lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(-c2ccco2)cc1
InChIKey: OAVBQCLYBLUERM-OJERSXHUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 213.28, ALogP 3.01, HBA 2, HBD 1, PSA 39.16, QED 0.85
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(NCc2ccccc2)c1
InChIKey: XBNFKLZGAOOWOB-SSPJITILSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 252.36, ALogP 3.36, HBA 2, HBD 2, PSA 38.05, QED 0.86
Compound (SMILES): CC(=O)Nc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: QDTVDASUZYUYSB-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 204.27, ALogP 1.71, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1NC(=O)c1ccccc1
InChIKey: AAMOKYZNSKIWIM-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.34, ALogP 3, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: YOCZZHSWAYGTIP-BTAXJDQBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.8, ALogP 4.05, HBA 2, HBD 3, PSA 67.15, QED 0.8
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(O)c(O)c2)S1
InChIKey: UEVUNOBBEYCBJU-YWEYNIOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 236.25, ALogP 1.24, HBA 5, HBD 4, PSA 93.41, QED 0.44
Compound (SMILES): O=C(NC1CCCC1)Oc1cccc(-c2ccccc2)c1
InChIKey: ASBRBCNHGJSXLE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 281.36, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: OJRGBKCOSZRYTE-FSSWDIPSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.59, ALogP 1.17, HBA 5, HBD 6, PSA 159.57, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: LPZILHVBOKGNON-HKBOAZHASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.61, ALogP 1.79, HBA 5, HBD 5, PSA 133.55, QED 0.3
Compound (SMILES): O=c1[nH]c2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: CYELEEUSIXQPPK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.26, ALogP 0.72, HBA 6, HBD 1, PSA 85.05, QED 0.56
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c4ncccc4n3c2=O)cc1
InChIKey: GBTIKVGSZHUAOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 309.29, ALogP 0.73, HBA 7, HBD 1, PSA 94.28, QED 0.59
Compound (SMILES): O=c1[nH]c2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12
InChIKey: GGMPKWPXIOLCTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 297.25, ALogP 0.86, HBA 6, HBD 1, PSA 85.05, QED 0.56
Compound (SMILES): Cc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JLIZHCYTSUGKKN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.59, ALogP 6.04, HBA 7, HBD 4, PSA 117.85, QED 0.19
Compound (SMILES): Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HIRRHXZKTMZOHN-PKNBQFBNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 452.52, ALogP 4.72, HBA 7, HBD 4, PSA 112.06, QED 0.17
Compound (SMILES): CN(C(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: CECVMCWVJXADBQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 515.58, ALogP 5.39, HBA 7, HBD 3, PSA 126.13, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: JXQPQFMCKHLMHM-GIBFOZDASA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 353.33, ALogP 2.75, HBA 5, HBD 4, PSA 123.93, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: BOZOHNUKGXLOGE-GIBFOZDASA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 355.32, ALogP 3.19, HBA 4, HBD 3, PSA 103.7, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: TVGDGROMNKHJPS-GIBFOZDASA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 371.78, ALogP 3.7, HBA 4, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)cc1
InChIKey: RTFCNZPBNRXDGF-PHDJUTGNSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.36, ALogP 3.06, HBA 5, HBD 3, PSA 112.93, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)ccc1O
InChIKey: BDQAAUMNOHRYQO-XMFMUOABSA-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 383.36, ALogP 2.76, HBA 6, HBD 4, PSA 133.16, QED 0.33
Compound (SMILES): C[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: SLCGYDDEOWNJOG-DYTHMOEWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.4, ALogP 0.51, HBA 7, HBD 1, PSA 121.14, QED 0.77
Compound (SMILES): CC[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: UFTKTBWPOHTACP-LJZXGAKHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RHPZBKXTMSAMEU-YECZQDJWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.76
Compound (SMILES): CC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RUUMSRLPLPRFKH-YECZQDJWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.43, ALogP 0.9, HBA 7, HBD 1, PSA 121.14, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6nccnc56)CC4)cccc3[nH]2)cc1
InChIKey: MRIRODCBQYGJJC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.63, ALogP 5.79, HBA 5, HBD 1, PSA 60.94, QED 0.36
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PKTRJBHHHJTIKB-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.62, ALogP 2.4, HBA 8, HBD 4, PSA 165.4, QED 0.27
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIKey: YVVUNRMBZMUVGH-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.6, ALogP 2.49, HBA 7, HBD 4, PSA 152.51, QED 0.3
Compound (SMILES): CC(C)(C)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
InChIKey: BBDWOHDPFZUDCG-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 497.64, ALogP 2.64, HBA 7, HBD 4, PSA 152.51, QED 0.35
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: TVACPPPZSYJRFO-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 552.08, ALogP 3.66, HBA 7, HBD 4, PSA 152.51, QED 0.25
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: DANIDPUWXPDMNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.39, ALogP 3.52, HBA 5, HBD 0, PSA 56.48, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CC(C)Cn1cnc2c(N)ncnc21
InChIKey: LCEAETGVBDMRDT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.06, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): CC(C)Cn1cnc2ncnc(N)c21
InChIKey: MTYBVEYDFQNTBG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.06, HBA 5, HBD 1, PSA 69.62, QED 0.77
Compound (SMILES): CC(C)Cn1c(Br)nc2c(N)ncnc21
InChIKey: RLPKQFORPDRBQT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 270.13, ALogP 1.83, HBA 5, HBD 1, PSA 69.62, QED 0.84
Compound (SMILES): CCCCn1cnc2c(N)ncnc21
InChIKey: BKXMJMZKKNIYRD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 191.24, ALogP 1.21, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCCC1
InChIKey: IVKXIMVGTFMPDF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.17, ALogP 2.68, HBA 5, HBD 1, PSA 69.62, QED 0.82
Compound (SMILES): CCCCn1c(Br)nc2c(N)ncnc21
InChIKey: FKNNQOCJLMQVAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 270.13, ALogP 1.97, HBA 5, HBD 1, PSA 69.62, QED 0.87
Compound (SMILES): C=CCCn1cnc2c(N)ncnc21
InChIKey: LMZZJSTVOIDJFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 189.22, ALogP 0.98, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): C=CCCn1c(Br)nc2c(N)ncnc21
InChIKey: PZPGDJLTSOBNOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 268.12, ALogP 1.75, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): COc1cc(Oc2ccccc2S(C)(=O)=O)cc(C(=O)Nc2nc(C)cs2)c1
InChIKey: BELWZEMIWDMPBA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.5, ALogP 3.91, HBA 7, HBD 1, PSA 94.59, QED 0.65
Compound (SMILES): CCOc1cc(Oc2ccccc2S(C)(=O)=O)cc(C(=O)Nc2nc(C)cs2)c1
InChIKey: VWPILIORFJIIEF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.52, ALogP 4.3, HBA 7, HBD 1, PSA 94.59, QED 0.6
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)cc(OC(C)C)c2)n1
InChIKey: HEURRWQIVIAYGR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.55, ALogP 4.69, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3ccccc3S(C)(=O)=O)c2)n1
InChIKey: KIHFPLPVTMXHFP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.57, ALogP 5.69, HBA 7, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: ZWJVIGQGCXUWJW-MHDYBILJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 204.27, ALogP 1.71, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(NC(=O)c2ccccc2)c1
InChIKey: WTQNUMOEEUPKEA-VNYZMKMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.34, ALogP 3, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1C#CCCCCO
InChIKey: GHMWSEXOXIGBSO-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 243.35, ALogP 2.26, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): C#Cc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: ZMXHZUNYGHHQSC-MNMPKAIFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 171.24, ALogP 1.73, HBA 1, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(C#CCCCCO)c1
InChIKey: URRHUKYYHCWCKU-QNBGGDODSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 243.35, ALogP 2.26, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): CC(C)(O)C#Cc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: GRXOKKNYDBTESX-DTPOWOMPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 229.32, ALogP 1.87, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(C#CCCCCO)cc1
InChIKey: XKKVNFOHIHMBKE-QNBGGDODSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.35, ALogP 2.26, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): NNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: GGNICRLLGZPDME-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.24, ALogP 0.17, HBA 6, HBD 4, PSA 156.04, QED 0.27
Compound (SMILES): Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1
InChIKey: SJAGNBCHAAJNEQ-CMPLNLGQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 250.35, ALogP -0.23, HBA 5, HBD 4, PSA 83.2, QED 0.52
Compound (SMILES): N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](CS)C(=O)O)Cc1ccccc1
InChIKey: AJOZKVQUUGUUPJ-CEXWTWQISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 444.56, ALogP 0.97, HBA 5, HBD 6, PSA 133.55, QED 0.29
Compound (SMILES): O=c1[nH]c2ncccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: WIOHDHJLNDQBPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.26, ALogP 0.43, HBA 7, HBD 2, PSA 105.28, QED 0.53
Compound (SMILES): Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: YVRXLIZIXFSPTI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 278.27, ALogP 1.01, HBA 7, HBD 1, PSA 91.1, QED 0.56
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4ncccc4n3c2=O)cc1
InChIKey: OHFFWHQQVKAIFS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.3, ALogP 1.02, HBA 8, HBD 1, PSA 100.33, QED 0.59
Compound (SMILES): Nc1nc2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12
InChIKey: BQGQSBDUMCBKES-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 296.26, ALogP 1.15, HBA 7, HBD 1, PSA 91.1, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCOC(=O)c2cccnc2)cc1
InChIKey: YPFKJHJILXIYNQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.42, ALogP 2.82, HBA 6, HBD 3, PSA 106.34, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: JUZVLELTCCUPPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.58, ALogP 5.68, HBA 7, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: LJHWIRSYGZWIAK-GDNBJRDFSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP 2.65, HBA 4, HBD 3, PSA 103.7, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: YVNMZKAPRJHYGQ-WJDWOHSUSA-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 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 325.32, ALogP 2.58, HBA 4, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: AVVKBEFAWUVRHA-WQLSENKSSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.25, ALogP 2.24, HBA 5, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccccc2O)c1
InChIKey: ZZIQWIGKZWJIBJ-DHDCSXOGSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 327.29, ALogP 2.35, HBA 5, HBD 4, PSA 123.93, QED 0.38
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1
InChIKey: XFEFBRMJDNUNNK-AUWJEWJLSA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.29, ALogP 2.17, HBA 9, HBD 4, PSA 210.21, QED 0.17
Compound (SMILES): CC(C)(CC(=O)N1Cc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: AUSAWMPCELFSAB-KUGOCAJQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.45, ALogP 1.79, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: IJJUESTYYWWGJS-JUOYHRLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.48, ALogP 1.83, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): CC(C)(CC(=O)N1CCc2ccsc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: ISHOTCCXPAEWAF-SQQLFYIASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.51, ALogP 1.89, HBA 5, HBD 1, PSA 90.43, QED 0.87
Compound (SMILES): COC[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: RSWQHCGWAGJWPY-ZPQOTBKHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.46, ALogP 0.88, HBA 5, HBD 1, PSA 99.66, QED 0.77
Compound (SMILES): CCOC(=O)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
InChIKey: SYAMEMREWUISRT-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.6, ALogP 1.52, HBA 9, HBD 4, PSA 178.81, QED 0.23
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: ASPRSETUDJADCR-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 593.73, ALogP 4.67, HBA 7, HBD 4, PSA 152.51, QED 0.17
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
InChIKey: LBOMHEXDQUUXCW-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.66, ALogP 3.02, HBA 8, HBD 4, PSA 161.74, QED 0.24
Compound (SMILES): COc1cccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)c1
InChIKey: YAOSRECXNLRTGR-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 547.66, ALogP 3.02, HBA 8, HBD 4, PSA 161.74, QED 0.24
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O
InChIKey: YGNCGRVNRKDKCS-MRXNPFEDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.39, ALogP 2.97, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2oc3ccccc3c2c1)C(=O)O
InChIKey: YGNCGRVNRKDKCS-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.39, ALogP 2.97, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O
InChIKey: MFYWCBCSORYQGC-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.5, ALogP 2.35, HBA 6, HBD 3, PSA 142.78, QED 0.51
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2oc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O
InChIKey: MFYWCBCSORYQGC-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.5, ALogP 2.35, HBA 6, HBD 3, PSA 142.78, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2C1CC1
InChIKey: QKMZACGKMJHVSI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 0.74, HBA 5, HBD 1, PSA 69.62, QED 0.69
Compound (SMILES): C=CCn1c(Br)nc2c(N)ncnc21
InChIKey: RSFSQISQTSQYRO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 254.09, ALogP 1.36, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2C1CCC1
InChIKey: JGFAEEKLMAWINF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 189.22, ALogP 1.13, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCC1
InChIKey: ODVHXPRTEZXIFW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 268.12, ALogP 1.9, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCC1
InChIKey: UIZPGNXMMMDTHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 282.15, ALogP 2.29, HBA 5, HBD 1, PSA 69.62, QED 0.81
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1CCCCCC1
InChIKey: JMSCEGYZXSOMTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.2, ALogP 3.07, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3cccc(S(C)(=O)=O)c3)c2)n1
InChIKey: HIIFXHKMMZQKBP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.57, ALogP 5.69, HBA 7, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccccc3)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)n1
InChIKey: KHTKOMCOPPNVRX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.57, ALogP 5.69, HBA 7, HBD 1, PSA 94.59, QED 0.37
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cccc(S(C)(=O)=O)c3)cc(OC(C)C)c2)n1
InChIKey: CRYYJJWVCVRMJC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.55, ALogP 4.69, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)n1
InChIKey: ZNRKDXPBZXBAKF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.55, ALogP 4.69, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCC4)nc23)cc1Cl
InChIKey: SYNRBWNXNMPXNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA from human adenosine A2A receptor in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.31, ALogP 6.82, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): CN(CCOc1ccccc1-c1cc(C(N)=O)c(NC(N)=O)s1)Cc1ccccc1
InChIKey: OVDHWXOTDVDEFA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.53, ALogP 3.52, HBA 5, HBD 3, PSA 110.68, QED 0.49
Compound (SMILES): O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc([C@@H]3CCCNC3)c2CO1
InChIKey: IGJVFGZEWDGDOO-CQSZACIVSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.46, ALogP 3.77, HBA 6, HBD 3, PSA 92.71, QED 0.71
Compound (SMILES): N#Cc1c(N)nc(-c2cc(O)ccc2O)nc1C1CCCNC1
InChIKey: XVIBTVSQINBTLV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 4, PSA 128.08, QED 0.62
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: FOKNRHPLVHWJHK-SFTMMTGKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 731.17, ALogP 7.42, HBA 6, HBD 2, PSA 117.17, QED 0.15
Compound (SMILES): CN(C)C(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: WNAGPXLWCXTEKT-ZVYOEZKJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 760.21, ALogP 6.92, HBA 6, HBD 2, PSA 120.41, QED 0.15
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: ZSTUCVJIVAHYMQ-JGQLGTQQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 747.17, ALogP 7.01, HBA 7, HBD 2, PSA 126.4, QED 0.12
Compound (SMILES): CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: TWBMCOZHTPQAMF-LAUDKDLHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 627.02, ALogP 5.42, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): CN(C)C(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: XBVUQVTXEGEKML-BPWUHNBSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 656.06, ALogP 4.92, HBA 6, HBD 2, PSA 120.41, QED 0.32
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: WFLUSHRKBAULOF-KGUVVTLUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 643.02, ALogP 5.01, HBA 7, HBD 2, PSA 126.4, QED 0.25
Compound (SMILES): N#C/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: SHXKEOQRJUQIDC-DGQXCUQSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 609.99, ALogP 5.36, HBA 6, HBD 2, PSA 123.89, QED 0.33
Compound (SMILES): NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIKey: BETYXZSFUFTOLC-GXSJLCMTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS
Measurement: Ki = 0.388 nM (pChEMBL 9.40999984741211)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
InChIKey: JDRSQGJWTVRNGM-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1
InChIKey: VWCMAGONQJHIJZ-LPHOPBHVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Nc1nc2ncccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: ZAJOYJVAHSHWOQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 294.27, ALogP 0.72, HBA 8, HBD 2, PSA 111.33, QED 0.53
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ncccc3n12
InChIKey: JIBITRQNBXVGNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 360.42, ALogP 3.17, HBA 7, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ncccc3n12
InChIKey: NWDKFYOWSMUWPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 346.39, ALogP 2.78, HBA 7, HBD 1, PSA 77.11, QED 0.62
Compound (SMILES): CC(=O)Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: GIJZFJXINUOMDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 320.31, ALogP 1.39, HBA 7, HBD 1, PSA 94.18, QED 0.6
Compound (SMILES): O=C(Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
InChIKey: AAGFKZWKWAMJNP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.38, ALogP 2.68, HBA 7, HBD 1, PSA 94.18, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: VCASEALJISDVCZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 516.57, ALogP 5.07, HBA 8, HBD 4, PSA 147.81, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)cn1
InChIKey: WSOUPZRFRJNSQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.61, ALogP 5.74, HBA 8, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)cn3)c2)cc1
InChIKey: XNLVVTGACFLHMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 501.55, ALogP 5.37, HBA 7, HBD 4, PSA 134.92, QED 0.22
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)c1O
InChIKey: GDPVBHMSYSVKFB-DHDCSXOGSA-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 341.32, ALogP 2.66, HBA 5, HBD 4, PSA 123.93, QED 0.38
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1
InChIKey: SCQPCRGVTDXYLZ-GDNBJRDFSA-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 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 341.32, ALogP 2.66, HBA 5, HBD 3, PSA 112.93, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)c1
InChIKey: QGQQGLUUHQPORW-YBEGLDIGSA-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 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 341.32, ALogP 2.66, HBA 5, HBD 3, PSA 112.93, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)cc1
InChIKey: VWMNJOXGUKMMSW-YBEGLDIGSA-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 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 341.32, ALogP 2.66, HBA 5, HBD 3, PSA 112.93, QED 0.42
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: ZEGCNTQIBGEXIV-DHDCSXOGSA-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 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 345.74, ALogP 3.3, HBA 4, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): C[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: UIAPSHDVVALLPG-ZCGPAKHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.44, ALogP 1.26, HBA 4, HBD 1, PSA 90.43, QED 0.84
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ORIBHNNMIXHHJW-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.08, ALogP 3.66, HBA 7, HBD 4, PSA 152.51, QED 0.25
Compound (SMILES): CC(C)c1ccc(-c2csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)n2)cc1
InChIKey: IVFPOHHSUTWRCH-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 559.71, ALogP 4.13, HBA 7, HBD 4, PSA 152.51, QED 0.23
Compound (SMILES): N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: RSERVPWYQIBMMZ-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.5, ALogP 1.04, HBA 6, HBD 4, PSA 140.2, QED 0.48
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: SMAZYQRVLCYYEC-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 552.08, ALogP 3.66, HBA 7, HBD 4, PSA 152.51, QED 0.25
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)C(C)C)ccc3c2c1)C(=O)O
InChIKey: SMWVRODLVRVTBW-LJQANCHMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.55, ALogP 3.12, HBA 6, HBD 3, PSA 142.78, QED 0.46
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: NSGAOCYSLOCKGW-HXUWFJFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.57, ALogP 3.38, HBA 8, HBD 3, PSA 168.81, QED 0.31
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)c4ccccc4)ccc3c2c1)C(=O)O
InChIKey: XWRCGYJBDCRHCY-JOCHJYFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.57, ALogP 3.77, HBA 6, HBD 3, PSA 142.78, QED 0.33
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(C)(=O)=O)cc12)C(=O)O
InChIKey: PASQOFLVNKNUQM-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 440.5, ALogP 2.35, HBA 6, HBD 3, PSA 142.78, QED 0.51