lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCCNC(=O)COc2ccc(CC(=O)O)cc2)c1
InChIKey: RRIXASOOURNNQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-DBD fused human PPARdelta (147 to 441 residues) expressed in HEK293T cells by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.38, ALogP 2.2, HBA 4, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(O)c1
InChIKey: VGHHZKOWHGQLCN-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 349.23, ALogP 4.68, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): Cc1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(=O)c2ccccc2)n1
InChIKey: QEIKKGBCLFKLKW-JYJNAYRXSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 441.51, ALogP 1.46, HBA 6, HBD 2, PSA 111.71, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1CCC[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1
InChIKey: QNXQSFGSRNYTGG-MSOLQXFVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.39, ALogP 3.07, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): COc1cc(C[C@H]2CN3C(=O)/C(=C/c4ccccc4)[C@H](c4cc(OC)c5c(c4)OCO5)[C@H]3CN2C(C)=O)cc2c1OCO2
InChIKey: LHSUMYDJXGUUCA-UZXXXJBNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.63, ALogP 4.01, HBA 8, HBD 0, PSA 96, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.OCCCCC#Cc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: WXRBGKJLJSTSIW-NOYXXFKXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 286.37, ALogP 1.72, HBA 4, HBD 2, PSA 54.38, QED 0.62
Compound (SMILES): COc1cc2cnsc2s1
InChIKey: FQHSOLRPCSGPAQ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of fluorescently labeled PKI phi(0)Leu NES binding to human CRM1 expressed in Escherichia coli BL21 (DE3) by fluorescence polarization competition binding assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 171.25, ALogP 2.37, HBA 4, HBD 0, PSA 22.12, QED 0.66
Compound (SMILES): CC1(C)OCCn2c1nc(-c1nc(Cl)c(Cc3ccc(F)cc3)[nH]1)c(O)c2=O
InChIKey: CRJDWPSTMYJGMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 404.83, ALogP 2.99, HBA 6, HBD 2, PSA 93.03, QED 0.7
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1ccc(NC(C)=O)cc1-3
InChIKey: OBTDOTZFQHKBDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.44, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1cc(/C=C2\Oc3cc4occc4c(OC)c3C2=O)ccc1OCC(=O)Nc1ccccc1
InChIKey: ZFJLPIJNZJYZGU-QRVIBDJDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.47, ALogP 5.08, HBA 7, HBD 1, PSA 96.23, QED 0.38
Compound (SMILES): Cc1ncn(CC(F)F)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(Cl)c2)C1
InChIKey: FDPGQWXESCZDHF-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 438.91, ALogP 4.38, HBA 4, HBD 1, PSA 67.23, QED 0.73
Compound (SMILES): CCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)cc1-c1c(OC)cccc1OC
InChIKey: SRBJMCFCCIYEJA-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.6, ALogP 4.91, HBA 6, HBD 2, PSA 102.68, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(F)F)nc3)c12
InChIKey: VCOWTHMNFNRFSD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 489.48, ALogP 3.82, HBA 8, HBD 1, PSA 98.48, QED 0.44
Compound (SMILES): CCC(=O)CCCCCC(Oc1ccc2ccccc2c1)c1ncc(Cc2ccccc2)[nH]1
InChIKey: QAGAFOZDNIQYCO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 440.59, ALogP 7.2, HBA 3, HBD 1, PSA 54.98, QED 0.24
Compound (SMILES): CC(C)C[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: IVBMJLOQMQSDLL-NYULUDCUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 495.67, ALogP 3.12, HBA 6, HBD 4, PSA 120.58, QED 0.45
Compound (SMILES): COCCN1CCN(Cc2cc(S(N)(=O)=O)ccc2Oc2ccc(F)c(Cl)c2)CC1
InChIKey: LBFCIWIVQRBUBQ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.96, ALogP 2.68, HBA 6, HBD 1, PSA 85.1, QED 0.66
Compound (SMILES): COc1cc(NC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1CCN(C(C)=O)CC1
InChIKey: ZLVKRNLBKCHPJG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 40 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.57, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1ccccc1CNc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: RRLQCJAXXYKHSZ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@](C)(O)[C@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: LQUGKKZRMQHZBT-QSUUQULHSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1058.24
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1
InChIKey: PIQPAUJUVOMPJC-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 baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 297.31, ALogP 2.26, HBA 5, HBD 2, PSA 81.78, QED 0.83
Compound (SMILES): Fc1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1
InChIKey: KYEUASGECWTDSZ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 288.32, ALogP 4.81, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): CCN1CCC(N(C)c2nc(N(C)CCC#N)c3sccc3n2)CC1
InChIKey: MLPWBUBDJOKZOR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.52, ALogP 2.96, HBA 7, HBD 0, PSA 59.29, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)N1CCCCC1)c1sc(=O)n(C)c1-2
InChIKey: NMJNVVIXRZORHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 496.03, ALogP 5.07, HBA 6, HBD 0, PSA 63.9, QED 0.51
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(C(F)(F)F)cccc3s2)cc(OC)c1OC
InChIKey: OZAGNFAFPKLYFB-NNZMDNLPSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.62, ALogP 5.66, HBA 7, HBD 1, PSA 72.92, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NO)cc2)cc(C(C)(C)C)c1
InChIKey: ARAJVEZEAQIYLH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 368.48, ALogP 4.65, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): Cn1c(C2(NC(=O)c3ccc(NCC4CCCCC4)nc3)CCC2)nc2ccc(/C=C/C(=O)O)cc21
InChIKey: JHZUBZROFCDPJE-UKTHLTGXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Enzymatic assay with HCV NS5B polymerase D21
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.6, ALogP 4.87, HBA 6, HBD 3, PSA 109.14, QED 0.39
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1Cc1nc2ccccc2[nH]1
InChIKey: XZUVXLDXHDFANZ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 275.36, ALogP 4.25, HBA 1, HBD 2, PSA 44.47, QED 0.56
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: SUJRSHQYQXYHCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 107.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 464.45, ALogP 3.12, HBA 7, HBD 2, PSA 110.77, QED 0.41
Compound (SMILES): N#CN1CC(OCc2ccc(Oc3ccccc3)cc2-c2ccccc2)C1
InChIKey: BIFMPKUNYXQFNL-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 356.43, ALogP 4.83, HBA 4, HBD 0, PSA 45.49, QED 0.59
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCCNCc1ccc3c(c1)N2CCO3
InChIKey: PXSJKOPDOVHLGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.47, ALogP 1.39, HBA 7, HBD 2, PSA 92.79, QED 0.76
Compound (SMILES): CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1
InChIKey: PFLIRYZYQDPALI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 511.63, ALogP 4.61, HBA 7, HBD 4, PSA 116.85, QED 0.25
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1
InChIKey: GPBJZHQBTXHZRQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.46, ALogP 5.32, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1
InChIKey: VSVZAIJDVKEDBW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 475.56, ALogP 5.36, HBA 4, HBD 2, PSA 49.52, QED 0.46
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: JHBIJYMWPXHKPH-WJTLWOGJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 531.64, ALogP 4.23, HBA 9, HBD 2, PSA 101.21, QED 0.26
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3cccc4c3OCO4)ncc(-c3ccccc3)c12
InChIKey: INHGHGYLVJDGSV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.44, ALogP 3.91, HBA 8, HBD 1, PSA 86.98, QED 0.48
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
InChIKey: PNCGVFJZWKHMCL-CVEARBPZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 500.43, ALogP 3.75, HBA 8, HBD 1, PSA 94.1, QED 0.55
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: ILHSEFVQHFQLRM-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 668.68, ALogP 6.94, HBA 8, HBD 2, PSA 135.28, QED 0.2
Compound (SMILES): COc1cc(OC)c2c(C3CCN(C(=O)OC(C)(C)C)CC3)nc3c(OC)cccc3c2c1
InChIKey: IFTPQBHWUQDJRS-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.55, ALogP 5.53, HBA 6, HBD 0, PSA 70.12, QED 0.49
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1ccc(OCCN2CCCCCC2)cc1
InChIKey: AMIOYCZCVZFCLC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate incubated for 45 mins followed by substrate addition and measured for 45 mins by fluorescence based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.63, ALogP 6.09, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(C)cccc3C)CC4)ccc21
InChIKey: LDIPNBFPOYPTFY-VWLOTQADSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 496.61, ALogP 5.18, HBA 5, HBD 1, PSA 88.32, QED 0.4
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(N)cc3)sc2c1
InChIKey: CACZFXNLHCSKAL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 299.36, ALogP 3.14, HBA 5, HBD 2, PSA 77.24, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cc(F)c(F)c(F)c1)OCC1CCNCC1
InChIKey: PXFVYJJBXFKROG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 382.36, ALogP 4.46, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): Cc1cc(Br)c(NC2=NCCN2)c2cc[nH]c12
InChIKey: CVOMHEFHGHEILK-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.17, ALogP 2.61, HBA 3, HBD 3, PSA 52.21, QED 0.76
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3Cl)cc2)o1
InChIKey: NVPJDAFQNOUZBM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 14550 nM (pChEMBL 4.840000152587891)
Descriptors: MW 519.37, ALogP 4.34, HBA 7, HBD 2, PSA 123.42, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2ccc(C34CCNCC3C4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: DPNFGEIZRQGOMX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 504.51, ALogP 5.57, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3c2CCN3)cn1
InChIKey: UETFOWMIAKXOBV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (828-1132 residues) (unknown origin) in presence of ATP by time resolved fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 308.39, ALogP 2.95, HBA 6, HBD 1, PSA 79.42, QED 0.94
Compound (SMILES): CCCNCCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: XGVVPJLQQFNFTE-WSZKGZBVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.76, ALogP 6.34, HBA 3, HBD 3, PSA 52.49, QED 0.31
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(Br)cc1)NO
InChIKey: UXWKZKVESDONED-APWZRJJASA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 492.41, ALogP 3.86, HBA 4, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): O=C(NO)c1cn(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: IXUFDIVOVRWOCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 310.31, ALogP 1.87, HBA 5, HBD 3, PSA 91.56, QED 0.51
Compound (SMILES): CCOC(=O)c1c(O)c2ccncc2[nH]c1=O
InChIKey: BFUDSGXVTFJZFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 234.21, ALogP 0.81, HBA 5, HBD 2, PSA 92.28, QED 0.75
Compound (SMILES): COc1ccc(CCNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: WCMWVOBTIFCSKN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.98, ALogP 3.68, HBA 8, HBD 2, PSA 78.44, QED 0.53
Compound (SMILES): Cc1cn(-c2cc(CCC(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: WAMCWDPKWNPMHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system using FAM-labelled P4 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.6, ALogP 5.96, HBA 7, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): Cn1c(C(F)(F)F)nc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc21
InChIKey: UTEYRHVGCRGHDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 444.24, ALogP 3.91, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): O=C(CSc1ncnc2c(C3CC3)c(Cl)sc12)N1CCn2cnnc2C1
InChIKey: DHMLSFBRADUDIF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 406.92, ALogP 2.95, HBA 8, HBD 0, PSA 76.8, QED 0.49
Compound (SMILES): O=C(C1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1)N1CCOCC1
InChIKey: SRESCQOVSGPTNH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.78, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccccc1-c1cc(Oc2ccccc2)ccc1COC1CN(C#N)C1
InChIKey: AESXPEFWGXSXMN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.45, ALogP 4.84, HBA 5, HBD 0, PSA 54.72, QED 0.54
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CCC(F)(F)C(N)=N1
InChIKey: HMMWZIDNPYYZHM-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 411.36, ALogP 3.18, HBA 6, HBD 2, PSA 102.49, QED 0.74
Compound (SMILES): C#CCSCC(NC(=O)CCCNc1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
InChIKey: XXQBWKZBLPYBAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 557.75, ALogP 5.41, HBA 7, HBD 3, PSA 96.01, QED 0.17
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)[C@H]1C[C@@H]1C#N
InChIKey: LFICXKJWMGNAQX-ZQQUVUGCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.46, ALogP 0.65, HBA 9, HBD 3, PSA 131.99, QED 0.59
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCCN3Cc3ccc(F)cc3)cc2)cc1
InChIKey: QMNNOJRLARIGCN-RUZDIDTESA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.52, ALogP 4.38, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)NC(=O)N2C
InChIKey: XFBRDTMFVAACDR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.39, ALogP 4.21, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): COCCN1CCN(C(=O)c2nc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)cn2C2CCCC2)CC1
InChIKey: OOJJVYVRJMFBEG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 590.93, ALogP 3.32, HBA 8, HBD 2, PSA 117, QED 0.48
Compound (SMILES): O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1
InChIKey: LMBPXYBGEFGQEZ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in bacterial expression system using ZFR-AMC as substrate measured for 30 mins by fluorimetric assay
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.48, ALogP 4.38, HBA 2, HBD 3, PSA 73.99, QED 0.4
Compound (SMILES): CCOC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-c2c1sc(=O)n2C
InChIKey: JXKNPPOKMARFAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.95, ALogP 4.62, HBA 7, HBD 0, PSA 69.89, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cnoc1
InChIKey: IVYLBDIDLMJYKC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: WZQLVEPIBAOOGF-RMMWZPCPSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BET mutant TR-FRET assay (BRD2 BD1)
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.45, ALogP 2.28, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2cnc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1
InChIKey: PKHDHJSKOLMIMB-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(F)cc4)nc3c2)cc1
InChIKey: FFFDRRUNJUPWCI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.46, ALogP 5.3, HBA 4, HBD 1, PSA 63.83, QED 0.41
Compound (SMILES): Cc1cc(C)c(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KSZFASRKOSEUKA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.53, ALogP 6.07, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): CCn1cc(NC(=O)OCc2cccc(Cl)c2Cl)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: VTIQYEUSJHKBGN-FQEVSTJZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.52, ALogP 6.8, HBA 7, HBD 2, PSA 79.62, QED 0.25
Compound (SMILES): O=C(O)[C@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: XTYYFZCQCKEYKG-ZETCQYMHSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.67, ALogP 3.27, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cc1cc(C)c(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SMQVBAGSZVHCJP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CN(C1CCCCC1)C1CCNC(=O)C1
InChIKey: XUHAQJIIISMOCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.32, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(N(CC2CC2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GNYGTGKQCARLNG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.35, ALogP 3.88, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cc1c(C(F)(F)F)oc2ncnc(SCC(=O)O)c12
InChIKey: DHBXVFPHRBRNMC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 292.24, ALogP 2.73, HBA 5, HBD 1, PSA 76.22, QED 0.69
Compound (SMILES): NC1CC1C1=Cc2ccccc2CC1
InChIKey: JJFASEIFAJKUDF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 185.27, ALogP 2.36, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): OCc1cc2c(s1)CCC(NCCCc1ccccc1)CC2
InChIKey: BHQKYFPBMUXBJD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 315.48, ALogP 3.71, HBA 3, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): NCCCN1CCN(Cc2cc(S(N)(=O)=O)ccc2Oc2ccc(F)c(Cl)c2)CC1
InChIKey: GOFVQZZXURHATG-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 456.97, ALogP 2.39, HBA 6, HBD 2, PSA 101.89, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1
InChIKey: OUSROLHKTUOLOF-ZHZULCJRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 after 30 mins
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 363.46, ALogP 3.93, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cnccc21
InChIKey: CIGAJYDXZXNWFE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 376.46, ALogP 3.37, HBA 7, HBD 0, PSA 70.53, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCCOCCOCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)C(=O)N2C
InChIKey: IIPBIAUPRRJSTH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 173.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 903.95, ALogP 3.82, HBA 15, HBD 2, PSA 229.86, QED 0.08
Compound (SMILES): C[C@@H]1NC[C@@H]2[C@H]1C[C@@](N)(C(=O)O)[C@H]2CCCB(O)O
InChIKey: HNDFLCAVHKKXRH-LIJGXYGRSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.14
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)cc1
InChIKey: HIKLUBOHTJRULD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 508.59, ALogP 3.79, HBA 10, HBD 2, PSA 136.06, QED 0.18
Compound (SMILES): COc1cc2c3c(c1O)-c1cc(N)ccc1CC3N(C)CC2
InChIKey: LVGQSPSRQGIUSM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human D5 receptor
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 296.37, ALogP 2.74, HBA 4, HBD 2, PSA 58.72, QED 0.79
Compound (SMILES): CC(C)CNc1nc(-c2ccccc2)cc2c(-c3ccc(C(=O)NC4CC4)cc3)cnn12
InChIKey: ZBVXNQUDUXDUOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.54, ALogP 5.02, HBA 5, HBD 2, PSA 71.32, QED 0.44
Compound (SMILES): Cc1cc(C)c(-c2cccc(N)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: JDUTVKVDOQGKTH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.5, ALogP 5.17, HBA 5, HBD 2, PSA 90.13, QED 0.45
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccncc3Cl)CC2)n[nH]1
InChIKey: ANYIBKZROMWRSD-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.39, ALogP 3.8, HBA 6, HBD 2, PSA 86.96, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: WFILGTPBXKRQEU-FGXZPMHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 619.08, ALogP 4.66, HBA 10, HBD 3, PSA 166.01, QED 0.21
Compound (SMILES): CCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: DCWNCWYHYUMEFR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.95, ALogP 4.33, HBA 7, HBD 2, PSA 69.21, QED 0.61
Compound (SMILES): CCc1c(-c2ccc(OC)c(OC)c2)[nH]c2ccc(C3CCN(CCNC)CC3)cc12
InChIKey: PKYFJFXBQWQBFJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.59, ALogP 4.81, HBA 4, HBD 2, PSA 49.52, QED 0.55
Compound (SMILES): O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1nnc(-c2ccc(F)cc2)s1
InChIKey: ABLSECMUBQGKAB-JBACZVJFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 558.66, ALogP 1.63, HBA 8, HBD 3, PSA 133.39, QED 0.4
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cc(SC)nc(SC)c1
InChIKey: KHSUUGGYMNDMNP-PDDLMNHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 659.67, ALogP 6.23, HBA 10, HBD 1, PSA 89.83, QED 0.18
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.Cl
InChIKey: PLLJPGRENBHTHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells
Measurement: IC50 = 29258 nM (pChEMBL 4.53000020980835)
Descriptors: MW 552.66, ALogP 4.85, HBA 7, HBD 2, PSA 114.67, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: MLXNRHSHFIOBGF-GFOUBMQCSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 1075.18
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1
InChIKey: GUJNVPQGUFMHQI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 483.58, ALogP 3.83, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)c2noc3c2CCCC3)c1C
InChIKey: KWESJWBFVAWPJT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 390.49, ALogP 4.16, HBA 5, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC)cc3F)[C@@H](C)C2)c(F)c1
InChIKey: AXEACVXVOQJBDU-OKILXGFUSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CC(C)CNC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C)CC3)c1
InChIKey: ZBUBQAUYMPLXJE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 511.63, ALogP 4.42, HBA 7, HBD 3, PSA 108.06, QED 0.31
Compound (SMILES): C#Cc1cccc(Nc2cccc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: FUCZYDBKFNOERW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 432.52, ALogP 5.41, HBA 5, HBD 3, PSA 79.82, QED 0.16