lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCSC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: RBIYBXSWBHDAJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 523.08, ALogP 3.98, HBA 8, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(C3CCNCC3)c(=O)n3ccnc23)cc1OC
InChIKey: UPLMKINNSASQEY-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 355.4, ALogP 1.5, HBA 8, HBD 1, PSA 82.68, QED 0.76
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCC(C)C
InChIKey: ZKKFQESIRQBYSB-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.32, ALogP 2.62, HBA 5, HBD 1, PSA 59.93, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: WOJLASCEKHSZEM-OSXWDFOJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2621.97
Compound (SMILES): COc1ccc(F)c(CCNC(C)=O)c1
InChIKey: IEVRPXASYUZCBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 211.24, ALogP 1.51, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YXNZPENQMVNHAZ-INEZPIIVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 1908.2
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIKey: BVNAYILIMRRMMO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 387.46, ALogP 4.93, HBA 4, HBD 2, PSA 67.16, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc(NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: VNDFLWVLSKDOTM-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.53, ALogP 5.82, HBA 4, HBD 4, PSA 90.04, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: XEQSMBLIGLHSBP-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-URP or human [125I[-urotensin-2 from human urotensin 2 receptor expressed in HEK293 or CHOK1 cells after 2 hrs by gamma-counting assay
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1031.27
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: HXHZASUXPZHSRN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.53, ALogP 5.2, HBA 5, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1NCc1cncc(-c2ccc[nH]2)c1
InChIKey: DTAKXSCGKBXZTR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR1 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 464.49, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.3
Compound (SMILES): CCN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O
InChIKey: IUAJMDFDLMHLLZ-HSZRJFAPSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.58, ALogP 3.6, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): NCc1cc2ccc(-c3cnc4ccccc4c3)cc2c(=O)[nH]1
InChIKey: SLUVXZPWZSRMTM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 301.35, ALogP 3.2, HBA 3, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(C(C)=O)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WLYCVORMFCAGGZ-QTDSEMIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 100.2 nM (pChEMBL 7)
Descriptors: MW 583.77, ALogP 4.76, HBA 6, HBD 0, PSA 54.48, QED 0.49
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4ccc(C)cc4C(C)(C)C)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: IWTQNBSHNKEAJX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 593.81, ALogP 5.96, HBA 4, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CCCCN1CCC2(CCN(c3ccccc3OC)C2)C1
InChIKey: SORKSMKEQFEIIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 23256 nM (pChEMBL 4.630000114440918)
Descriptors: MW 288.44, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC1(CC2)CCN(Cc2ccncc2)C1=O
InChIKey: PQINUHJFISBBJU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-H2 as substrate measured by electrophoretic mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.41, ALogP 2.11, HBA 4, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
InChIKey: LVDMRCKBQDTUEU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.57, ALogP 1.91, HBA 10, HBD 2, PSA 113.05, QED 0.44
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cc(C)ccc1F
InChIKey: RHUKDHJHXXEDFT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 445.5, ALogP 4.13, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): CCOC1(c2ccccc2)c2cc(Cl)ccc2NC(=S)N1C
InChIKey: KKRIIQWMMUVKTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 332.86, ALogP 4.22, HBA 2, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): COc1cc(-c2cc(=S)c3ccc4ccccc4c3o2)cc(OC)c1OC
InChIKey: DQZOUBHPTCIKDK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 378.45, ALogP 6.01, HBA 5, HBD 0, PSA 40.83, QED 0.32
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C(=O)O)CCCC4)cc3)n(C)c2c1
InChIKey: RSFJHBNNHUWWQS-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.02, ALogP 4.8, HBA 5, HBD 2, PSA 105.47, QED 0.5
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NP(=O)(CC)CC)c2cn[nH]c2c1
InChIKey: BDFYRODIKBHYDQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.38, ALogP 5.37, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: WUDUKXMVLMXYCW-ZNLUXHQJSA-N
Target: Carboxypeptidase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48052
Assay: Inhibition of human CPA2 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 490.49, ALogP 2.51, HBA 5, HBD 5, PSA 153.03, QED 0.29
Compound (SMILES): COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: BHFDKPLHRMSWOU-HXUWFJFHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 503.55, ALogP 2.41, HBA 8, HBD 2, PSA 127.59, QED 0.45
Compound (SMILES): NCCc1nc2cccc(Cl)c2o1
InChIKey: RIIOXUOPBHEYBP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 196.64, ALogP 1.98, HBA 3, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2[nH]ccc12
InChIKey: LJLGIVAKWSPARG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.86, ALogP 5.05, HBA 4, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): COc1cc(OCc2cccc(O)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: AZDMCIMASFWBLR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 423.45, ALogP 4.51, HBA 9, HBD 1, PSA 91.25, QED 0.43
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(C)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: IJTNKDPWHRABRX-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.42, ALogP 1.87, HBA 5, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2ccc(N3CCN(C4CCC4)CC3)cc21
InChIKey: LQIJGBZSCQJUGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.54, ALogP 3.11, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccccn5)CC4)cc3n2)cc1Cl
InChIKey: JEUFAJCGFCMHQH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 449.94, ALogP 4.39, HBA 7, HBD 0, PSA 55.13, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nc(N)nc(N6CCCC6)n5)CC4)cc3n2)cc1Cl
InChIKey: QEQNMZJAPVUZQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 536.04, ALogP 3.37, HBA 11, HBD 1, PSA 110.17, QED 0.39
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1C.O=C(O)C(F)(F)F
InChIKey: JJPPIFCYZOHNOF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 459.54, ALogP 4.09, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): O=C(O)CC(Nc1cnc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(Cl)cc1
InChIKey: GLKYDNKLZWQQCW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C(F)(F)F)c4)c3C#N)CC2)n1
InChIKey: JUHQPXIXNMQZRR-SUMWQHHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.44, ALogP 4.34, HBA 8, HBD 1, PSA 108.96, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(-c2noc(-c3ccccc3)n2)cs1
InChIKey: HADAFEJYNHAFKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)c5ccccn5)C4)cc3n2)cc1Cl
InChIKey: YJRCQVHWHFIOIG-INIZCTEOSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 477.95, ALogP 4.08, HBA 7, HBD 1, PSA 80.99, QED 0.45
Compound (SMILES): Fc1ccc(-c2nc3ccc(N4CCC(N5CCCC5)CC4)nn3c2-c2ccncc2)cc1
InChIKey: UHCVDGVAFYGKDF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein as substrate after 2 hrs in presence of [33P]-ATP by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.54, ALogP 4.66, HBA 6, HBD 0, PSA 49.56, QED 0.46
Compound (SMILES): COc1cccc(-c2cccc(C(=O)NNS(=O)(=O)c3ccccc3)c2)c1
InChIKey: JOCJDTYKWNMSHR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.44, ALogP 2.99, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n(C)c2c1
InChIKey: OINFRAPTYHCXTK-OAHLLOKOSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.47, ALogP 3.25, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(OS(=O)(=O)C4CC4)cc3)cc2)CC1.Cl.Cl
InChIKey: LJHIZALIUVGHGU-BZAYTVMESA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 560.76, ALogP 5.82, HBA 6, HBD 1, PSA 70.08, QED 0.24
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCC(=O)OC)c2cn[nH]c2c1
InChIKey: AYLMOPXFFHJMMR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.45, ALogP 2.94, HBA 6, HBD 3, PSA 121.38, QED 0.5
Compound (SMILES): O=C1N/C(=N\c2ccccc2Cl)S/C1=C\C=C\c1ccccc1
InChIKey: NKIWWRJRKUNSDM-FLIHGVEMSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 340.84, ALogP 4.79, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1
InChIKey: ZMWAZMYBMAAMAW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP 2.04, HBA 3, HBD 1, PSA 32.5, QED 0.84
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(-n3cccn3)cc2)c(OC)cc1O
InChIKey: UTNKQGZWGRVZBE-DHZHZOJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.41, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)cc1
InChIKey: KDZPCGSFPKMQEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.89, ALogP 4.36, HBA 6, HBD 1, PSA 76.88, QED 0.54
Compound (SMILES): COc1ccc(-c2c(CN)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: UEXKYMGODYBISY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 4.49, HBA 5, HBD 2, PSA 85.41, QED 0.44
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C)c(OC)c21
InChIKey: SJCCBSGPGMAWOH-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.47, ALogP 4.66, HBA 4, HBD 1, PSA 47.28, QED 0.55
Compound (SMILES): FC1(F)CCN(Cc2nsc3cc(Nc4n[nH]c5cccnc45)cnc23)CC1
InChIKey: ZCVXATCZSYONPB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.45, ALogP 3.94, HBA 7, HBD 2, PSA 82.62, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC[N+](C)(C)C)c2)o1)[C@@H](CC)N(O)C=O.[OH-]
InChIKey: QEDFZDKHVMQJIV-JUJAXGASSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 602.75, ALogP 3.41, HBA 7, HBD 4, PSA 150.21, QED 0.05
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4)ccc3s1)C[C@@H](C)N[C@@H]2C
InChIKey: JODRMJIXTADIJA-HZPDHXFCSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 524.72, ALogP 4.59, HBA 9, HBD 3, PSA 93.1, QED 0.28
Compound (SMILES): O=C(CCN1CCC2OCCC2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: NCWZNAMKRCCGCA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 469.64, ALogP 3.5, HBA 8, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1cc(CCn2cnc3ccc(-c4cnc(OC)nc4)cc3c2=O)cc(OC)c1
InChIKey: CJIXRYGDZCZSBF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.45, ALogP 3.12, HBA 8, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1C(N)=O
InChIKey: XPBMLJRZVPXWJY-OIQQBYHCSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 524.46, ALogP 4.75, HBA 7, HBD 1, PSA 113.72, QED 0.52
Compound (SMILES): O=C(CCNC1CCNCC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: OJGCRYYIGAKJTA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.61, ALogP 2.74, HBA 8, HBD 4, PSA 90.97, QED 0.47
Compound (SMILES): CCn1cc(-c2cc(OC)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.Cl.Cl.Cl
InChIKey: BCNLTVZRZUQTKS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 378.48, ALogP 2.33, HBA 8, HBD 1, PSA 100.1, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OC2CCCC2)c(-n2cnnn2)c1)c1ccncc1
InChIKey: YMDZCFDFNSDZFH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.38, ALogP 2.63, HBA 7, HBD 1, PSA 94.82, QED 0.76
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccc(Br)s3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: AAXCBTOWLIXBEE-ZIEHKDSXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]R-PIA from recombinant mouse A1AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 582.48, ALogP 3.33, HBA 10, HBD 4, PSA 125.55, QED 0.26
Compound (SMILES): Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
InChIKey: WOSWSUPINGDEAI-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta 5i subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 120 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.37, ALogP 4.73, HBA 7, HBD 0, PSA 86.45, QED 0.4
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1
InChIKey: TVWUXEGJFJCUJM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 449.52, ALogP 1.3, HBA 8, HBD 2, PSA 118.09, QED 0.6
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1
InChIKey: ZUDVHWCNTPJCDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.63, ALogP 5.16, HBA 4, HBD 2, PSA 81.43, QED 0.26
Compound (SMILES): N#Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: HBOPEEJOMPTPGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.44, ALogP 5.18, HBA 4, HBD 1, PSA 82.72, QED 0.39
Compound (SMILES): COC1O[C@]2(CC[C@H](NCC3CCCCC3)CC2)c2ccccc21
InChIKey: XDSZKZOLLACLGI-WQUIYQLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.48, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): O=C1N(CCO)c2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: OTGSIWARTZTTNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 428.92, ALogP 2.18, HBA 5, HBD 2, PSA 89.53, QED 0.78
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(CCN)C2.Cl
InChIKey: MMCMEWUCAKYQIE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.51, ALogP 2.7, HBA 7, HBD 2, PSA 84.14, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: RCUBJIOAFFCQMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.29, ALogP 2.54, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SWGVBGFFBHPNSM-YQHIUKHBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 2877.51
Compound (SMILES): CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OIRZLTZLOKARTG-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455, ALogP 3.69, HBA 4, HBD 3, PSA 71.6, QED 0.49
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cnc(OC(F)F)c(OC(F)F)c4)CC3)n[nH]c2N1
InChIKey: GOPMWWOWXJSPFC-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 513.37, ALogP 3.48, HBA 7, HBD 3, PSA 112.6, QED 0.51
Compound (SMILES): CN1CCC(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1
InChIKey: CDYUJKAZAUMJHC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.5, ALogP 4.12, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1
InChIKey: KEPLBUUTAQCZOE-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 16.72 nM (pChEMBL 7.78000020980835)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3CC(F)(F)F)cnn1-c1nc2cc[nH]c2c(=O)[nH]1
InChIKey: IOPLJYFXDOMNNZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.38, ALogP 1.21, HBA 6, HBD 2, PSA 102.91, QED 0.66
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: CUABMPOJOBCXJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 507.54, ALogP 4.47, HBA 6, HBD 2, PSA 110.44, QED 0.41
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: BNXBLRYANBYHGI-ZLNBOQQZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 946.05, ALogP -2.78, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): CC[C@H]1CC[C@H](C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1
InChIKey: NVVODIMTCYSOKK-MEMLXQNLSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at recombinant human PTHR1 expressed in pig LLC-PK1 cells assessed as increase in cAMP production measured after 20 mins by EIA
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 531.72, ALogP 3.27, HBA 5, HBD 2, PSA 125.17, QED 0.56
Compound (SMILES): COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O
InChIKey: GUBLCNOQNYJEJS-QGMBQPNBSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis LeuRS expressed in Escherichia coli Rosetta (DE3) cells incubated for 30 mins followed by incubation with ATP, leucine, tRNA, iPPase for 10 mins and measured after 30 mins by BIOMOL Green reagent based plate reader analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 415.39, ALogP 3.79, HBA 10, HBD 2, PSA 153.02, QED 0.34
Compound (SMILES): NC1=Nc2cc(OCCCCN3Cc4ccccc4C3)c(OCC3CC3)cc2C12CCCC2
InChIKey: WYHGVZYEZOMHNJ-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.61, ALogP 5.46, HBA 5, HBD 1, PSA 60.08, QED 0.52
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3ccccc3C(=O)O)CC2)ccc1C(=O)O
InChIKey: RMHMHDMIROWUPJ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 3.45, HBA 5, HBD 2, PSA 103.08, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CCC(C(=O)CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PYCFKZZRXNOQOW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.42, ALogP 2.28, HBA 7, HBD 1, PSA 105.36, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1NC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
InChIKey: MLBMTAIWGQZBAI-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 634.52, ALogP 5.84, HBA 6, HBD 5, PSA 148.32, QED 0.14
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)c(OC)c21
InChIKey: WCHZIHMOVGXHLJ-GOSISDBHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.55, ALogP 3.46, HBA 6, HBD 3, PSA 96.61, QED 0.38
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIKey: HSRXFQQYAZQIST-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 522.65, ALogP 3.01, HBA 8, HBD 2, PSA 99.27, QED 0.6
Compound (SMILES): NC(=O)c1cc2c(-c3cccc(C(N)=S)c3)cccc2[nH]1
InChIKey: ZQBKXWIEQOGWBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.37, ALogP 2.57, HBA 2, HBD 3, PSA 84.9, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2c(c(=O)[nH]1)COC2
InChIKey: CHZVJCRCLDHZKC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.39, ALogP 0.46, HBA 7, HBD 1, PSA 96.35, QED 0.8
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(O)CO)cc21
InChIKey: VAKHLEFHCGPCBJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.47, ALogP 3.37, HBA 5, HBD 3, PSA 78.51, QED 0.47
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(O)C(F)F)cc21
InChIKey: WNOVEJMKPBZRLF-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.5, ALogP 3.7, HBA 5, HBD 3, PSA 87.38, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2oc1=O)c1cc(Cl)ccc1O
InChIKey: ISAPKBFYKZEBQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.74, ALogP 2.23, HBA 5, HBD 3, PSA 108.64, QED 0.48
Compound (SMILES): CCC[C@H](N)c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: DNMKVXZFABXGQL-NSHDSACASA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 245.37, ALogP 3.66, HBA 2, HBD 2, PSA 54.7, QED 0.87
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: XXFZZHOHODLFDZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.81, ALogP 3.44, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): C#Cc1ccnc(NC(=O)Nc2cccc3c2[C@@H]2CCCCN2C3=O)c1
InChIKey: WROPYEAREMSHKX-INIZCTEOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.39, ALogP 3.39, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3CCC(F)(F)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UYOUNPAOWQWFTA-WCQYABFASA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.38, ALogP 1.63, HBA 6, HBD 1, PSA 88.29, QED 0.72
Compound (SMILES): CN(C)CCC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: ILXQRUQITMSJHV-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 485.98, ALogP 3.14, HBA 8, HBD 2, PSA 122.52, QED 0.53
Compound (SMILES): CC1(Nc2nc(-c3cnc[nH]3)nc3cnccc23)CC1
InChIKey: KYOJYBUWMHUNGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 266.31, ALogP 2.38, HBA 5, HBD 2, PSA 79.38, QED 0.76