lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC(CCCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: PIGOQJKXERKEJZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLa-S3 cell lysates preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 40 mins by fluorimetric method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4cccc(C(F)(F)F)c4)c(N)oc23)ccn1
InChIKey: IEVDMHNAVGMPHA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 427.39, ALogP 4.59, HBA 6, HBD 3, PSA 106.07, QED 0.44
Compound (SMILES): O=C(CCN1CCN(c2ccccn2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: RMLWGVUABSFINB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 675.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.51, ALogP 2.7, HBA 5, HBD 0, PSA 56.75, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCCC(=O)O)cc1
InChIKey: VZJUMZQNXNOYJG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at human Gal4-fused RXRgamma expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.51, ALogP 4.87, HBA 6, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIKey: DVRSLUOCBYPMQA-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 494.7, ALogP 6.56, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)oc2cc(F)ccc12
InChIKey: RXBKGGVFTVIBRI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 823.87, ALogP 8.67, HBA 12, HBD 0, PSA 137.28, QED 0.07
Compound (SMILES): COc1cc2oc(C(=O)OCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: CZMZUNUZUGWCRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using varying levels of acetylthiocholine iodide as substrate by Lineweaver-burk plot analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.52, ALogP 4.27, HBA 7, HBD 0, PSA 78.21, QED 0.47
Compound (SMILES): COc1cc2c(=O)n(CC3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: RSFALMGMTQBFJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 391.47, ALogP 4.63, HBA 5, HBD 1, PSA 69.14, QED 0.52
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: KUMWYPJTLKYDII-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 337.4, ALogP 0.55, HBA 6, HBD 1, PSA 90.17, QED 0.88
Compound (SMILES): CC(C)CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: QDIVMKBNGSVEFX-ZZEHVWSGSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.36, ALogP -1.65, HBA 7, HBD 6, PSA 156.55, QED 0.3
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: ZRXIUWDFOIRCIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) by HTRF assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): COCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: VLLCQYVSOVCPKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.79, ALogP 3.75, HBA 5, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(C4(N5CCN(C)CC5)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RGJASBGADDXMBE-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.71, ALogP 5.02, HBA 7, HBD 2, PSA 69.45, QED 0.42
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCCCOc2cccc(Cl)c2)cc1)C(=O)O
InChIKey: VELGAFISWIHNGG-KBMKNGFXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4 fused PPARalpha-LBD expressed in human HepG2 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.8, ALogP 4.21, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccc3occc3c2)(c2ccc3occc3c2)c2ccc3occc3c2)C1
InChIKey: DJOIKDGGFYJREB-XNJYKOPJSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 531.61, ALogP 7.61, HBA 5, HBD 1, PSA 79.96, QED 0.17
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(I)n1
InChIKey: VQPGECQXZIIRQL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.61, ALogP 4.56, HBA 5, HBD 2, PSA 73.31, QED 0.47
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-c3cncc(C(F)(F)F)n3)n2)ccn1
InChIKey: FUVOVGXLXPPLTC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 456.35, ALogP 4.33, HBA 8, HBD 2, PSA 101.4, QED 0.53
Compound (SMILES): O=C(O)/C=C/c1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: DLWNTPFPPXXHTP-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production by amplex red-based fluorescence assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 335.32, ALogP 3.14, HBA 4, HBD 2, PSA 96.61, QED 0.71
Compound (SMILES): Nc1oc2c(N(c3ccccc3)c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: UHJNEMZHKNZGTB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 444.9, ALogP 7.42, HBA 5, HBD 2, PSA 67.32, QED 0.3
Compound (SMILES): Cn1c(N)c(C#N)c2cc(OCc3ccccc3)ccc21
InChIKey: DNTRPHSROSAPKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of full-length NSD2 (unknown origin) using HeLa oligonucleosome as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins in presence of SAM by MTaseGlo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 3.21, HBA 4, HBD 1, PSA 63.97, QED 0.8
Compound (SMILES): CNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: WKCOYPNMXZEXOU-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human U2OS cells harboring ER-LBD fused TopBPI activation domain (978 to 1286 residues) assessed as reduction in 4-OHT-mediated nuclear translocation of TopBPI fragment by measuring gammaH2AX level after 24 hrs by Alexa Fluor 488 staining based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.57, ALogP 2.33, HBA 9, HBD 2, PSA 122.33, QED 0.59
Compound (SMILES): Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1
InChIKey: CFHKTWHFWORIBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 266.26, ALogP 3.93, HBA 5, HBD 1, PSA 78.33, QED 0.56
Compound (SMILES): Fc1cc(/C=C/c2ccc(Br)cc2)cc(-c2ccncc2)c1
InChIKey: JJNWGIGUWXSEBF-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 354.22, ALogP 5.82, HBA 1, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): CCN(CC)C(=O)Nc1ccc2[nH]ccc2c1
InChIKey: HUJYNSDHYUIASB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 231.3, ALogP 3.04, HBA 1, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)Nc4ccccn4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VTHNSCHOBVWWOT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 474.88, ALogP 5.66, HBA 7, HBD 3, PSA 118.96, QED 0.3
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)CC(C)(C)C3)n1
InChIKey: QGNOXRHXQGWEDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse ABL expressed in Sf9 insect cells using GGEAIYAAPFKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.84, ALogP 4.55, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): CCc1cc(-c2ccc(C)cc2)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: XFBUWKQDOAULCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 3.5, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c(Cl)c1
InChIKey: KGCDASBTAKSVRY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GluT4 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 438.36, ALogP 5.81, HBA 4, HBD 0, PSA 29.77, QED 0.4
Compound (SMILES): CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccc(OC)cc4)cc3)CC2)CC1
InChIKey: HQHBRBVCWLKIRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AChE1 G122S mutant expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.58, ALogP 3.37, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): O=S(=O)(CCCCl)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: ITMMOUZUEUZRFG-FCMXBYMOSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 644.02, ALogP 4.76, HBA 8, HBD 0, PSA 86.13, QED 0.28
Compound (SMILES): O=C1CCc2cc(C(O)CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
InChIKey: HUQUTKNQWAXHNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.58, ALogP 4.89, HBA 5, HBD 1, PSA 69.81, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: SDUBFPITPDQUSW-UWVGGRQHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.8, ALogP 5.09, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)n(CCCC)c1=O
InChIKey: XZVLIIQQMIGUEM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-602 from human adenosine A2B receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 604.73, ALogP 4.25, HBA 9, HBD 1, PSA 103.39, QED 0.23
Compound (SMILES): CCn1c(CN2CCCC2=O)nc2c(N)nc3cc(-c4cccs4)ccc3c21
InChIKey: CGLVUSIOUZYZFJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.5, ALogP 4.04, HBA 6, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): COc1cccc(Sc2cc(=O)n(O)c(=O)[nH]2)c1
InChIKey: NSNLZZMFZLWRDO-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.28, ALogP 0.93, HBA 6, HBD 2, PSA 84.32, QED 0.64
Compound (SMILES): Nc1oc2cnc(F)cc2c1Nc1ccccc1Cl
InChIKey: XLCVUJIOJUUSCX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.69, ALogP 3.95, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCc3ccccc3C2)C1=O
InChIKey: SDGOGUYALAJPLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7B receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.45, ALogP 2.01, HBA 4, HBD 2, PSA 72.88, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)N1CCCC1c1nc2ccccc2[nH]1
InChIKey: FGLYVGSXVVJJFG-XABNSEFBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 476.59, ALogP 1.47, HBA 5, HBD 5, PSA 154.52, QED 0.24
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2Cl)c1
InChIKey: JVEGQTZXGNUQNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.19, ALogP 3.85, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3ccc(F)cc3F)cc2O)c1
InChIKey: AJJPTCIIAOZABG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 331.28, ALogP 2.54, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CN(CCCCc1ccccc1)C1CCc2cccnc2CC1
InChIKey: YGTDTYFUHMAVMK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 308.47, ALogP 4.28, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): CN(C/C=C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: OBAUQDBJBFPVHQ-FPBMJQGFSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain MW2)
UniProt: Q8NUQ6
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 415.45, ALogP 5.73, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nsnc1O
InChIKey: ZGNGUMBRVWOINZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.24, ALogP 3.53, HBA 5, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3ccccc3F)ccc21
InChIKey: YIVYXJDRUIQGQS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux after 1 hr by Fluo4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 3.62, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccnc(C#N)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: AJDWHCKBPZAYQS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 414.4, ALogP 4.17, HBA 8, HBD 2, PSA 112.3, QED 0.65
Compound (SMILES): COc1cncc2oc(N)c(Nc3ccc(F)c(Cl)c3)c12
InChIKey: XULOVWXYWGQFTE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.71, ALogP 3.95, HBA 5, HBD 2, PSA 73.31, QED 0.77
Compound (SMILES): CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: INUMHURQTSNMFM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.57, ALogP 4.95, HBA 7, HBD 1, PSA 69.54, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)C3CC3)cn2)c1
InChIKey: QMWNMEXTTOKHRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.88, ALogP 3.96, HBA 5, HBD 1, PSA 71.25, QED 0.62
Compound (SMILES): CCOC(=O)CNC(=O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: SOOVPGMXAVWDGR-ONEGZZNKSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 522.05, ALogP 4.59, HBA 6, HBD 2, PSA 88.49, QED 0.32
Compound (SMILES): Nc1nc2oc3ccc(C4CCCCC4)cc3c(=O)c2cc1-c1nn[nH]n1
InChIKey: RSOFTPCUQSPDOD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 3.15, HBA 7, HBD 2, PSA 123.58, QED 0.52
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: MVLOBPPFCUCBHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.64, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1ccccc1O
InChIKey: ARYJEILLDLVXFK-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.92, ALogP 6.06, HBA 5, HBD 2, PSA 62.22, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LKQWOHYTZVPINL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase domain (unknown origin) expressed using baculovirus expression system incubated for 1 hr using Poly(Glu,Tyr) 4:1 by ELISA method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 556.63, ALogP 2.59, HBA 11, HBD 2, PSA 126.62, QED 0.25
Compound (SMILES): CCC(N)(CC)C12CC3CC(CC(C3)C1)C2
InChIKey: ZAIZCHYKRRIKLQ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes assessed as blockade of inward currents at pH 5.5 after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 221.39, ALogP 3.72, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): COCCc1c[nH]c2ncnc(-c3ccc4c(c3)C(NC#N)CC4)c12
InChIKey: JTXSGJOTLSEIGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.4, ALogP 2.87, HBA 5, HBD 2, PSA 86.62, QED 0.55
Compound (SMILES): COc1nc(N2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: MWHLYEWPBNPDLM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-tagged ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 522.06, ALogP 3.95, HBA 10, HBD 3, PSA 121.37, QED 0.4
Compound (SMILES): Fc1cccc(F)c1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: AWLSCRCZNBSDKA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 439.89, ALogP 5.43, HBA 4, HBD 0, PSA 29.77, QED 0.42
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: WTQROKONFNCZLX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.5, ALogP 6.75, HBA 7, HBD 2, PSA 88.51, QED 0.27
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: SJGBTEZXJDXVTM-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.6, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: KGAHOKNCHNYPRV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.99, ALogP 4.89, HBA 5, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)c(N)nn1C(=O)C1CCC1
InChIKey: IRRUXSOFQFKKJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK (M1 to P947 residues) expressed in Sf9 insect cells using AKDVDQGSLCTSFVGTLQY peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.21, ALogP 4.19, HBA 4, HBD 1, PSA 60.91, QED 0.9
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccnc(C(=O)OC)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: CGBNPMZFTROLIN-SZMVWBNQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.54, ALogP 4.36, HBA 8, HBD 2, PSA 102.16, QED 0.53
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc3cn[nH]c3c2)c1
InChIKey: LMWRRFGBEDJAGG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.3, ALogP 2.51, HBA 5, HBD 2, PSA 96.69, QED 0.61
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)n1
InChIKey: KYOIGHSNTIJBPW-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 357.52, ALogP 3.56, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(O)c1ccnc(-n2nc(C3CCCC3)cc2O)c1
InChIKey: PVQPINFUKHIDOU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 273.29, ALogP 2.33, HBA 5, HBD 2, PSA 88.24, QED 0.9
Compound (SMILES): CC1(C)CCOc2c(Cl)cc(CN3CCC4(CC3)CC(=O)N(c3ccc(C(=O)O)cc3)C4)cc21
InChIKey: SPKKAJSHCXENCX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 483.01, ALogP 5.12, HBA 4, HBD 1, PSA 70.08, QED 0.65
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2CC2)cc1
InChIKey: UWUTURLDMHWALT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.72, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1
InChIKey: WSLXBZIFAXISNU-UHFFFAOYSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Binding affinity to human GlyRalpha3cryst by SPR method
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.84, ALogP 2.23, HBA 6, HBD 1, PSA 101.84, QED 0.69
Compound (SMILES): c1csc(-c2nc3ccccc3nc2-c2cccs2)c1
InChIKey: ZFWBPJPGICYCIV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 5.09, HBA 4, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: HJVQEPUKVZEVTN-SHTZXODSSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422, ALogP 4.38, HBA 7, HBD 3, PSA 85.09, QED 0.64
Compound (SMILES): Cn1cnnc1C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: VLSJENJWYBPERO-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.4, ALogP 1.11, HBA 7, HBD 0, PSA 86.55, QED 0.82
Compound (SMILES): N[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C[C@H]1c1ccccc1
InChIKey: ATTHQUFZMLGUHV-GJZGRUSLSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 1.53, HBA 5, HBD 1, PSA 81.86, QED 0.91
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: IFXJYXJVOYKBDP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.62, ALogP 5.47, HBA 7, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(Nc2cncc3ccccc23)CC1
InChIKey: LSPUBIIUZFUOAK-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.48, ALogP 3.23, HBA 6, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(n2ncc3ccccc32)C1
InChIKey: OQIODMRTQNSVSX-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.39, ALogP 2.01, HBA 6, HBD 0, PSA 73.66, QED 0.72
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: QZFSNBVNIFYAPJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.44, ALogP 2.81, HBA 6, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(OCc2ccccn2)C1
InChIKey: APZODCOGJNXVCZ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.38, ALogP 1.4, HBA 6, HBD 0, PSA 77.96, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1ccccc1
InChIKey: WYASOEXOWGRLRF-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.92, ALogP 6.35, HBA 4, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2COc2ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: DVRJXBHNVKVMOA-MWTRTKDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 470.45, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)ccc1O
InChIKey: HVPUNMDSKIFXBN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCOC[C@@H]1Cc1ccccc1
InChIKey: UBVOPAHOLLHSFH-HNNXBMFYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.05, HBA 5, HBD 0, PSA 65.07, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: OCZLNJIVVYZCJM-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.46, ALogP 3.03, HBA 7, HBD 0, PSA 94.76, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(c2ccncc2)CC1
InChIKey: VEIGXDROQKOUQA-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 2.38, HBA 5, HBD 0, PSA 68.73, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(n2cc(-c3ccccc3)cn2)CC1
InChIKey: IAHYYJOCQUZBTM-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.48, ALogP 3.3, HBA 6, HBD 0, PSA 73.66, QED 0.66
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(N)cc3)nc1-2
InChIKey: MGKNYUNIAOVTKY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.42, ALogP 3.08, HBA 7, HBD 2, PSA 89.61, QED 0.43
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: LEVZILJLLOEFMI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.48, ALogP 4.37, HBA 8, HBD 2, PSA 156.55, QED 0.24
Compound (SMILES): CN(CCc1ccncc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: NAKYLXHXPSDURM-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.37, ALogP 1.67, HBA 5, HBD 0, PSA 68.73, QED 0.84
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: IZEABQVXCWORIV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.56, ALogP 5.54, HBA 8, HBD 2, PSA 156.55, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2ccccc2F)C1
InChIKey: BVRGMGRRSKEGIE-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 2.04, HBA 5, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): c1coc(-c2nc3ccc(-c4cc5ccccc5s4)cc3nc2-c2ccco2)c1
InChIKey: DSMFMRCMUOEFDM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.46, ALogP 7.03, HBA 5, HBD 0, PSA 52.06, QED 0.32
Compound (SMILES): Oc1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: HINVSEIUDPOQIP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 320000 nM (pChEMBL 3.5)
Descriptors: MW 220.66, ALogP 3.84, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2ccccc2)C1
InChIKey: ANZIOQIZPFPQNT-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.38, ALogP 1.9, HBA 5, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): CCNC1=NC(C(F)(F)F)C(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)S1
InChIKey: DBUACKSDVHYFNR-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.43, ALogP 3.2, HBA 6, HBD 2, PSA 78.76, QED 0.69
Compound (SMILES): Clc1ccc2c(n1)OC13CCC1NCC23
InChIKey: CRXFCGUGNWJSEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68