lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCc1ccc(F)cc1)CC2)N1CCCCC1
InChIKey: NABHASRRFFIFHH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma2 receptor (unknown origin) after 120 mins in presence of sigma1 antagonist (+)-SKF10047 by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.54, ALogP 4.28, HBA 4, HBD 1, PSA 50.16, QED 0.65
Compound (SMILES): O=C(NCc1ncccc1F)c1ncn(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: NLDGHAFVLSDUJW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.44, ALogP 1.45, HBA 7, HBD 3, PSA 113.41, QED 0.36
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CNC4)c4ncnc(N)c34)ccc2c1
InChIKey: JGBKZDBBHGWUNI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 2.85, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc[nH]2)n1
InChIKey: WWCCGKKTOBFZIJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.47, ALogP 3.68, HBA 7, HBD 1, PSA 78.25, QED 0.33
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc(CN(C)C)o3)CCCC(C)(C)[C@@H]1CC2
InChIKey: QPYIPWZIVGZAGL-BXKMTCNYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.56, ALogP 4.72, HBA 6, HBD 2, PSA 82.62, QED 0.71
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)NCCc1ccc(F)cc1
InChIKey: PMXCWVSOYHVFTP-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.28, ALogP 1.77, HBA 4, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): N#CN1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)C1
InChIKey: PKXOQIGWZSOFLZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.16, ALogP 2.67, HBA 3, HBD 2, PSA 68.16, QED 0.82
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)C2CCCCC2)s1
InChIKey: YMYDDSCFAHJCDF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.38, ALogP 1.71, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): Cc1nc2ccc(F)c(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C
InChIKey: YIZTXYBSHMFWTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 367.43, ALogP 3.57, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCOC)nc2N1C1CCCC1
InChIKey: MKMWADKTKCUOBJ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 898.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 536.68, ALogP 4.42, HBA 8, HBD 2, PSA 108.92, QED 0.43
Compound (SMILES): O=C(NCc1cccc(=O)[nH]1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: MFUHCHYTTASJAE-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.49, ALogP 1.97, HBA 6, HBD 4, PSA 115.56, QED 0.33
Compound (SMILES): COc1cccc(F)c1-c1ccccc1/C=N/OCCN1CCC(C(=O)O)C1.Cl
InChIKey: AYXYVAACGRBCMO-PUZWSPMBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as reduction in NO711 binding at incubated for 4 hrs in presence of NO711 by LC-ESI-MS/MS analysis relative to control
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 386.42, ALogP 3.26, HBA 5, HBD 1, PSA 71.36, QED 0.43
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5cccc([N+](=O)[O-])c5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: HXWHGCXOIOPDNG-CNRPVLOSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Binding affinity to recombinant human Tdp1 (149 to 608 residues) expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 548.53, ALogP 4.4, HBA 12, HBD 4, PSA 184.48, QED 0.15
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIKey: YVXSSTJTNVIYIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.56, ALogP 2.85, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1ccc(Cl)c(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: KDAYMLCFQCRZOT-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Affinity Biochemical interaction (Enzymatic assay) EUB0000546a TRPM8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.91, ALogP 6.13, HBA 3, HBD 1, PSA 70.5, QED 0.37
Compound (SMILES): Cc1ccccc1[Te]Cc1ccc(S(N)(=O)=O)cc1
InChIKey: ANUQCVBWDXVQAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 388.95
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIKey: FKHVTQQFARSOBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.62, ALogP 5.06, HBA 4, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: HKAMZPHBOUTAED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.04, ALogP 4.77, HBA 4, HBD 2, PSA 50.85, QED 0.34
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCN
InChIKey: JTICSMPQQVDYOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 426.55, ALogP 0.77, HBA 8, HBD 3, PSA 104.43, QED 0.2
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: DUJMHEBMAPADNS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 43.92 nM (pChEMBL 7.360000133514404)
Descriptors: MW 518.54, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1ncc(Cl)c(=O)[nH]1
InChIKey: MKZKCVLOUKVQPO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.81, ALogP 2.12, HBA 5, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): Nc1ncnc(NCC2CCN(C(=O)C3=CCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: SKYYKCUFKTXHJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by goat F(ab')2 anti-human IgM stimulation and measured after overnight incubation by flow cytometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.56, ALogP 4.89, HBA 6, HBD 2, PSA 93.37, QED 0.53
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)C1
InChIKey: UMELHOMADMVMKP-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.4, ALogP 0.63, HBA 8, HBD 3, PSA 152.56, QED 0.59
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(C3CCCC3)ccc12
InChIKey: KMZJAZMJHPDDPI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in LPS-stimulated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation and measured after 30 mins by sandwich ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.9, ALogP 6.1, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCCC3)c2Cc2ccccc2)n1
InChIKey: VLFIZFPYDYBGGO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 377.45, ALogP 2.53, HBA 5, HBD 2, PSA 92.67, QED 0.71
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCN2CCC[C@@H]2C1
InChIKey: LNDLCVWOBHWRLU-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.39, ALogP 0.13, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncn2)c1
InChIKey: KHRUMVHQUZEIOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 345.41, ALogP 3.96, HBA 5, HBD 3, PSA 78.94, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1F
InChIKey: UUDZPRVADGBYBR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 4.19, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN(CC(F)F)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: GZPCMXSPAJZLMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 473.51, ALogP 2.56, HBA 6, HBD 2, PSA 118.28, QED 0.57
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: FJGNCKIPBKWGFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.62, ALogP 5.58, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cnc1N
InChIKey: HPWXZEVJFZKRBB-ZIBIDDQLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 482.51, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IFGKWHBLHZOUBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 507.56, ALogP 0.62, HBA 10, HBD 5, PSA 215.39, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CNc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: DCHBNTMKXFYQGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.85, ALogP 6.99, HBA 4, HBD 2, PSA 75.36, QED 0.32
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: GGVWIGDCUUVFSZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 648.68, ALogP 6.01, HBA 8, HBD 1, PSA 93.23, QED 0.16
Compound (SMILES): Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(CN)COC2)c1
InChIKey: UXZAPNVTOAXLTD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSFKRKA peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.36, ALogP 3.18, HBA 4, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): CCN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(C)c3c2)CCC1=O
InChIKey: CVQVNGLJRVYAAY-LJQANCHMSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.56, ALogP 3.88, HBA 5, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): Cc1cnc([C@]2(CNC(=O)c3cc4cc(Cl)ccc4o3)NC(=O)NC2=O)n1C
InChIKey: SPAODDWHKVLWKW-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.81, ALogP 1.59, HBA 6, HBD 3, PSA 118.26, QED 0.57
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3cnn(C4COC4)c3)c2)ccc1C(N)=O
InChIKey: FXMBSEOFWALADX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.43, ALogP 3.07, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: LGLGWAHCGXUPLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.07, ALogP 5.92, HBA 5, HBD 1, PSA 62.51, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1F)nc(C(O)(c1ccccc1F)c1ccccc1F)n2CCO
InChIKey: YOEHKGNCOVTPQZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.46, ALogP 2.38, HBA 6, HBD 3, PSA 118.44, QED 0.39
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CC(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: WNLZXWKRUIEXHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 454.49, ALogP 3.44, HBA 8, HBD 2, PSA 99, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SBPZBMNNCXGRND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 157.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 547.62, ALogP 3.37, HBA 10, HBD 3, PSA 130.18, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCN3CCC[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KDXJRPTYKJFHPJ-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.41, ALogP 0.44, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@@H](N)CC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: JQHHQYQJPGIYHH-YLYUIZQTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1089.36
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: NZOUFHQBRJPOCN-YWNKRGPESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1933.21
Compound (SMILES): Cc1nn(-c2ccc3c(c2)CNC3)c(C)c1-c1ccc(F)cc1
InChIKey: VBZUNQYMPCKRHD-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 307.37, ALogP 3.9, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C(c1cc2ncccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: JZWZIKZZZZQMOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: XXUASUXQABMQQU-RKNLPEHYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 677.81, ALogP 4.73, HBA 6, HBD 4, PSA 181.45, QED 0.05
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1
InChIKey: XIBPFOOTGIAJOB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.45, ALogP 5.04, HBA 4, HBD 2, PSA 70.39, QED 0.45
Compound (SMILES): CN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C#N)cn4)ccc3OCC[C@@H]2S1(=O)=O
InChIKey: WHPBHJQRLDCBOO-FXAWDEMLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.49, ALogP 1.16, HBA 8, HBD 2, PSA 150.77, QED 0.71
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-n3ccnc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PIFOKORQUYZORW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b wild-type NS5B RNA dependent RNA polymerase infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.31
Compound (SMILES): CC(C)N(C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)C(C)C
InChIKey: ANNKWISOEPVJLP-JKIUYZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 385.6, ALogP 4.82, HBA 2, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)(C(=O)O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: FTCQPTVCCDBGDC-MRVWCRGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.44, ALogP 3.42, HBA 4, HBD 3, PSA 86.99, QED 0.78
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C#N)c1OC
InChIKey: LJWNGIYAQBNOLI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.39, ALogP 3.34, HBA 7, HBD 3, PSA 111.96, QED 0.59
Compound (SMILES): Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)nc1
InChIKey: MGIQZTZYUIHPIO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccncc3)CC2)n1
InChIKey: IMNGYBILQSKDMH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 615.67, ALogP 2.08, HBA 12, HBD 0, PSA 131.7, QED 0.27
Compound (SMILES): O[C@H]1CCC[C@@H]1Nc1nc(C#Cc2ccc(Cl)s2)nc2[nH]cnc12
InChIKey: LQEBSTGWBDEIFR-QWRGUYRKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cell by radioligand binding assay
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 359.84, ALogP 2.79, HBA 6, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KFOZYNGWCVJKDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.48, ALogP -0.21, HBA 9, HBD 5, PSA 218.18, QED 0.35
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@+]([O-])CC(=O)O)cc3)n(C)c2c1
InChIKey: VBQXPKOVIPZVMB-JYCIKRDWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.93, ALogP 3.82, HBA 4, HBD 2, PSA 94.39, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
InChIKey: VDEZYUOBIXKTHI-NVQXNPDNSA-N
Target: Histone acetyltransferase type B catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O14929
Assay: Inhibition of HAT1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.5, ALogP 3.27, HBA 6, HBD 1, PSA 96.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(N4CCC(N5CCOCC5)CC4)cc3)n[nH]c2c1
InChIKey: OMCAPVOZCPLRRN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 639.72, ALogP 7.78, HBA 5, HBD 2, PSA 73.49, QED 0.2
Compound (SMILES): O=C(CCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: NZIUKZUOLPBEAO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS pre-incubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 632.73, ALogP 4.26, HBA 13, HBD 2, PSA 183.61, QED 0.1
Compound (SMILES): Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C(N)=O)C2)c1Cl
InChIKey: HYNJFXWAJKDUIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.7, ALogP 5.34, HBA 5, HBD 1, PSA 77.29, QED 0.53
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O
InChIKey: LPURGMYAUJJHET-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.94, ALogP 1.78, HBA 5, HBD 2, PSA 115.89, QED 0.64
Compound (SMILES): O=C(NCc1ccc(CN2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: UTOUOHONUGPBCF-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal His6-tagged MLLT1 YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli Rosetta by alphascreen assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 412.56, ALogP 3.01, HBA 4, HBD 1, PSA 55.89, QED 0.82
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: UMOAAMQGRRCHPA-SSSWZJSRSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.63, ALogP 6.64, HBA 2, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VRYUFUPLRHHCFT-JAWNFBBLSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 3674.13
Compound (SMILES): CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1cc(C)c(=O)[nH]n1
InChIKey: KEFDCICXACECDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 555.68, ALogP 5.05, HBA 6, HBD 3, PSA 125.01, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccc(Cl)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WRGRFIZNURGOTN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.89, ALogP 2.58, HBA 7, HBD 1, PSA 101.18, QED 0.5
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)CCCN2CCCC2)CC1)c1cc(C2CC2)on1
InChIKey: VZXMBUKWSAMLKJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.54, ALogP 1.56, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: NOMMHCFIHLAUAZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3ccccc3c2)cc1)NO
InChIKey: MKDINMGNVYRRIB-LFIBNONCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (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 = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 518.57, ALogP 4.82, HBA 4, HBD 5, PSA 123.32, QED 0.11
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2
InChIKey: MGSFSBWPBXVAEQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.54, ALogP 3.89, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): O=C(O)C1CN(C(=O)CC2Cc3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: BTNSRJKPCAFXKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of human GAL4-fused RORgammaT LBD expressed in human HEK293T cells incubated for 16 to 20 hrs by steady-glo luciferase assay
Measurement: EC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 628.55, ALogP 5.17, HBA 5, HBD 1, PSA 104.22, QED 0.35
Compound (SMILES): CCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: XZXWUTWMPLYWHJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 303.75, ALogP 1.81, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): OCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1
InChIKey: YZBNVGLIRLAAIK-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to SUMO-fused/His-tagged PDK1 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.5, ALogP 2.89, HBA 6, HBD 1, PSA 63.41, QED 0.85
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)C(C)(C)N3CCN(C)CC3)cccc12
InChIKey: BRCVVPBRMAONKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.6, ALogP 3.25, HBA 6, HBD 3, PSA 106.25, QED 0.51
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4c4nc5ccccc5nc4c3c2)[nH]1)C(C)C
InChIKey: OIZHPHLGWNRNBM-YKKXUYLKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 865.01, ALogP 7.96, HBA 10, HBD 4, PSA 200.42, QED 0.08
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2F)c1F)[C@@H](CC)N(O)C=O
InChIKey: YQDBEFXMHHVBCZ-TZIWHRDSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.56, ALogP 4.27, HBA 5, HBD 3, PSA 107.97, QED 0.12
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Cl)c1
InChIKey: YGYHMALWSCPEGK-KRWDZBQOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 376.82, ALogP 2.34, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): Cc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: GWBSSUZALYDTAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 294.35, ALogP 3.13, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCc2nc3c(F)cccc3[nH]2)n1
InChIKey: ZUEFDVYMBMABCZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 428.47, ALogP 2.95, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3cnn(C(C)C)c3)c2)ccc1C(N)=O
InChIKey: LFEOCNIHNYNYIJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 364.45, ALogP 4.08, HBA 5, HBD 1, PSA 83.03, QED 0.71
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)C1(CC1)CNC2=O
InChIKey: MMVMPOHWJCYRRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.55, ALogP 2.61, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1
InChIKey: DMPCFHLMZNTFEB-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) by HTRF assay
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.51, ALogP 2.43, HBA 10, HBD 1, PSA 137.71, QED 0.45
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)OC1.O=C(O)C(=O)O
InChIKey: KRDMUTPPUQEEPQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 419.52, ALogP 4.23, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccncc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GXZBUWAOKXHYDZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.51, ALogP 2.23, HBA 9, HBD 1, PSA 114.07, QED 0.44
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2F)n1
InChIKey: DKOQAGUAYVUJAX-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.47, ALogP 2.87, HBA 5, HBD 3, PSA 111.63, QED 0.15
Compound (SMILES): Cc1c(C(=O)O)c(=O)c(O)cn1-c1ccccc1
InChIKey: DEQNFFQWKSDXFR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 245.23, ALogP 1.55, HBA 4, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(=O)n3nc(Cc4ccccc4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: QMKWCJLZZKUDAM-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 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.97, ALogP 5.3, HBA 4, HBD 1, PSA 70.47, QED 0.37
Compound (SMILES): O=c1oc2ccc(Cl)cc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4cc(Cl)ccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: BTNQLEWIFJCYPT-PBGHOUHASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Competitive binding affinity to recombinant human galectin-3 after 5 mins in presence of fluorescent probe by fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 743.57, ALogP 1.29, HBA 15, HBD 6, PSA 218.72, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]c(O)nc21
InChIKey: DYCTYFRLUMAQAW-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 675.4, ALogP -2.22, HBA 20, HBD 7, PSA 323.86, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(CO)cc2)cc1
InChIKey: TYOHCIDUTNKHFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGH2 formation preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 2 mins by ELISA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.36, ALogP 0.47, HBA 7, HBD 2, PSA 123.99, QED 0.72
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCCCC(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: WKYDWGAPOSGMLN-KRWDZBQOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 3247 nM (pChEMBL 5.489999771118164)
Descriptors: MW 513.56, ALogP 3.31, HBA 10, HBD 5, PSA 162.74, QED 0.11