lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12
InChIKey: NVTINYQXFHNHIJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length N-terminal GST/His6-tagged CDK9 (M1 to F372 residues)/N-terminal His6-tagged CyclinT1 (M1 to K726 residues) expressed in Sf9 insect cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccncc1
InChIKey: GPOGQKDGSULXOE-HNQUOIGGSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: LWNZEHWQIHUHGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 227.31, ALogP 2.07, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): C[C@@H]1SC(c2cc3ccccc3cc2O)=N[C@H]1CO
InChIKey: OHKDLICNPQPHJS-ZANVPECISA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-GR65630 from human 5-HT3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 273.36, ALogP 2.79, HBA 4, HBD 2, PSA 52.82, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: NMKUHNALTSCROZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.41, ALogP 4.44, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: BBOCDUNYRYILGP-LJLRIERRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 511.02, ALogP 5.11, HBA 6, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1)C(F)(F)F
InChIKey: CXIIKZDPYZUXDM-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.47, ALogP 3.9, HBA 6, HBD 0, PSA 81.5, QED 0.5
Compound (SMILES): CCN(CC)CC.NC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: JKXKFAHARWNNMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.39, ALogP 4.42, HBA 5, HBD 2, PSA 111.1, QED 0.47
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: MYUFPZANAUANOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase F227L/V106A double mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 8360 nM (pChEMBL 5.078000068664551)
Descriptors: MW 509.61, ALogP 4.41, HBA 8, HBD 1, PSA 107.36, QED 0.29
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(Cl)s3)cc21
InChIKey: QRWURIWWBKIGEH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.82, ALogP 3.51, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccccc4)nc3C2)c1
InChIKey: YDEWBMPAQSXMRD-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.53, ALogP 4.54, HBA 6, HBD 0, PSA 81.5, QED 0.49
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: UYWDDAKIGJTMMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild-type human partial length MET (D1010 to S1367 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.58, ALogP 2.63, HBA 10, HBD 2, PSA 101.61, QED 0.37
Compound (SMILES): Oc1ccccc1C1=N[C@@H]2CCC[C@@H]2S1
InChIKey: NPXMBXRWSICWRV-KOLCDFICSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-GR65630 from human 5-HT3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.31, ALogP 2.81, HBA 3, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(OC(F)(F)F)cc3)cc2[nH]1)C(C)C
InChIKey: CSEJJKLTDIYEFX-CTSHUCBISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 916.02, ALogP 8.51, HBA 10, HBD 4, PSA 187.11, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: QTCZENNLHAHFPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.36, HBA 6, HBD 0, PSA 81.5, QED 0.57
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: CEBMEQPREMCWOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 480.45, ALogP 3.56, HBA 8, HBD 2, PSA 96.78, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)c(Cl)cc1Cl
InChIKey: VMDQSCJPYHQIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 334.18, ALogP 1.72, HBA 5, HBD 1, PSA 95.05, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: AILPFKRKNZNLQA-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 352.4, ALogP 1.13, HBA 6, HBD 1, PSA 107.67, QED 0.87
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: KFHMOTKSCQJKEO-OZNWQLNKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 912.06, ALogP -2.16, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C(CCc1csc(/C=C/c2c[nH]c3ccccc23)n1)NO
InChIKey: FAORCUBDDMWGOB-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 116.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 313.38, ALogP 3.23, HBA 4, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2cccc(Cl)c2)c1
InChIKey: KTDITGVVSKROQF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.86, ALogP 3.63, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCN3Cc3ccccc3)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: WIPJMLWIHWLVNJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.59, ALogP 3.36, HBA 7, HBD 1, PSA 87.12, QED 0.49
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: NKBZPLGOOUCKMP-GVUKDKGQSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 651.07, ALogP 2.8, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): O=C(c1ccc(Cl)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21
InChIKey: SWELKAFNCCOURT-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 36090 nM (pChEMBL 4.440000057220459)
Descriptors: MW 492.94, ALogP 7.04, HBA 5, HBD 0, PSA 52.71, QED 0.27
Compound (SMILES): CN(C)C1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C1
InChIKey: FOHBSYXUZSPLPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 514.55, ALogP 4.08, HBA 7, HBD 0, PSA 74.69, QED 0.51
Compound (SMILES): O=c1[nH]c(CNC2CCCCC2)c(I)c(=O)[nH]1
InChIKey: KIHCCUSNYDCZRO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 349.17, ALogP 1.09, HBA 3, HBD 3, PSA 77.75, QED 0.72
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2cc(F)ccc2F)C2CCCC2)n1
InChIKey: UDDBAZSRXNUKAI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.43, ALogP 2.81, HBA 7, HBD 0, PSA 78.17, QED 0.76
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIKey: NIRDSHOPENLVOU-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 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.45, ALogP 3.98, HBA 7, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Br)cc2)cc1)NO
InChIKey: IKVGYSSTVXNKDM-VGOFMYFVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 10.31 nM (pChEMBL 7.989999771118164)
Descriptors: MW 547.41, ALogP 4.43, HBA 4, HBD 5, PSA 123.32, QED 0.13
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccc(F)cc1
InChIKey: BHRPGZNLQLPUOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of equine serum BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 284.12, ALogP 4.38, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AHDAGHCWYONEID-QNSQRMHMSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 719.85, ALogP -0.76, HBA 9, HBD 9, PSA 272.55, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: LSLBJTSQEHYMBD-NLDMYWBISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2544.97
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: UJRWBPZJDAAJFP-FRKNBJOUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2326.78
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl
InChIKey: WAMTXNWCVRQVAB-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 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 532.05, ALogP 3.49, HBA 10, HBD 2, PSA 119.48, QED 0.47
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCOCC1
InChIKey: GAZCOMNGUPVQQV-XFEDHCIASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 878.98, ALogP 5.55, HBA 12, HBD 4, PSA 211.56, QED 0.15
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cccc4[nH]ccc34)c(O)cc2Br)C1=O
InChIKey: STTCAXGJSBVFDP-LSCVHKIXSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.32, ALogP 4.88, HBA 5, HBD 2, PSA 82.63, QED 0.54
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)c1
InChIKey: CEBLKRFUASWWLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 443.59, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COC1(c2ncc(F)cc2OC(F)F)C=C(C#N)C(=O)C(C)(C)C1
InChIKey: SBUONPYJIJURMT-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.3, ALogP 3.11, HBA 5, HBD 0, PSA 72.21, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccs1
InChIKey: KTVQVSAMJMCKHX-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N)cc3n2)cc1Cl.Cl
InChIKey: AWUYETVCPYCJSL-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 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 303.75, ALogP 3.25, HBA 5, HBD 1, PSA 61.78, QED 0.81
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(CC3CCOCC3)nn12
InChIKey: QZSVDNRYYHMCRY-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.91, ALogP 4.89, HBA 6, HBD 1, PSA 102.53, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N(C)C2CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FILSCQRSSFLQMS-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 449.52, ALogP 1.38, HBA 7, HBD 1, PSA 108.6, QED 0.65
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](C)N)C(C)(C)C
InChIKey: FQBJREKJKHFABU-ABJLESROSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 775.95, ALogP 4.11, HBA 11, HBD 5, PSA 203.31, QED 0.08
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccc(Br)cc3)nn2)cc1
InChIKey: AQWUYXBCEWJPSQ-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.38, ALogP 4.1, HBA 7, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): CCCn1nc(C(C)(C)C)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: IUANAOOYXSYVNH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 438.58, ALogP 6.09, HBA 7, HBD 1, PSA 60.56, QED 0.4
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNC(C)(C)C)c2-c2nc3ccccc3s2)C1
InChIKey: ZHIKNLUMINVFOU-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 456.68, ALogP 5.51, HBA 6, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccc1
InChIKey: MJMOCBPSVCEKPI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 483.51, ALogP 3.27, HBA 8, HBD 3, PSA 141.05, QED 0.39
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(F)cc1
InChIKey: WNMUEXWXSFKSAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 419.46, ALogP 3.47, HBA 8, HBD 3, PSA 107.78, QED 0.56
Compound (SMILES): COc1ccc(F)cc1CN1CCN(c2ncc(C#N)cc2NC(=O)c2cn(C)nc2OC)CC1
InChIKey: LMMWJJDLPFESDI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 479.52, ALogP 2.42, HBA 9, HBD 1, PSA 108.54, QED 0.55
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@]3(C)CCCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: VSIAVHXUYVVNIW-CKUXDGONSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 315.4, ALogP 2.28, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCc2ccccc21
InChIKey: XZNPXNGGADWRKR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.16, ALogP 3.9, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: PEMDUUPRWVAMBW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 323.78, ALogP 3.97, HBA 3, HBD 2, PSA 68.68, QED 0.77
Compound (SMILES): C=C1CC[C@@H](O)[C@]23CC[C@](O)(O2)[C@@]24C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]4[C@@H]13
InChIKey: BNJUYPZDFJSNCX-MNWGYRPNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins followed by substrate addition and measured every 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.55, ALogP 2.92, HBA 4, HBD 3, PSA 78.79, QED 0.62
Compound (SMILES): NC(=S)c1cccc(-c2cc(CCC(F)F)c3[nH]ccc3c2)c1
InChIKey: BSPNKXSRHOGPEH-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 330.4, ALogP 4.67, HBA 1, HBD 2, PSA 41.81, QED 0.67
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(S(C)(=O)=O)ccc3s1)CCNC2
InChIKey: YKKXYGMQSHYVQZ-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 478.67, ALogP 3.4, HBA 8, HBD 3, PSA 100.19, QED 0.48
Compound (SMILES): O=C(O)[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@@H]1O
InChIKey: GZMOOCYTZMPTMH-BMIGLBTASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.82, ALogP 3.81, HBA 6, HBD 2, PSA 95.66, QED 0.55
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(F)(F)F
InChIKey: LKIVYRDLBPCISY-QUFBTCJSSA-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 (121 to 721 amino acids) expressed in CHO-E1a 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 834.8, ALogP 5.04, HBA 11, HBD 5, PSA 240.11, QED 0.04
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)cc3nc2Nc2ccc(NC(=O)CN3CCN(C)CC3)cc2)cc1
InChIKey: TXUGJFWPQZBFCE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in Spodoptera frugiperda insect cells measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 511.63, ALogP 4.85, HBA 7, HBD 2, PSA 78.96, QED 0.35
Compound (SMILES): CCCc1nc(C)c2c(C)nc3scnc3n12
InChIKey: AJAZAZULCQZVTJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human full-length PDE4D2 expressed in Sf9 insect cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 246.34, ALogP 2.91, HBA 5, HBD 0, PSA 43.08, QED 0.7
Compound (SMILES): CC(C)NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: PHWDNBKAJUZFBB-DVNJHFJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 426.51, ALogP 1.9, HBA 6, HBD 4, PSA 102.26, QED 0.59
Compound (SMILES): O=C(C/C=C/CC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: RASPHMZISLFWFJ-OWOJBTEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 2446 nM (pChEMBL 5.610000133514404)
Descriptors: MW 406.01
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOC[C@@H](O)C2)c1
InChIKey: CHNIIKPXQZWJGE-ZDUSSCGKSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.86, ALogP 2.25, HBA 5, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)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](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XXESCHVLHNPGOB-ARRFEGODSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2399.83
Compound (SMILES): Cc1ccc(-c2csc(Cn3nc(NS(=O)(=O)c4cccs4)c4ccccc4c3=O)n2)cc1
InChIKey: GDFFNHXELCQKJZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spectroscopy
Measurement: Kd = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 494.62, ALogP 4.74, HBA 8, HBD 1, PSA 93.95, QED 0.37
Compound (SMILES): Cc1ccc(-c2csc(Cn3nc(Cc4nccs4)c4ccccc4c3=O)n2)cc1
InChIKey: MKGUMJNIORKTJB-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.56, ALogP 4.92, HBA 7, HBD 0, PSA 60.67, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: VUPRFOSDMCDPSK-DCDCRCPPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 12.54 nM (pChEMBL 7.900000095367432)
Descriptors: MW 2416.82
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2nc(F)nc3[nH]cnc23)n1Cc1ccccc1
InChIKey: MFPXQSMMOZMYJR-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate after 2 hrs by ADP-Glo assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.46, ALogP 3.73, HBA 7, HBD 1, PSA 92.59, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1csc(-c2ccccc2)c1
InChIKey: QBAIWNFMSBLJKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 328.82, ALogP 5.71, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): O=C(CCn1ccnn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: VDZHMSHLGBVDFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.91, ALogP 2.2, HBA 8, HBD 2, PSA 122.35, QED 0.52
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIKey: MYDOILJRZNGJLE-DUXPYHPUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 444.56, ALogP 3.88, HBA 5, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): O=C(CCCC/C=C/c1ccc(OCc2ccccc2)cc1)N1CCCC1
InChIKey: CREDVHFXIBRNIV-ONNFQVAWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.5, ALogP 5.46, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1cccc(Sc2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)c1
InChIKey: PTFNAVCVYOASHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using RLIK(Ac)AMC as substrate assessed as reduction in deacetylase activity after 2 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.55, ALogP 4.98, HBA 6, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(Br)c5)c4F)nn3)cc12
InChIKey: XBRQXNKVCFFZSD-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 = 272.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 562.36, ALogP 4.06, HBA 8, HBD 2, PSA 127.68, QED 0.32
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCN3CCOCC3)c2-c2nc3ccccc3s2)C1
InChIKey: CYWFFMXMTFAIJH-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 470.66, ALogP 4.45, HBA 7, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIKey: GCGCXCUBNSDITO-QGZVFWFLSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.61, ALogP 2.78, HBA 8, HBD 2, PSA 107.47, QED 0.63
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3ccccc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: FWKRCZKMCJOFNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human full length recombinant His-tagged ABL1 expressed in baculovirus infected Sf9 insect cells using tyrosine 2 peptide as substrate preincubated for 1 hr measured after 2 hrs in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.59, ALogP 5.27, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnsc2)cc1)c1ccccc1
InChIKey: KDRIESCBKCNMNA-NVKJLCBYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.56, ALogP 7.28, HBA 3, HBD 1, PSA 50.19, QED 0.24
Compound (SMILES): COc1cc(-c2cc(-c3cc(C)c(O)c(C)c3)cnc2N)ccc1O
InChIKey: LCAZEHDGRWQJHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.39, ALogP 4.03, HBA 5, HBD 3, PSA 88.6, QED 0.67
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3c(F)cccc3C(F)(F)F)OCC4)cc12
InChIKey: AOISQQKLSIPOKV-NRFANRHFSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 456.4, ALogP 5.19, HBA 5, HBD 1, PSA 75.86, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccnc(OC3CCOCC3)c12
InChIKey: UDVBLDPEYISFRN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by cell based assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 233.27, ALogP 1.82, HBA 4, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): Cc1cccc(C#C/C=C2\CCN(C(=O)c3ccco3)C2)n1
InChIKey: FDPGHEVSEKMCDQ-GIDUJCDVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.34, ALogP 2.81, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=O)OC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: BOPHDAOHEHIAES-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 584.72, ALogP 6.19, HBA 8, HBD 1, PSA 120.08, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: RYKRDOLFONRYHQ-SOAOPDLZSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2260.61
Compound (SMILES): Cc1cccnc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIKey: PFCRPZLPCGDRNZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.8, ALogP 1.45, HBA 5, HBD 1, PSA 65.12, QED 0.93
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3cc(CN(C)C)nn3)ccc2Br)C1
InChIKey: DGTDXONZRQOLRR-ZDUSSCGKSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 485.41, ALogP 1.77, HBA 7, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3noc(CC(C)C)n3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: YIXCDPAKHCCZLS-NTISSMGPSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.98, ALogP 5.74, HBA 7, HBD 2, PSA 131.35, QED 0.34
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(N)C2
InChIKey: KBBAPXTZBPSXLZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.48, ALogP 3.8, HBA 5, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): C[C@H](CNC(=O)c1sc2ncc(F)cc2c1N)c1cc(F)c(N2CC3CCC(C2)N3)cc1F
InChIKey: VJOCGQNHTIPWPR-LMWSTFAQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.54, ALogP 3.77, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): C#CC(=O)N(c1ccc(OC)cc1OC)C(C(=O)NCC(=O)OCC)c1cccs1
InChIKey: AHOOZADJPNUFOQ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 430.48, ALogP 2.15, HBA 7, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: WNBYEEZWEBAPPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.4, ALogP 3.81, HBA 8, HBD 2, PSA 106.97, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: WSQKHXZSFHRPGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.7, ALogP 7.36, HBA 9, HBD 0, PSA 109.59, QED 0.08