lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCc3ccncc3)c[nH]2)c2ccccc2)cc1
InChIKey: QYJHLNHROLUENX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.59, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): CC[C@@H](C(N)=O)N1CCCC1=O
InChIKey: HPHUVLMMVZITSG-LURJTMIESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 170.21, ALogP -0.13, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: IBXRRNLSWGROLA-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.26, ALogP 3, HBA 3, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): Brc1cccc(Nc2ncnc3c2sc2ccccc23)c1
InChIKey: FNWRJIWVXKOMHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 356.25, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCl
InChIKey: PACSAYNXHRWUOO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 447.74, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COc1ccc2c(c1)ncn2-c1ccsc1
InChIKey: XBRXJBQOLZZMNF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 230.29, ALogP 3.1, HBA 4, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNC1CCCc2c(O)cccc21
InChIKey: IZRABDBCSLKIOZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.58, ALogP 5.31, HBA 3, HBD 3, PSA 61.36, QED 0.4
Compound (SMILES): Clc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: HZKQZYHQAFKGAI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): NS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIKey: MIEKENGUIASFSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.12, ALogP 0.7, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: IUMFEPRASNNNHC-KBPBESRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 324.43, ALogP 1.25, HBA 4, HBD 2, PSA 94.46, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
InChIKey: OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CC#N)CCc1ccccc1
InChIKey: LPKLZMYDIQKCTA-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 400.52, ALogP 2.47, HBA 4, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: XPTQCQILQOIXEE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 438.62, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cnc[nH]3)c[nH]2)c2ccccc2)cc1
InChIKey: IECPJVGHHUNYNJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 399.54, ALogP 4.27, HBA 3, HBD 3, PSA 69.39, QED 0.33
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccncc3)c[nH]2)c2ccccc2)cc1
InChIKey: FIEKJLNIAUNVST-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.57, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: FLLLBFFMUHXPJP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.65, ALogP 6.11, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCO
InChIKey: WVYIUPVTXSPATQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 429.3, ALogP 2.78, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): Clc1cccc2ncn(-c3ccccc3)c12
InChIKey: PDSHRCZMKKCNRB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): COc1ccc(-n2cnc3ccccc32)cc1
InChIKey: KLXBTJMLKGVJTR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): COc1ccc2c(c1)ncn2-c1cccs1
InChIKey: WSBDTCAGQYGFIR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.29, ALogP 3.1, HBA 4, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): c1ccc(-n2cnc3cccnc32)cc1
InChIKey: AGQWNWPWJSILEU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cnc3ccccc32)cc1
InChIKey: FLQZDRHGMHQDHM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)Cc1ccc(Cl)c(Cl)c1
InChIKey: RZVRIXXIHBUGHA-YJBOKZPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 441.36, ALogP 3, HBA 4, HBD 2, PSA 94.46, QED 0.68
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ccc2s1
InChIKey: LFSFDIDSIQKNDC-QGZVFWFLSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 543.01, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.44
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: BGOPAGLWCIUNMW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.54, ALogP 4.48, HBA 3, HBD 3, PSA 61.36, QED 0.41
Compound (SMILES): Clc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: SWMBNKSGZGEGRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1cnc2ccccc21
InChIKey: BDWWFKRQAASYHR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1ccccc1-n1cnc2ccccc21
InChIKey: SPSMKSLIWNNIJD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): C#CCNC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIKey: OWZWRSSDELHGHR-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 281.36, ALogP 0.19, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CCOC(=O)c1ccccc1-n1cnc2ccccc21
InChIKey: ODBNXMBOFPJZDG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 3.2, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: IETDBZQIWIJQJG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: BRQZHMHHZLRXOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1
InChIKey: COQSTSHBKJCQJR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.59, ALogP 2.43, HBA 4, HBD 3, PSA 116.35, QED 0.45
Compound (SMILES): CC1CCN(C(=O)C(N)Cc2cccc(C(=N)N)c2)CC1
InChIKey: QSZYNZWMQLIZPV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 288.39, ALogP 1.1, HBA 3, HBD 3, PSA 96.2, QED 0.57
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCc3c[nH]cn3)c[nH]2)c2ccccc2)cc1
InChIKey: IZMLYGSWTATOPU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 413.57, ALogP 4.66, HBA 3, HBD 3, PSA 69.39, QED 0.3
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3c[nH]cn3)c[nH]2)c2ccccc2)cc1
InChIKey: DBKIPTDCISZMBW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 427.6, ALogP 5.05, HBA 3, HBD 3, PSA 69.39, QED 0.26
Compound (SMILES): Oc1cnc2c(O)ccc(O)c2c1O
InChIKey: WXBCVQJUZIAXDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against reverse transcriptase of HIV-1
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 193.16, ALogP 1.06, HBA 5, HBD 4, PSA 93.81, QED 0.47
Compound (SMILES): COC(=O)c1cccc2ncn(-c3ccccc3)c12
InChIKey: PYWIUZANPKGSGR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): O=C(O)c1cccc2ncn(-c3ccccc3)c12
InChIKey: HJEGNXYOBBGSSL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Cc1ccc(-n2cnc3ccccc32)cc1
InChIKey: QAUXXFCYXISFRJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): c1cncc(-n2cnc3ccccc32)c1
InChIKey: KJBHWIMSQSVPME-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): CC1Cc2ccc(O)cc2CN1Cc1ccccc1C(=O)NCC/C=C/c1ccccc1
InChIKey: ARWAMBQDACJJIL-YRNVUSSQSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.56, ALogP 5.17, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1Cc2ccc(O)cc2C1
InChIKey: RFJCJLUNCJFTQZ-UXBLZVDNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 398.51, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2CC1
InChIKey: YUYNUVNOOFKHBQ-UXBLZVDNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.56, ALogP 4.83, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCCc2ccc(O)cc2C1
InChIKey: FFBZLGCQGBBDDO-IZZDOVSWSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.56, ALogP 5.17, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): NC(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIKey: NABMFKHQADUPDB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: SAJDFWBRNFJSFM-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 420.51, ALogP 2.28, HBA 4, HBD 2, PSA 94.46, QED 0.69
Compound (SMILES): CCCCCCCCCCOS(N)(=O)=O
InChIKey: JBKMRMOTMJVNML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 237.36, ALogP 2.35, HBA 3, HBD 1, PSA 69.39, QED 0.59
Compound (SMILES): c1ccc(C2=Nc3ccccc3NCC2)cc1
InChIKey: UWSMNBPALLFTAQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.29, ALogP 3.62, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): COc1cc2nc(-c3cccc(N4CCCC4)c3)cc(O)c2cc1-c1cnco1
InChIKey: ZEZMSFIYAOVYGB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.44, ALogP 4.87, HBA 6, HBD 1, PSA 71.62, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(-n2cnc3ccccc32)c1
InChIKey: MDQZYXFGOFYIJS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 3.2, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): NC(=S)c1cc2ccc(O)cc2oc1=O
InChIKey: QRYYSXMCHMIEIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.24, ALogP 1.13, HBA 4, HBD 2, PSA 76.46, QED 0.56
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1
InChIKey: YFSVEQAACJQEOL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.51, ALogP 2.66, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1
InChIKey: KJBLPNOQECKMKW-RTWAWAEBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.53, ALogP 2.77, HBA 6, HBD 2, PSA 117, QED 0.59
Compound (SMILES): CCC1CC(=O)N([C@@H](CC)C(N)=O)C1
InChIKey: XHWKNGLLYBNSBG-MQWKRIRWSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 198.27, ALogP 0.51, HBA 2, HBD 1, PSA 63.4, QED 0.71
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZXSXJCZYMAPTN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 536.65, ALogP 2.82, HBA 6, HBD 3, PSA 142.65, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCCC(C(=O)NCc3ccccc3)C2)c(C(C)C)c1
InChIKey: UMLDLWMDFVEGKD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 675.94, ALogP 5.42, HBA 6, HBD 4, PSA 147.62, QED 0.18
Compound (SMILES): CCCc1nc(-c2ccccn2)c(-c2ccccc2)s1
InChIKey: RLNNGTXJKGWFBV-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Ability to inhibit H+/K+ stimulated ATPase activity in lympholised gastric vesicles
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 280.4, ALogP 4.82, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccccn2)c(-c2ccccc2C)s1
InChIKey: ZQRYCUMPTSGNLB-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Ability to inhibit H+/K+ stimulated ATPase activity in lympholised gastric vesicles
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 342.47, ALogP 6.16, HBA 3, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): Brc1cccc(Nc2ncnc3ccsc23)c1
InChIKey: IKDNMRVPNRIVPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCN(CC)c1nc2sc(C(N)=O)c(C)c2c(=O)o1
InChIKey: IBNVKZPFJZTZCA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 281.34, ALogP 1.5, HBA 6, HBD 1, PSA 89.43, QED 0.92
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCCCC3
InChIKey: FLJCWPYGBFRLKQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 292.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCN(CC)c1nc2sc3ccccc3c2c(=O)o1
InChIKey: VBBIMBAKXRTSNG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 274.35, ALogP 3.25, HBA 5, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: XKOSNVKVHLRJGE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 438.62, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: ZHCWUMJMZBXPQU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 424.59, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3cccnc3)c[nH]2)c2ccccc2)cc1
InChIKey: BYIKGUJPJAOQIC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.57, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): COc1ccc(CCCCNC(=O)c2ccccc2CNCCc2ccc(O)cc2)cc1
InChIKey: GEJLRASOQVACGU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.56, ALogP 4.49, HBA 4, HBD 3, PSA 70.59, QED 0.37
Compound (SMILES): c1ccc(-n2ccc3ccccc32)cc1
InChIKey: YBFCBQMICVOSRW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 193.25, ALogP 3.63, HBA 1, HBD 0, PSA 4.93, QED 0.56
Compound (SMILES): O=C(O)c1cccc2c1ncn2-c1ccccc1
InChIKey: NHFKGMARTXZVJH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIKey: UEZYAUDEJBRRAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus mambranes
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.55, ALogP 6.22, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): N#Cc1cc2ccc(O)cc2oc1=O
InChIKey: IJQYTHQDUDCJEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 187.15, ALogP 1.37, HBA 4, HBD 1, PSA 74.23, QED 0.63
Compound (SMILES): NCC1CC1c1c[nH]cn1
InChIKey: LMFNLINKCDGRTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 137.19, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): NC(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: FCNOYFKCLVAMSK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 523.66, ALogP 1.77, HBA 6, HBD 4, PSA 147.62, QED 0.31
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(-c2cc3ccc(O)cc3oc2=O)n1
InChIKey: NKEQLZRKLSZCPR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.39, ALogP 4.4, HBA 7, HBD 1, PSA 93.54, QED 0.45
Compound (SMILES): CCCc1nc(-c2cccc(N)n2)c(-c2ccccc2C)s1
InChIKey: GFVZXAYPGZESNO-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Ability to inhibit H+/K+ stimulated ATPase activity in lympholised gastric vesicles
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.44, ALogP 4.72, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CCCc1nc(-c2cc(N)ccn2)c(-c2ccccc2C)s1
InChIKey: RVIDGZASLPEQDJ-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Ability to inhibit H+/K+ stimulated ATPase activity in lympholised gastric vesicles
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.44, ALogP 4.72, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCBr
InChIKey: NBDQDRSEYYQZOF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 492.2, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1CCCC(=O)O[C@H]1CO
InChIKey: HVKXEOZATNISJL-MOPGFXCFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Displacement of [3H]phorbol-12,13-dibutyrate from rat brain protein kinase C alpha
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 370.53, ALogP 4.69, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): N#Cc1ccccc1-n1cnc2ccccc21
InChIKey: OENXQLAWUPRDQB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.25, ALogP 2.9, HBA 3, HBD 0, PSA 41.61, QED 0.63
Compound (SMILES): CCOC(=O)CC(=O)c1cc2ccc(O)cc2oc1=O
InChIKey: VFGQALGYQMQJDR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 276.24, ALogP 1.63, HBA 6, HBD 1, PSA 93.81, QED 0.39
Compound (SMILES): Cc1csc(-c2cc3ccc(O)cc3oc2=O)n1
InChIKey: KPQSZJRCWYCLHO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 259.29, ALogP 2.93, HBA 5, HBD 1, PSA 63.33, QED 0.68
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: DIUDRONPOGVOHE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 424.59, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1
InChIKey: IAGDKMMVEZAZLT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.64, ALogP 3.04, HBA 4, HBD 3, PSA 116.35, QED 0.43
Compound (SMILES): Clc1cccc2c1ncn2-c1ccccc1
InChIKey: FXQWLNIXEMEVKT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.68, ALogP 3.68, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): CN(C)c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIKey: VCEGHIUOGKKYHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.32, ALogP 5.42, HBA 5, HBD 1, PSA 41.05, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Oc3ccccc3C2=O)cc1
InChIKey: YONBJHAHXCAHFB-PTNGSMBKSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 293.32, ALogP 2.94, HBA 4, HBD 0, PSA 46.61, QED 0.37
Compound (SMILES): NC1(C(=O)O)CCc2c(cccc2N(CCCl)CCCl)C1
InChIKey: BQMOYVNGDYIKHN-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 331.24, ALogP 2.24, HBA 3, HBD 2, PSA 66.56, QED 0.78
Compound (SMILES): c1ccc(Nc2[nH]cnc3nc4ccccc4c2-3)cc1
InChIKey: RNCCWYOKKBCIPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 260.3, ALogP 3.81, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): N#C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
InChIKey: RPEOGYHALGWHII-VQTJNVASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.51, ALogP 2.75, HBA 4, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#C[C@H](COCc1ccccc1Cl)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: QQJHRFZQPHUNST-IRLDBZIGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.01, ALogP 3.25, HBA 5, HBD 2, PSA 103.69, QED 0.57
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: YWBFSJUENQCVIH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibitory activity against tautomerase macrophage migration inhibitory factor (MIF)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.29, ALogP 2.83, HBA 5, HBD 0, PSA 73.58, QED 0.42
Compound (SMILES): Cc1cccc(Nc2cc(NCCO)ncn2)c1
InChIKey: JUAWTNMXJGPKET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 244.3, ALogP 1.93, HBA 5, HBD 3, PSA 70.07, QED 0.75
Compound (SMILES): Brc1cccc(Nc2ncnc3sccc23)c1
InChIKey: WYOFJYXGKWRDKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 306.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): NS(=O)(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: FMJJMIUNXZQQCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 275.33, ALogP 2.02, HBA 3, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): Nc1ccc2ncn(-c3ccccc3)c2c1
InChIKey: QDAPSNHOGORDJA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2ncn(-c3ccccc3)c2c1
InChIKey: SZILZCFXXPCKCB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1ccc2ncn(-c3ccccc3)c2c1
InChIKey: WQIOVRLURNCBDL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CC(=O)c1ccccc1-n1cnc2ccccc21
InChIKey: YWXGJMQPRTYVFU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.27, ALogP 3.23, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): Nc1ccccc1-n1cnc2ccccc21
InChIKey: VVRSJOPEQZUTBU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: WCRVDPZNPCPPJZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 410.56, ALogP 4.94, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: SLHYVKBXXGRRAI-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.5, ALogP 2.08, HBA 4, HBD 2, PSA 94.46, QED 0.72
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCCc3ccccn3)c[nH]2)c2ccccc2)cc1
InChIKey: ISYZXIQFYBYIKC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 452.65, ALogP 6.11, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): c1ccc(CNc2ncnc3c2sc2ccccc23)cc1
InChIKey: XJRQKMJYHWKOOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.38, ALogP 4.46, HBA 4, HBD 1, PSA 37.81, QED 0.61
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(Cl)c4)CC3)ccc2s1
InChIKey: YXYKTPNBPFSRSY-QGZVFWFLSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 509.46, ALogP 3.91, HBA 7, HBD 2, PSA 77.93, QED 0.48
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: DNRUKMHRMHWNMH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.34, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCOC(C)=O.CN(C)CCNc1[nH]cnc2nc3ccccc3c1-2
InChIKey: ATNSTQSHEVWREN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.04, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: UNIQZRBPHOJHAG-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.59, ALogP 2.9, HBA 5, HBD 2, PSA 103.69, QED 0.59
Compound (SMILES): NC(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)N)cc3)C2=O)cc1
InChIKey: HCISEPPUWNHOJL-IWGRKNQJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.5, ALogP 3.13, HBA 5, HBD 4, PSA 121.15, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: VATOEEFYHKVJSC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): NS(=O)(=O)OCc1ccc(-c2ccccc2)cc1
InChIKey: JSGQIOKOWMFNES-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.32, ALogP 2.07, HBA 3, HBD 1, PSA 69.39, QED 0.92
Compound (SMILES): Cc1ccc(COS(N)(=O)=O)cc1
InChIKey: HLXZJWIQXIKPRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 201.25, ALogP 0.72, HBA 3, HBD 1, PSA 69.39, QED 0.78