lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 6945 nM (pChEMBL 5.159999847412109)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): N#CCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: PLRGDPPEBDGPBL-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 397.46, ALogP 1.75, HBA 7, HBD 2, PSA 127.66, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEYKDHHKLLLVCG-HOTGVXAUSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.56, ALogP 3.13, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): Cl[Se]c1ccccc1
InChIKey: WJCXADMLESSGRI-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 191.52
Compound (SMILES): Br[Se]c1ccccc1
InChIKey: LCEFEIBEOBPPSJ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 235.97
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O
InChIKey: XKVNBCMGEUDKNP-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.39, ALogP 3.69, HBA 6, HBD 3, PSA 120.77, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NADP+ measured up to 5 mins by resorufin-based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation at human mGlu2 receptor F776A mutant expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): Cl.c1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: YYZODXXLBSUZSX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 288.39, ALogP 3.82, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Clc1ccc(CN(C2CC2)C2CNC2)cc1Cl
InChIKey: AMGZVHXDDMROJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 271.19, ALogP 2.93, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl.O=C(O)C(F)(F)F
InChIKey: AXOLLJKPTOLJBQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 321.25, ALogP 4.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)CC1CNC1.Cl
InChIKey: GOHLFHFVKPDRNY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 287.23, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Fc1ccccc1N(Cc1ccc(Cl)cc1)C1CNC1
InChIKey: NSLNAFLIDKTSFM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 290.77, ALogP 3.46, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Clc1cccc(N(Cc2ccc3ccccc3c2)C2CNC2)c1
InChIKey: ZEIUBTWYEVLKJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.84, ALogP 4.47, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccccc1CN(CC1CNC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZRNXFPVASWCYKR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-CIJOKURBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of electrically-induced smooth muscle contraction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1027.24
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in Sf9 cells by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of RANTES-induced chemotaxis after 60 mins
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) using 25 uM ATP by biochemical assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(-c3ccccc3)c2)n1)NO
InChIKey: UDRKLVCIAKBNQW-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 after 60 mins by fluorimetric assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccn(-c2ccccc2)n1)NO
InChIKey: SRBLEOJYOQUWOH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 60 mins by fluorimetric assay
Measurement: IC50 = 2747 nM (pChEMBL 5.559999942779541)
Descriptors: MW 259.31, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-n3ccc4ccccc43)cc2)n1)NO
InChIKey: VUALYNHSKFMOKH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 60 mins by fluorimetric assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 388.47, ALogP 4.09, HBA 5, HBD 2, PSA 72.08, QED 0.27
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO
InChIKey: XXOUJCCBKBTDDB-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 after 60 mins by fluorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.45, ALogP 3.89, HBA 5, HBD 3, PSA 79.18, QED 0.31
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: GIMAODGURWKHJY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 after 60 mins by fluorimetric assay
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: WSBZFFNSBMBYQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 429.52, ALogP 5.76, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(C)=O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FDVZSKDDSYLYNX-YRIIQKNPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from human adenosine A2a receptor K150A mutant expressed in COS-7 cells assessed as radioligand Kd compound preincubated for 30 mins
Measurement: Kd = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 677.68, ALogP 1.22, HBA 15, HBD 6, PSA 258.98, QED 0.05
Compound (SMILES): c1ccc(CCC2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by electrospray ionization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDBHIBYSTUVPRS-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells assessed as reduction in [14C]glycine incorporation into [14C]formyl GAR incubated for 15 hrs by ion-exchange chromatography
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.25
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.02038 nM (pChEMBL 10.6899995803833)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): Cl[Se]c1ccccc1
InChIKey: WJCXADMLESSGRI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 191.52
Compound (SMILES): Br[Se]c1ccccc1
InChIKey: LCEFEIBEOBPPSJ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Binding affinity to human BBOX by tryptophan fluorescence quenching binding assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 235.97
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]8-Trifluoromethyl-3-cyclopropylmethyl-7-[(4-phenyl-1-piperidinyl)methyl]-1,2,4-triazolo[4,3-a]pyridine from mGlu2 receptor (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): Clc1ccc(CN(C2CC2)C2CNC2)cc1Cl
InChIKey: AMGZVHXDDMROJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated whole-cell patch-clamp electrophysiology method
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 271.19, ALogP 2.93, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl.O=C(O)C(F)(F)F
InChIKey: AXOLLJKPTOLJBQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 321.25, ALogP 4.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)CC1CNC1.Cl
InChIKey: GOHLFHFVKPDRNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 287.23, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A3 expressed in Sf9 cells by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MCP3-induced chemotaxis after 60 mins
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) using 50 uM ATP by biochemical assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(-c3ccccc3)c2)n1)NO
InChIKey: UDRKLVCIAKBNQW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 after 60 mins by fluorimetric assay
Measurement: IC50 = 2342 nM (pChEMBL 5.630000114440918)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO
InChIKey: XXOUJCCBKBTDDB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 60 mins by fluorimetric assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 364.45, ALogP 3.89, HBA 5, HBD 3, PSA 79.18, QED 0.31
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: GIMAODGURWKHJY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 60 mins by fluorimetric assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 3 DRD3 (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1079 nM (pChEMBL 9.970000267028809)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): Cl[Se]c1ccccc1
InChIKey: WJCXADMLESSGRI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase GLP (951 to 1235 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 191.52
Compound (SMILES): Br[Se]c1ccccc1
InChIKey: LCEFEIBEOBPPSJ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence quenching binding assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 235.97
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: [35S]GTPγS Binding Assay: Measurement of mGluR2 positive allosteric modulatory activity of test compounds in membranes containing human mGluR2 was performed using frozen membranes that were thawed and briefly homogenized prior to pre-incubation in 96-well microplates (15 μg/assay well, 30 minutes, 30° C.) in assay buffer (50 mM HEPES pH 7.4, 100 mM NaCl, 3 mM MgCl2, 50 μM GDP, 10 μg/ml saponin,) with increasing concentrations of positive allosteric modulator (from 0.3 nM to 50 μM) and either a minimal pre-determined concentration of glutamate (PAM assay), or no added glutamate. For the PAM assay, membranes were pre-incubated with glutamate at EC25 concentration, i.e. a concentration that gives 25% of the maximal response glutamate, and is in accordance to published data (Pin et al. (1999) Eur. J. Pharmacol. 375:277-294). After addition of [35S]GTPγS (0.1 nM, f.c.) to achieve a total reaction volume of 200 μl, microplates were shaken briefly and further incubated to allow [35S]GTPγS incorporation on activation (30 minutes, 30° C.). The reaction was stopped by rapid vacuum filtration over glass-fibre filter plates (Unifilter 96-well GF/B filter plates, Perkin-Elmer, Downers Grove, USA) microplate using a 96-well plate cell harvester (Filtermate, Perkin-Elmer, USA), and then by washing three times with 300 μl of ice-cold wash buffer (Na2PO4.2H2O 10 mM, NaH2PO4.H2O 10 mM, pH=7.4).
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of HCC1-induced chemotaxis after 60 mins
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) using 100 uM ATP by biochemical assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 2L (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cl[Se]c1ccccc1
InChIKey: WJCXADMLESSGRI-UHFFFAOYSA-N
Target: L,D-transpeptidase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6Y9J2
Assay: Inhibition of Mycobacterium tuberculosis LdtMt2 assessed as inhibition
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 191.52
Compound (SMILES): Br[Se]c1ccccc1
InChIKey: LCEFEIBEOBPPSJ-UHFFFAOYSA-N
Target: L,D-transpeptidase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6Y9J2
Assay: Inhibition of Mycobacterium tuberculosis LdtMt2 assessed as inhibition
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 235.97
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of LKN1-induced chemotaxis after 60 mins
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) using 250 uM ATP by biochemical assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 2S (Human), Confirmatory Assay.   (Class of assay: confirmatory) 
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human His-tagged LDHA in absence of NADH by SPR assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]19 from human mGlu2 receptor expressed in CHO cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of HCC4-induced chemotaxis after 60 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) using 500 uM ATP by biochemical assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followed by incubation at 70 degreeC for 10 mins by cellular thermal shift assay
Measurement: EC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 4823 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human THP1 cells assessed as inhibition of MPIF1-induced chemotaxis after 60 mins
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using 1 uM ATP by biochemical assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human whole blood assessed as blocked of MIP-1alpha-mediated CD11b upregulation preincubated for 1 hr
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using 5 uM ATP by biochemical assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the hPDE2A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10 μl of hPDE2A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 10 M cGMP and 0.01 μCi 3H-cGMP. The reaction was incubated for 45 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA scintillation proximity assay) beads supplemented with 200 mM ZnCl2. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value subtracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 receptor in human whole blood assessed as blocked of LKN1-mediated CD11b upregulation preincubated for 1 hr
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using 10 uM ATP by biochemical assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the hPDE2A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10 μl of hPDE2A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 10 M cGMP and 0.01 μCi 3H-cGMP. The reaction was incubated for 45 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA scintillation proximity assay) beads supplemented with 200 mM ZnCl2. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value subtracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using 25 uM ATP by biochemical assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: In Vitro Assay PDE10A: Rat recombinant PDE10A (rPDE10A2) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the rPDE10A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10 μl of rPDE10A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 60 nM cAMP and 0.008 μCi 3H-cAMP. The reaction was incubated for 60 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA (scintillation proximity assay) beads. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value subtracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53