lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(F)(F)F)nc2ccc(COc3ccc(OCc4ccc(F)cc4)c(/C=C(\C)C(=O)O)c3)cc12
InChIKey: HECBAXPEZRJUPQ-GZTJUZNOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 541.5, ALogP 7.05, HBA 5, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c(OC)c1
InChIKey: OTISNUOPOAIOMC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.48, ALogP 5.01, HBA 4, HBD 3, PSA 88.27, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccccc1F
InChIKey: QEEPXSHOUBCRGQ-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of Bcl-3 in human MDA-MB-231 cells assessed as reduction in NF-kappaB signalling incubated for 24 hrs by NF-kappaB promoter dependent luciferase reporter gene assay
Measurement: IC50 = 45.43 nM (pChEMBL 7.340000152587891)
Descriptors: MW 371.41, ALogP 2.14, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1Cl
InChIKey: CCXNTMJMYGEONJ-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 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 487, ALogP 5.12, HBA 7, HBD 0, PSA 68.54, QED 0.51
Compound (SMILES): CC(C)CCN(C)C(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: GYJKYLHRBAZHTI-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 553.45, ALogP 6.61, HBA 4, HBD 3, PSA 115.39, QED 0.23
Compound (SMILES): NC(=S)c1cccc(-c2cccc3c2ccn3CCO)c1
InChIKey: AMZHNDFUHDSOLI-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 296.4, ALogP 2.93, HBA 3, HBD 2, PSA 51.18, QED 0.73
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC(C)(C)O)cc3)n2C)c(F)c1F
InChIKey: CCQBGGTYRSJRSY-GOSISDBHSA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 538.57, ALogP 2.32, HBA 8, HBD 3, PSA 134.93, QED 0.36
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNC(=O)c4ccccc4)ccc23)c1
InChIKey: VMTFIRILYGZQEE-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 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.57, ALogP 6.22, HBA 3, HBD 2, PSA 60.05, QED 0.29
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-XMHCIUCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(Cl)c1
InChIKey: SMMRGAMZHYBNAC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 216.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.87, ALogP 5.65, HBA 2, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): O=c1[nH]c2sc3c(c2c2ncnn12)CCCC3
InChIKey: IEVOEQRSDNJRCG-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 246.29, ALogP 1.51, HBA 5, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC(F)(F)F
InChIKey: TYXNXDGXXLIIGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 476.33, ALogP 4.37, HBA 7, HBD 1, PSA 87.5, QED 0.51
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N(C)C)cc2)o1
InChIKey: RTYCQDBBCMTUFF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.43, ALogP 3.55, HBA 5, HBD 2, PSA 94.22, QED 0.69
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nnc4c3CCNC4)ccc2Br)C1
InChIKey: AXLVCONFUPWEOK-LBPRGKRZSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.39, ALogP 1.36, HBA 7, HBD 2, PSA 109.22, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(C1=CCN(C)CC1)cn2S(=O)(=O)c1ccc2cccnc2c1
InChIKey: PDEQDXLELCXPRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.53, ALogP 4.15, HBA 6, HBD 0, PSA 64.43, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Nc4cc[nH]n4)cc32)CC1
InChIKey: GITMCOKERSELKJ-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 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.7, ALogP 3.58, HBA 6, HBD 4, PSA 138.14, QED 0.26
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2ccc3c(c2)OCO3)CC1
InChIKey: DPYPAWPQWZCYAC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.9, ALogP 4.07, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: ZJADGDSNGFOTFX-DKIIUIKKSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 689.84, ALogP 3.36, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C
InChIKey: YNOSPCCUIVJJDQ-QORCZRPOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.75, ALogP -0.96, HBA 7, HBD 10, PSA 265.86, QED 0.05
Compound (SMILES): CN(C)c1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIKey: NXOJKDRMXQJKNN-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 315.37, ALogP 4.68, HBA 3, HBD 0, PSA 33.45, QED 0.5
Compound (SMILES): Cc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: PKNARXWREUKPBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.4, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCc1ccccc1Nc1nc(-c2nccs2)cs1
InChIKey: FMLMIEMOPQJALA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.41, ALogP 4.57, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3cnccc3c2)c1
InChIKey: ZLKAQEXANYDPOG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: WNWGNEFBMPLDGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 549.46, ALogP 5.39, HBA 4, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): O=C(Oc1cncc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(F)cc2)CC1
InChIKey: ALMIDARBHYVQMU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 433.51, ALogP 2.83, HBA 6, HBD 0, PSA 79.81, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@@H]2CO[C@@H]3OCCC[C@@H]32)cc1
InChIKey: HFTRJIHLZBXXJY-BOKFPMFRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorometric assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 634.84, ALogP 4.56, HBA 8, HBD 2, PSA 123.63, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4cccc(S(C)(=O)=O)c4)n3n2)c1
InChIKey: IDQAYHZHZILNNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 427.51, ALogP 2.87, HBA 7, HBD 0, PSA 98.47, QED 0.5
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1cc(F)c(F)c(F)c1
InChIKey: ZKCNNKVGTATBIU-KNRWUDCBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 531.66, ALogP 7.86, HBA 4, HBD 0, PSA 47.89, QED 0.16
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: GCRUJJZDHHVZTG-FIVAAQFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase-1 (unknown origin) using pBR 322 DNA as substrate
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): CN(c1cc(C(F)(F)F)nc(OCCC(=O)O)n1)c1cccc2c1CCC2
InChIKey: YMSJOQCCWIPKGF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.35, ALogP 3.61, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2ccccc2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: OPKNJJRVXBZKOW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 600.19, ALogP 6.18, HBA 7, HBD 3, PSA 101.38, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ncc(-c4ccccc4)o3)n2)cc1
InChIKey: FFAHJLYXBNJYCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3nncn3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: GOBGMHFPLDKHRK-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GAL4-fused RORgammat LBD (247 to 497 residues) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity incubated for 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 475.6, ALogP 3.22, HBA 7, HBD 1, PSA 95.73, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(CC2(COc3cccnc3)CCCNC2)cc1
InChIKey: YNCMUJYZOUDEPS-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 11.92 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CC(C)CC(c1ccc(C(=O)NCCC(=O)O)nc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc21
InChIKey: KHUNISZLEGDLDZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 558.99, ALogP 6.61, HBA 5, HBD 2, PSA 97.11, QED 0.24
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: ZDJMBFAIJNNBLM-QPKRECCPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1630.9
Compound (SMILES): CC(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIKey: WMUQBSDUEWKZCL-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 466.59, ALogP 5.89, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cncc(C(F)(F)F)c4)cn3)CC2)n1
InChIKey: FJAWWZNWGTUYQA-SWLSCSKDSA-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.42, ALogP 3.86, HBA 8, HBD 1, PSA 98.06, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(C(c2cccc(F)c2)N2CCOCC2)cc(C(C)(C)C)c1O
InChIKey: ZGXVNDMWNIOZKE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.55, ALogP 5.55, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c(C)c3)c(NC(=O)CC(C)(C)C)nn2c1
InChIKey: XJZWXAGLLCHRFA-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 354.43, ALogP 4.53, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): CCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIKey: MVBJZEXEUAHMFY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 78.14 nM (pChEMBL 7.110000133514404)
Descriptors: MW 397.52, ALogP 4.27, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cncc(N)c4)cc3s1)CCNC2
InChIKey: FHTRIRAVPGYEKQ-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 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 508.67, ALogP 3.88, HBA 9, HBD 4, PSA 114.19, QED 0.25
Compound (SMILES): C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: RKCSJJATGAWCBK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.53, ALogP 4.79, HBA 5, HBD 2, PSA 71.84, QED 0.44
Compound (SMILES): CCN(C)CCCC(C)Nc1cc(-c2ccccc2)nc2cc(OC)ccc12
InChIKey: KYOJRCULYWQRQV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli BL21 (DE3) using DCPIP as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.53, ALogP 5.44, HBA 4, HBD 1, PSA 37.39, QED 0.54
Compound (SMILES): O=C1/C(=C\C=C\c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: YIUMXULORVBWLL-WXWAHJOQSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Sus scrofa
UniProt: P20192
Assay: Inhibition of pig FLAG3-tagged DGKalpha expressed in African green monkey COS7 cells using 1,2-dioleoyl-sn-glycerol as substrate measured after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.48, ALogP 2.93, HBA 6, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: SFQMDVJNIAAAJA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.43, ALogP 3.79, HBA 4, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): COc1ccc(-c2c(Nc3cnc(N)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: XVDHELYURMAEGN-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 501.55, ALogP 5.15, HBA 8, HBD 3, PSA 123.22, QED 0.29
Compound (SMILES): Cc1nc(-c2nc3cnccn3c2NCc2ccc(C#N)cc2)c[nH]1
InChIKey: CTBJPPBOOAVSIB-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 54840 nM (pChEMBL 4.260000228881836)
Descriptors: MW 329.37, ALogP 2.91, HBA 6, HBD 2, PSA 94.69, QED 0.6
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2cccc(C(=O)O)c2)c2ccccc12
InChIKey: VYJNQWGNWWUIMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 511.57, ALogP 6.53, HBA 5, HBD 2, PSA 105.95, QED 0.3
Compound (SMILES): CCCCCc1c(C)nc2nc(SCc3ccc(Cl)cc3)nn2c1Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: NCUJXNTVSAAUNF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.18, ALogP 6.61, HBA 8, HBD 1, PSA 61.59, QED 0.18
Compound (SMILES): CCCN(CCCCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
InChIKey: PXPHOMJZPNVWMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 403.59, ALogP 4.42, HBA 6, HBD 2, PSA 71.61, QED 0.57
Compound (SMILES): CCC(C(=O)OC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: DVDBEUGOXKMVPU-JGHKVMFLSA-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 = 5527 nM (pChEMBL 5.260000228881836)
Descriptors: MW 491.01, ALogP 4.36, HBA 6, HBD 1, PSA 94.47, QED 0.5
Compound (SMILES): Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2ccccc2)n1
InChIKey: WQLQDJDDBITRRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 12.77 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.87, ALogP 4.36, HBA 5, HBD 2, PSA 87.05, QED 0.6
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(C#N)cc3)c2)cc1
InChIKey: YUVLZPSSXDFUHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human full length MAP4K4(1-1239)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.43, ALogP 4.01, HBA 4, HBD 2, PSA 91.8, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1F
InChIKey: CYAAJEPOZNKZEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.31, ALogP 4.03, HBA 8, HBD 0, PSA 88.09, QED 0.45
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)CCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c3cc(CNc4nnc(N)s4)ccc23)c1
InChIKey: RLLSBNILXHHDHW-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 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 885.02, ALogP 2.55, HBA 15, HBD 5, PSA 254.04, QED 0.08
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCNC(C)=O)cc21
InChIKey: QCBJHBUWDOTQFN-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 456.55, ALogP 3.21, HBA 5, HBD 3, PSA 96.25, QED 0.35
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CNCP(=O)(O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: XNYLAILLMYSRLL-OHIDFYLOSA-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 596.62, ALogP 3.2, HBA 8, HBD 6, PSA 190.67, QED 0.04
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCC2
InChIKey: KTZCJCXTRKVNRN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.36, ALogP 2.07, HBA 6, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.OCC(CNCCOc1ccccc1)OC(c1ccccc1)c1ccccc1
InChIKey: ZIWZBZHKJGFBBS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.48, ALogP 3.82, HBA 4, HBD 2, PSA 50.72, QED 0.5
Compound (SMILES): CS(=O)(=O)O.NCc1cc(Oc2cccc3c2CCC(=O)N3)ncn1
InChIKey: KIFABPXRBMTDJX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 270.29, ALogP 1.61, HBA 5, HBD 2, PSA 90.13, QED 0.88
Compound (SMILES): Fc1cc(-c2ccc3ccncc3n2)ccn1
InChIKey: MCIRSVXTCLMZIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human full length MAP4K4(1-1239)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated for 30 mins followed by substrate addition and measured after 120 mins by ADP-Glo Reagent based method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.23, ALogP 2.83, HBA 3, HBD 0, PSA 38.67, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: YLQXKYBSAVLPQY-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 292.32, ALogP 2.42, HBA 5, HBD 2, PSA 97.16, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(C2CC2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AROYKTRUJZBZNT-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 393.45, ALogP 0.97, HBA 7, HBD 1, PSA 91.53, QED 0.72
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1
InChIKey: WVWFJWJYLUTFRG-QLMCDVMBSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK using poly[Glu:Tyr] (4:1) substrate in presence of 10 mM ATP and [gamma33P]-ATP
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1010.17
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4cncnc4)s3)nc(C)n2)CC1.Cl
InChIKey: RQMFGOKECSDXFT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.5, ALogP 2.58, HBA 9, HBD 1, PSA 82.96, QED 0.72
Compound (SMILES): Cl.NCc1cc(-n2ncc3c(CO)cccc32)ncn1
InChIKey: DPEUSFMDBHDEEF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 255.28, ALogP 0.77, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1
InChIKey: UJIAUZYNODIQTQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 5.44, HBA 5, HBD 0, PSA 65.16, QED 0.35
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(C)(=O)=O)cc21
InChIKey: QQRPSNMNDNTIEP-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 392.48, ALogP 3.26, HBA 5, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccccc2F)c1
InChIKey: JQDDPIXPQUVWPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1cc2c(Nc3cccc(Cl)c3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: OUXJQEJXEXYDCX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 506.99, ALogP 6.45, HBA 7, HBD 1, PSA 89.76, QED 0.14
Compound (SMILES): C=CCN1C(=O)[C@@H](C)N(C2CCCC2)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3OC)ccc21
InChIKey: DNASUYFHLSMUQX-LJQANCHMSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 519.65, ALogP 4.1, HBA 7, HBD 2, PSA 98.24, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn(-c3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)nn2)cn1
InChIKey: SGQNPGOMCUVYPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.86, ALogP 3.04, HBA 8, HBD 2, PSA 128.68, QED 0.47
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3s1)CCNC2
InChIKey: YKWUYTUNQMNCKY-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 563.75, ALogP 4.6, HBA 8, HBD 3, PSA 95.59, QED 0.24
Compound (SMILES): O=C(O)c1cccc(-c2nnn(Cc3ccc(C(=O)NO)cc3)n2)c1
InChIKey: GQPAXWRYFWUOFN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.31, ALogP 1.21, HBA 7, HBD 3, PSA 130.23, QED 0.47
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccc(Cl)cc3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: JUWNGVAVNFXMQP-XYWHTSSQSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 535.11, ALogP 4.08, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1cccc(-c2cccnc2)c1)C1CCCC1
InChIKey: XDRDIPJSBLLXSF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.56, ALogP 5.99, HBA 3, HBD 2, PSA 79.29, QED 0.45
Compound (SMILES): COc1ccc(COc2ccc3c(=O)cc(CN)oc3c2)cc1.Cl
InChIKey: PFAOJMJPFPZETP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 311.34, ALogP 2.84, HBA 5, HBD 1, PSA 74.69, QED 0.78
Compound (SMILES): COC(=O)CCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: AXXKCBDWCAVFHM-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 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 472.97, ALogP 3.75, HBA 8, HBD 0, PSA 68.54, QED 0.46
Compound (SMILES): O=C(CCN[C@H]1CC[C@H](O)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: YVVHYQWLEBOIOD-STQMWFEESA-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 443.6, ALogP 2.9, HBA 8, HBD 4, PSA 99.17, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SHPKBAUZNDQYKM-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.54, ALogP 0.8, HBA 8, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): Cn1ccnc1SCc1ccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1
InChIKey: IUTIXPPFBKSNGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 416.51, ALogP 3.78, HBA 8, HBD 1, PSA 81.13, QED 0.48
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCCc1ccccc1)NC1CC1
InChIKey: INGKYJLJBNXEDF-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of N-terminal biotinylated-BRC4 from recombinant human Rad51 expressed in Escherichia coli by ELISA
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 479.63, ALogP 3.71, HBA 8, HBD 1, PSA 81.81, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(=O)n(Cc3cnc(Cl)s3)c3sc4c(c23)CCC(C(C)(C)C)C4)cc1
InChIKey: RUMROKYLADGNQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 K5,8,12,16Ac peptide binding to GST-tagged BRD4 bromodomain1 (unknown origin) measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 500.09, ALogP 6.44, HBA 7, HBD 0, PSA 57.01, QED 0.32
Compound (SMILES): Cl.NCc1cc(NCc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIKey: QGFRPRBJGZDVCN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 400.4, ALogP 4.42, HBA 4, HBD 3, PSA 80.04, QED 0.57
Compound (SMILES): O=C1CN(c2nccc3ccccc23)CCN1CCCNc1cc(=O)oc2ccccc12
InChIKey: YTDKGEYCTSUSHX-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 428.49, ALogP 3.49, HBA 6, HBD 1, PSA 78.68, QED 0.37
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)c2ncco2)cc1OC
InChIKey: FTSRXEZXCZIDHI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.42, ALogP 3.13, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/C(F)F)C2)c1N
InChIKey: KSNRPWDSUMXQLE-ZNFPLGDCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 517.48, ALogP 4.29, HBA 6, HBD 2, PSA 116.47, QED 0.36
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCOCC4)cc3n2)cc1Cl
InChIKey: ZFMAMSFASIPANA-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 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 370.84, ALogP 4.48, HBA 5, HBD 0, PSA 44.99, QED 0.68
Compound (SMILES): Cc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccc(F)cc34)C2)c(=O)n2ccccc12
InChIKey: FRVMIOPAPDQYQV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 524.64, ALogP 5.72, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCC(F)(F)C(CO)C4)ncc3Cl)ccc21
InChIKey: AXXSGZFGJNDDCH-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.97, ALogP 3.14, HBA 9, HBD 3, PSA 108.44, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cn(CC(=O)N(C)C)nn2)[C@H]1NC(C)=O
InChIKey: BFHRGCCWYLMUMW-NLWGTHIKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.54, ALogP 0.32, HBA 8, HBD 3, PSA 138.68, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C/C=C\C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YSFKNPRFMZPTER-NQLVXESNSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1704.02