55, ALogP 4.22, HBA 9, HBD 2, PSA 105.68, QED 0.44
Compound (SMILES): c1ccc(-c2ccccc2OC(c2ccccn2)C2CCNCC2)cc1
InChIKey: GNYXJFDSZWNBKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 344.46, ALogP 4.87, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Clc1cccc(OC(c2ccccn2)C2CCNCC2)c1Cl
InChIKey: PHRPRBMCXLFXOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1sccc1-c1nc2ccccc2s1
InChIKey: PDGGESPAUHFTED-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.97, ALogP 5.79, HBA 5, HBD 1, PSA 59.06, QED 0.45