lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(F)c(F)cc32)C1=O
InChIKey: GPYDLMKTFLERQH-ZZKIFARHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.35, ALogP 1.38, HBA 7, HBD 2, PSA 114.7, QED 0.52
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(F)c(F)cc32)C1=O
InChIKey: GPYDLMKTFLERQH-CXUHLZMHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.35, ALogP 1.38, HBA 7, HBD 2, PSA 114.7, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(C)NC(=O)CC(C)C
InChIKey: FBTMHXTZDTVUPS-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time dependent inhibition constant against porcine pepsin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.66, ALogP 1.49, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): NCCc1cn2c3c(cccc13)CCC2
InChIKey: SZZOKSZDRAYQNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2C receptor expressed in HEK293 cells was determined using [3H]mesulergine as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 200.28, ALogP 2.09, HBA 2, HBD 1, PSA 30.95, QED 0.79
Compound (SMILES): Cc1c(CCN)c2cccc3c2n1CCC3
InChIKey: VDHFYTROGAAQAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2C receptor expressed in HEK293 cells was determined using [3H]mesulergine as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 30.95, QED 0.82
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)OCC(C)C)cc1
InChIKey: SZYXJWQUKNFHBF-NRFANRHFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.6, ALogP 4.8, HBA 6, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncoc2-c2ccc(F)cc2)cc1
InChIKey: YHPGPWCFJMIYIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.34, ALogP 3.55, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ocnc2-c2ccc(F)cc2)cc1
InChIKey: ZFVAHBOTHCIWNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.34, ALogP 3.55, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1F)c1ccc[nH]1
InChIKey: UCRYLELRKLNLOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 218.23, ALogP 2.08, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): Cn1cccc1C(=O)NCc1ccccc1F
InChIKey: RGLLVTXHSVIJPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 232.26, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): Cn1cccc1C(=O)NCc1ccccc1
InChIKey: SLIBJAKSJCMPTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 214.27, ALogP 1.96, HBA 2, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCc1cccc(CCC(=O)O)c1
InChIKey: XXIWLNFCSMAXEK-XZWHSSHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 617.79, ALogP 4.54, HBA 5, HBD 4, PSA 132.77, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIKey: SDLUFIKRIAFAED-YTFSRNRJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 570.69, ALogP 1.65, HBA 6, HBD 5, PSA 175.86, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: OBDFCBOIWCPVCN-YTFSRNRJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 571.68, ALogP 2.25, HBA 6, HBD 5, PSA 170.07, QED 0.26
Compound (SMILES): CC[C@@H](C)C[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: OYONMVYXOATHOY-OXQOHEQNSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 420.53, ALogP 3.2, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2cccc3ccccc23)n1
InChIKey: SBGBNTFKXMZPSQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.57, ALogP 5.77, HBA 6, HBD 3, PSA 74.79, QED 0.23
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1.COS(=O)(=O)[O-]
InChIKey: MURQUXKCBFLODY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity against Acetylcholinesterase (AChE)
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 419.5, ALogP 3.62, HBA 4, HBD 0, PSA 59.72, QED 0.45
Compound (SMILES): CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: JQOFUZAKCVQZTH-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time dependent inhibition constant against porcine pepsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): COc1ccc(CNC(CS)C(=O)O)cc1
InChIKey: DMNGECSBKZDBJE-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 241.31, ALogP 1.17, HBA 4, HBD 3, PSA 58.56, QED 0.65
Compound (SMILES): O=C(O)C(CS)NCCCc1ccccc1
InChIKey: ISUSPXUSWXQQAQ-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 239.34, ALogP 1.59, HBA 3, HBD 3, PSA 49.33, QED 0.5
Compound (SMILES): O=C(O)[C@H](CS)NCCc1ccccc1
InChIKey: TZUOMPROKVAFNT-JTQLQIEISA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 225.31, ALogP 1.2, HBA 3, HBD 3, PSA 49.33, QED 0.64
Compound (SMILES): CCCCCCCC#CCCc1c[nH]cn1
InChIKey: FBVJGNFPPXUUOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 218.34, ALogP 3.71, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ALGODWWXKQXHJA-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CC(C)n1c(C(C)(C)C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: MNNFNNXYNRMMNE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki < 0.06 nM (pChEMBL 10.222000122070312)
Descriptors: MW 297.41, ALogP 3.63, HBA 5, HBD 2, PSA 82.75, QED 0.72
Compound (SMILES): COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ODEIJAFXYALBOH-HPMAGDRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 682.86, ALogP 2.88, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): CC(=O)OC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: HGHJCVYAXOEPSB-JNRWAQIZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 710.87, ALogP 2.8, HBA 9, HBD 5, PSA 192.05, QED 0.17
Compound (SMILES): CC(C)CC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: XFVAZZZKQWGAJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.48, ALogP 5.89, HBA 4, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCCSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIKey: BCMBZRQMGCBHCQ-RHSMWYFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 312.48, ALogP 4.57, HBA 2, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CCSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C
InChIKey: OLBPMZJOTLBNGF-CZUORRHYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 298.46, ALogP 4.18, HBA 2, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CC(C)n1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: FJLGEFLZQAZZCD-FUTHQCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(SC)ccc32)C1=O
InChIKey: OQXKCOFACLWAPG-YAECTWJJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.46, ALogP 1.83, HBA 8, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)[O-])cc2)cc(-c2ccccc2O)nc1N.[Na+]
InChIKey: RSDVOCCWKOREOD-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.33, ALogP 3.27, HBA 5, HBD 3, PSA 120.23, QED 0.68
Compound (SMILES): N#Cc1c(-c2cccc(N)c2)cc(-c2ccccc2O)nc1N
InChIKey: LOSKOOGVMHLEET-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.34, ALogP 3.16, HBA 5, HBD 3, PSA 108.95, QED 0.63
Compound (SMILES): O=c1cc(-c2ccn3c(-c4ccccc4)cnc3c2)ccn1CCCO
InChIKey: QBSPFMQZFBZDMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.4, ALogP 3.21, HBA 5, HBD 1, PSA 59.53, QED 0.6
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3c[nH]nc3-c3ccc(F)c(C)c3)ccc21
InChIKey: GOYIWGNKBULYBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.42, ALogP 4.35, HBA 4, HBD 1, PSA 55.61, QED 0.59
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3cc(-c4cccnc4)[nH]c3-c3cccc(C)c3)ccc21
InChIKey: MDVMSTXWVSRIRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.53, ALogP 5.88, HBA 4, HBD 1, PSA 55.61, QED 0.38
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: ZCTRSENMOSCAEH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.71, ALogP 4.8, HBA 8, HBD 3, PSA 112.17, QED 0.25
Compound (SMILES): N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1OC(C(=O)O)c1ccccc1C(F)(F)F
InChIKey: HRPHGGDUHPKFGM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.39, ALogP 5.09, HBA 6, HBD 1, PSA 98.01, QED 0.51
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(C3CCCCC3)cc2)n1
InChIKey: NELHQWBZKJRQAS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.65, ALogP 6.67, HBA 6, HBD 3, PSA 74.79, QED 0.23
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(/N=N/c3ccccc3)cc2)n1
InChIKey: VPPXWZPISZIDSK-CYYJNZCTSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.62, ALogP 7.04, HBA 8, HBD 3, PSA 99.51, QED 0.12
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(N)n1
InChIKey: QPXOEZUECRCZMU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 270.41, ALogP 2.46, HBA 6, HBD 3, PSA 88.78, QED 0.45
Compound (SMILES): Cc1c(-c2ccccc2O)nc(N)c(C#N)c1-c1cccc(NC(=O)C(O)CCC(=O)[O-])c1.[Na+]
InChIKey: YSYFWMZULABJEK-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.46, ALogP 3.05, HBA 7, HBD 5, PSA 169.56, QED 0.37
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccn1C
InChIKey: BSMGCHLGSZJBJJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 228.29, ALogP 2.3, HBA 2, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): Nc1c(Oc2ccc(Cl)cc2Cl)ccc(Cl)c1S(=O)(=O)O
InChIKey: MBGCVMRGYAYUQK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.62, ALogP 4.27, HBA 4, HBD 2, PSA 89.62, QED 0.62
Compound (SMILES): COC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIKey: MSVUKWDNJDHRDD-UIOOFZCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 571.77, ALogP 5.03, HBA 7, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC4CCCCC43)[C@@H]12
InChIKey: GZCFTOXAOVPCDV-ANMDNIILSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.61, ALogP 5.43, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCC(=O)O
InChIKey: QBMRMNYMZHQMFI-FCHUYYIVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.64, ALogP 2.41, HBA 5, HBD 4, PSA 132.77, QED 0.39
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: UBDHHNYVNUTFEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 421.89, ALogP 2.59, HBA 6, HBD 2, PSA 104.03, QED 0.52
Compound (SMILES): NC1=NCNc2ccccc21
InChIKey: LIWDTGMJUGTXEP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 147.18, ALogP 0.77, HBA 3, HBD 2, PSA 50.41, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1CC1c1ccc(Cn2ccnc2)n1C
InChIKey: LONMYDJGFMQHFT-PIJUOVFKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 259.31, ALogP 1.55, HBA 5, HBD 0, PSA 49.05, QED 0.78
Compound (SMILES): C/C(=C/c1ccc(Cc2cccnc2)n1-c1ccccc1)C(=O)O
InChIKey: NJIFPNXAQQQXKR-QINSGFPZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 318.38, ALogP 3.95, HBA 3, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): C/C(=C/c1ccc(Cc2cccnc2)n1CC(C)(C)C)C(=O)O
InChIKey: ZLITVPFCDFBGQK-UVTDQMKNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 312.41, ALogP 4.01, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): C/C(=C/c1cc(Cc2cccnc2)n(C(C)(C)C)c1)C(=O)O
InChIKey: XLKVUOGIPYPETI-JYRVWZFOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 298.39, ALogP 3.72, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): C/C(=C/c1ccc(Cc2cccnc2)n1C(C)C)C(=O)O
InChIKey: AVEUVDOEVGQSBG-LCYFTJDESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase as reduced ADP-induced aggregation of human platelet rich plasma in the presence of pig aortal microsomes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 284.36, ALogP 3.54, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: WJIZWWMYIHVOAM-NDEPHWFRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 514.67, ALogP 5.13, HBA 5, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: PUVIOAPORHOQCE-IRPSRAIASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 528.7, ALogP 5.52, HBA 5, HBD 3, PSA 82.7, QED 0.29
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: DNMVTJNZEPUZGW-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.86, ALogP 5.07, HBA 3, HBD 0, PSA 36.44, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)[C@@H](O)[C@H](N)CCCCN
InChIKey: KTPWMTGCQHSUEQ-LZNRXBQRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15684
Assay: Compound was evaluated for its inhibitory potency against purified membrane bound rat brain Aminopeptidase M (AP-M) using [3H]Leu-enkephalin as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.62, ALogP 2.24, HBA 9, HBD 5, PSA 186.6, QED 0.1
Compound (SMILES): COC(=O)[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)[C@H](O)[C@@H](N)CCCCN
InChIKey: KTPWMTGCQHSUEQ-LRXVAGHRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for its inhibitory potency against purified membrane bound rat brain aminopeptidase
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.62, ALogP 2.24, HBA 9, HBD 5, PSA 186.6, QED 0.1
Compound (SMILES): CC(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1
InChIKey: QBTNJNGOMGJBPT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 241.3, ALogP 2.4, HBA 4, HBD 3, PSA 93.61, QED 0.61
Compound (SMILES): CC(C)(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1
InChIKey: DGLVMTWZETZWPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 255.32, ALogP 2.57, HBA 4, HBD 3, PSA 93.61, QED 0.58
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SCc1ccccc1
InChIKey: LPNKQHCGCHNKHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.49, ALogP 5.79, HBA 4, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CC(C)CC(SC1CCCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: WSMLOMCZUGUJEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 372.53, ALogP 6.17, HBA 4, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(CC1CCCC1)SC1CCCCC1
InChIKey: YRJJSWADPMFHMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.57, ALogP 6.7, HBA 4, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SC1CCCC1
InChIKey: QEXGTYFMYOSCBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 356.49, ALogP 5.53, HBA 4, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: YBHNZQJIFKDDHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 283.38, ALogP 3.42, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(Sc1ccccc1)c1ccc2ccccc2c1
InChIKey: QPIUDEWIKXISAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.53, ALogP 7.05, HBA 4, HBD 1, PSA 50.44, QED 0.3
Compound (SMILES): CC(C)CCC(Sc1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: OJWIIEFLUZBLJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.51, ALogP 6.28, HBA 4, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(SCc1ccccc1)c1ccccc1
InChIKey: GYCOXODOSHQSPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.5, ALogP 6.04, HBA 4, HBD 1, PSA 50.44, QED 0.43
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3cc(OC(F)(F)F)ccc32)C1=O
InChIKey: SRQWODHIRCWLIE-RBNQXFGJSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.36, ALogP 2, HBA 8, HBD 2, PSA 123.93, QED 0.5
Compound (SMILES): CC(=O)C[C@H](c1ccccc1)C1C(=O)Oc2ccccc2C1O
InChIKey: YGBVHFMFHBRKQV-FAEJEUNOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 310.35, ALogP 3.02, HBA 4, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): COc1ccc(CN[C@H]2C3CCCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: JVHAYPAHYRTCJS-WVQMWBIHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for the inhibition of binding of [3H]SP in human IM-9 cells
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 456.63, ALogP 5.48, HBA 4, HBD 1, PSA 33.73, QED 0.49
Compound (SMILES): C/N=C(/N)Nc1ccc(OCc2ccccc2)c(Oc2ccccc2)c1
InChIKey: JUAKAIIXWLGHFO-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.42, ALogP 4.41, HBA 3, HBD 2, PSA 68.87, QED 0.51
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: JNPSLFCPGYBVME-BCTNQBMCSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase with hsp90 alpha protein
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 861, ALogP 4.54, HBA 14, HBD 4, PSA 218.19, QED 0.13
Compound (SMILES): N#Cc1ccc(OCc2ccc3ncoc3c2)cc1OC(C(=O)O)c1ccccc1Cl
InChIKey: RCVFWMIUKHASCX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.84, ALogP 5.14, HBA 6, HBD 1, PSA 105.58, QED 0.43
Compound (SMILES): N#Cc1ccc(OCc2ccnnc2)cc1OC(C(=O)O)c1ccccc1Cl
InChIKey: OOQCRFOBRIDXEP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 395.8, ALogP 3.79, HBA 6, HBD 1, PSA 105.33, QED 0.65
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(C(F)(F)F)ccc5[nH]4)CC3=O)ccc12
InChIKey: RVRVFCFMHAOXIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki >> 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 455.44, ALogP 2.95, HBA 6, HBD 2, PSA 104.03, QED 0.49
Compound (SMILES): CCN1C=[N+](CC)[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl
InChIKey: FZBUSQBPUCOUKG-KDURUIRLSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.3, ALogP 4.58, HBA 3, HBD 2, PSA 46.71, QED 0.76
Compound (SMILES): Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4ccc([S+](C)[O-])cc4)nc3-c3ccc(F)cc3)ccc21
InChIKey: WBCCVKGEDUHOSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.53, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CN1C=[N+](C)[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl
InChIKey: MPPLLILSYBKFOY-CALCHBBNSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 352.24, ALogP 3.8, HBA 3, HBD 2, PSA 46.71, QED 0.81
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: CTYGCVSPGNTSPX-GOTSBHOMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.61, ALogP 3.48, HBA 5, HBD 3, PSA 96.53, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2-c2ccccc2)cc1
InChIKey: SZLXODFNYJHGLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 353.4, ALogP 4.33, HBA 4, HBD 0, PSA 77.28, QED 0.52
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](C)CO
InChIKey: ADRRUPVKLINJKD-YNLHEVEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.55, ALogP 5.3, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)cc(-c2ccc(O)cc2)nc1N.[Na+]
InChIKey: AHWPHEINJHKLIK-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.44, ALogP 2.74, HBA 7, HBD 5, PSA 169.56, QED 0.38
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)C1=O
InChIKey: XUCBKXFHWBBCRP-LFIBNONCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.36, ALogP 1.01, HBA 9, HBD 2, PSA 157.84, QED 0.3
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)C(C)C
InChIKey: MYFQBOLGVURRKZ-UIOOFZCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 509.69, ALogP 4.6, HBA 5, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): C[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VLMZMRDOMOGGFA-PSOPSSQASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.35, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2O)nc1N
InChIKey: MGUAVCWYRXKOGY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.32, ALogP 3.48, HBA 6, HBD 2, PSA 126.07, QED 0.56
Compound (SMILES): CN(CCc1ccccc1)c1nc(N2CCNCC2)nc(N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIKey: KYYWHCYYIAQCJF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesteryl ester transfer protein
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 493.06, ALogP 2.94, HBA 8, HBD 1, PSA 63.66, QED 0.54
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BZLRZJFFHMIABH-AGEHIQCHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1259.43
Compound (SMILES): O=C(COc1ccccc1)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIKey: OVBNJSSOZPDVDB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand
Measurement: Ki = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 578.69, ALogP 4.16, HBA 8, HBD 0, PSA 94.61, QED 0.39
Compound (SMILES): O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: VOCBHZWNUHMROR-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 517.9, ALogP 4.22, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: DGIVTTGQFOQCPP-OQHSHRKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO from rat brain membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 397.52, ALogP 2.13, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: HHEMQVPDWDUFMD-CQTOTRCISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.78, ALogP 6.55, HBA 5, HBD 3, PSA 82.7, QED 0.2
Compound (SMILES): CNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: LOXMTPXGOUSTAD-UHFFFAOYSA-N
Target: Dihydropteroate synthetase, putative (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: A0A113T0T6
Assay: Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium berghei
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 262.33, ALogP 2.14, HBA 4, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): CCCCCC#CCCc1c[nH]cn1
InChIKey: XPYAWUGABXEBAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 190.29, ALogP 2.93, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): N=C(N)c1ccc(CN2CCN(Cc3nc4cc(Cl)ccc4[nH]3)CC2=O)cc1
InChIKey: VFYPUDNGFNHFJW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.88, ALogP 2.34, HBA 4, HBD 3, PSA 102.1, QED 0.45
Compound (SMILES): Cc1noc(C2(C)CN3CCC2C3)n1
InChIKey: KCRQRKFNDXRLPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested in vitro for depolarizing response on the rat superior cervical ganglion (mediated by muscarinic acetylcholine receptor M1)
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 193.25, ALogP 0.97, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): CN(C)CC1CCCN(CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1
InChIKey: VXURXFPUZVZOQH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.63, ALogP 4.49, HBA 6, HBD 0, PSA 45.78, QED 0.38
Compound (SMILES): COCCN(C)CCCn1ccc(-c2ccn3c(-c4ccccc4)cnc3c2)cc1=O
InChIKey: SRABJUKJOIVQMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 416.53, ALogP 3.8, HBA 6, HBD 0, PSA 51.77, QED 0.42
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(OC(F)(F)F)ccc5[nH]4)CC3=O)ccc12
InChIKey: SFMNDKIGLPKBDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki >> 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 471.44, ALogP 2.83, HBA 7, HBD 2, PSA 113.26, QED 0.46
Compound (SMILES): COc1cc(CC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: MDYMIXQVIUQEDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 330.39, ALogP 1.94, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): Cc1ccc2[nH]c(CN3CCN(Cc4ccc5c(N)ncnc5c4)C(=O)C3)nc2c1
InChIKey: RJTCYARNUWJSCC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.47, ALogP 2.24, HBA 6, HBD 2, PSA 104.03, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: RNBJLDIQLJAMSV-UILVTTEASA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1308.65
Compound (SMILES): O=C(O)C(CS)CCCCc1ccccc1
InChIKey: VYJJMVWXARXBQC-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 238.35, ALogP 3.03, HBA 2, HBD 2, PSA 37.3, QED 0.57
Compound (SMILES): Cc1c(CCN)c2cc(F)cc3c2n1C(C)CC3
InChIKey: DKDJLMIWEAGOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2C receptor expressed in HEK293 cells was determined using [3H]mesulergine as radioligand
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 246.33, ALogP 3.1, HBA 2, HBD 1, PSA 30.95, QED 0.87
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)cc(-c2ccccc2)nc1N.[Na+]
InChIKey: DYSHYAUJEJBSAR-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.44, ALogP 3.03, HBA 6, HBD 4, PSA 149.33, QED 0.46
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3[nH]ncc3-c3cccc(C)c3)ccc21
InChIKey: YSSLVAIAOGYOQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.43, ALogP 4.21, HBA 4, HBD 1, PSA 55.61, QED 0.6
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3c[nH]nc3-c3cccc(C)c3)ccc21
InChIKey: QGMLBGSAHGZEJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.43, ALogP 4.21, HBA 4, HBD 1, PSA 55.61, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccn2)[C@H](CC(C)C)C(=O)NO)cc1
InChIKey: UYFFUIVYRNCEPG-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 407.49, ALogP 2.2, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NC(C)(C)C(=O)O
InChIKey: PNIOOYSMYALOCP-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ETA receptor from dog spleen membranes using [125I]ET1 as radioligand.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 541.69, ALogP 3.19, HBA 5, HBD 4, PSA 132.77, QED 0.37
Compound (SMILES): O=C(N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1)[C@@H]1CSCN1
InChIKey: XDJJQUQBFLGQCK-DQEYMECFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 513.73, ALogP 4.56, HBA 6, HBD 3, PSA 79.46, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(OCc2ccccc2)cc1
InChIKey: NCXOGMOLOJSNEC-VMPREFPWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 627.87, ALogP 5.99, HBA 7, HBD 2, PSA 96.97, QED 0.3
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC/C=C/c4cccc([N+](=O)[O-])c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: XFEQQVPWZOXHNG-FRGOGHCISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 953.18, ALogP 7.12, HBA 14, HBD 2, PSA 210.5, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XIBRGDVWPHHRNQ-HHGQUTBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 867.82, ALogP -3.32, HBA 13, HBD 12, PSA 413.42, QED 0.04