lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc2cc(C(F)(F)F)ccc2c1N1CC[C@H](C(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1
InChIKey: DKTHBDOAMWMLPW-ZBFHGGJFSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 526.49, ALogP 4.68, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): C#CCOC(=O)N(c1ccc(F)cc1Cl)S(=O)(=O)C1CCCC=C1C(=O)OCC
InChIKey: NWLOHMZJQWDQRZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 expressed in HEK-Blue cells assessed as decrease in LPS-induced TLR4 response incubated for 1 hr followed by LPS stimulation and further incubated for 22 hrs by cell based reporter assay
Measurement: IC50 = 3897 nM (pChEMBL 5.409999847412109)
Descriptors: MW 443.88, ALogP 3.43, HBA 6, HBD 0, PSA 89.98, QED 0.49
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NCCN3CCOCC3)c2c1
InChIKey: HNWYFKXIEKVTCZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 95590 nM (pChEMBL 4.019999980926514)
Descriptors: MW 519.6, ALogP 3.78, HBA 10, HBD 1, PSA 98.81, QED 0.25
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NUOQCXXLSMDRFQ-LKFNZBEVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2915.57
Compound (SMILES): Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: VBISAJVXNQJHFT-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.45, ALogP 4.04, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2C(=O)OC)c1=O
InChIKey: TZWPJJOXMXYRTL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 410.47, ALogP 0.8, HBA 8, HBD 1, PSA 99.56, QED 0.58
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCCN)nc12
InChIKey: UWPJVMALPMAXTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.59, ALogP 4.59, HBA 7, HBD 3, PSA 105.4, QED 0.2
Compound (SMILES): Cc1ccc(CC[C@@H]2CCN2C)c(NC(=O)Nc2cccc(Oc3ccc4nc[nH]c(=O)c4c3)c2)c1
InChIKey: XOJDIWXWTPTASS-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human GST-fused B-Raf V600E mutant using MEK1 as substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 483.57, ALogP 5.3, HBA 5, HBD 3, PSA 99.35, QED 0.33
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@H](C)N)cc2C)c1.Cl
InChIKey: OQGSBQJSJRLNQH-RSAXXLAASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.41, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccccc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: KUYYYEKZQIQIQS-DEOCMSFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 762.86, ALogP 5.83, HBA 11, HBD 1, PSA 163.84, QED 0.11
Compound (SMILES): O=C(CCc1csc(/C=C/c2ccc(F)cc2)n1)NO
InChIKey: HZZSLNIZLYHEBV-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 5432 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.33, ALogP 2.89, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1F
InChIKey: WDXZPHIWIHOUMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 = 91100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 504.82, ALogP 6.77, HBA 4, HBD 2, PSA 92.43, QED 0.29
Compound (SMILES): CCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: ARGQFVTUBUBLMT-KXZZPGAFSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 assessed as reduction in enzyme activity
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.64, ALogP 6.68, HBA 5, HBD 1, PSA 83.91, QED 0.16
Compound (SMILES): COc1cccc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)c1
InChIKey: SEUVFFLCJSGGCV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 458.54, ALogP 4.41, HBA 5, HBD 2, PSA 72.04, QED 0.43
Compound (SMILES): Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: PAIJIMQRBDXSIG-JXOAFFINSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.1, ALogP -1.61, HBA 10, HBD 6, PSA 214.66, QED 0.18
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: ISZGYKMIFCDSET-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.82, ALogP 5.9, HBA 5, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)[nH]1
InChIKey: AKDPOXIXICZXPL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis DHFR
Measurement: IC50 > 24640 nM (pChEMBL 4.607999801635742)
Descriptors: MW 405.86, ALogP 3.81, HBA 3, HBD 4, PSA 98.91, QED 0.59
Compound (SMILES): CCNC(=O)Nc1cc(N2CCCC2)c(C(=O)Nc2cccnc2)cn1
InChIKey: VBIBYFOASQLXQR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.41, ALogP 2.47, HBA 5, HBD 3, PSA 99.25, QED 0.77
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIKey: JOQWBCAZSPUNQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 397.4, ALogP 4.33, HBA 4, HBD 1, PSA 49.74, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)nc1
InChIKey: OFVYUZAZOTWPEL-NVXWUHKLSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 439.44, ALogP 2.93, HBA 6, HBD 3, PSA 103.37, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(/C=C3\SC(=N)NC3=O)c2)cc1
InChIKey: AGHDPPGOJJYURV-AUWJEWJLSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.45, ALogP 2.26, HBA 6, HBD 3, PSA 112.01, QED 0.71
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C34CC(CN3)C4)[nH]c(=O)c2s1.Cl.Cl
InChIKey: MOGPGPGVPDQCHY-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 313.39, ALogP 1.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): Cc1cc(Cc2ccc(F)cc2)c(=O)n(C(C)C(=O)Nc2ccc(Br)cc2)n1
InChIKey: XLWYQIBXRHNRRJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 444.3, ALogP 4.24, HBA 4, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)oc4ccccc43)ccc2Br)C1
InChIKey: DZEUJSRMZCAZKK-ZDUSSCGKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.37, ALogP 3.03, HBA 6, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): C[C@@H]1CN(C)CCN1c1nc2cc(F)ccc2c(=O)n1-c1ccc(C(F)(F)F)cc1
InChIKey: AMYBSZBSLHCWPX-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.41, ALogP 3.68, HBA 5, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)cc1
InChIKey: UACNATZBNSLFEM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 617.76, ALogP 4.36, HBA 12, HBD 2, PSA 149.7, QED 0.16
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5CCC5)CCO4)c2)COC3)cnc1OC
InChIKey: FAFZLPBLAIRXLI-JOCHJYFZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 533.65, ALogP 2.81, HBA 9, HBD 1, PSA 108.45, QED 0.47
Compound (SMILES): CNCC(O)CN1CCc2c(Br)cccc2C1
InChIKey: RHXXQRCZGDBNIH-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.21, ALogP 1.39, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): COc1cc2sc(C(=O)[C@H]3C[C@H]3C(=O)O)cc2c(F)c1OC
InChIKey: IBUSCTZDUNAKRN-NKWVEPMBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 324.33, ALogP 2.96, HBA 5, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): Cc1cccc2oc(=O)c3c(c12)CCN(C(=O)c1ccc(C(=O)O)cc1)C3
InChIKey: CEKSFWSPRIFGTB-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.37, ALogP 3, HBA 4, HBD 1, PSA 87.82, QED 0.71
Compound (SMILES): Cc1cccc(-c2cn(Cc3ccc(-c4cnn(C)c4)cc3)nn2)c1
InChIKey: UJNGCJHVITVOEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.41, ALogP 3.7, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1cccc(-c2cn3cc(-c4ccc(F)cc4)ccc3n2)c1
InChIKey: QKDWKEBEXXTPKF-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of recombinant human 6His-tagged ALDH1A3 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 318.35, ALogP 4.82, HBA 3, HBD 0, PSA 26.53, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ROJWGHBORRXEBN-UNNZVYOCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2532.92
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccco5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccco1
InChIKey: BENJVPLATYRKHT-PILDEOJGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 913.09, ALogP 10.46, HBA 10, HBD 2, PSA 150.88, QED 0.12
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UHIXKYFUSYYACL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.31, ALogP 4.41, HBA 5, HBD 0, PSA 75.92, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: LXBKHCWDRRFZBO-BTBAJQQMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 2451.77
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc(F)c2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: QBKBMTCBDZUKLN-QNDFHXLGSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 484.5, ALogP 0.19, HBA 8, HBD 5, PSA 154.42, QED 0.37
Compound (SMILES): C#CCNC(=O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O
InChIKey: GWTDQNIZDGKGLP-WNJJXGMVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 463.54, ALogP 3.28, HBA 4, HBD 1, PSA 71, QED 0.57
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc(S(F)(F)(F)(F)F)c1
InChIKey: FEIRRIYMVIIAQK-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.39, ALogP 6.72, HBA 3, HBD 1, PSA 59.04, QED 0.46
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GHPBQBYOVVPTQV-CETVEMSDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2377 nM (pChEMBL 5.619999885559082)
Descriptors: MW 2905.53
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2cccc(C#N)c2)c1=O
InChIKey: IXYHUKTYKQPWLA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 2.66, HBA 6, HBD 1, PSA 97.01, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(OC)cc2)nn1
InChIKey: IJHIBLXDVDXQDY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 559.99, ALogP 5.52, HBA 9, HBD 2, PSA 116.08, QED 0.21
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1CC1CCCCC1
InChIKey: HJUFUPGNIYZNJS-QRWMCTBCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.49, ALogP 1.34, HBA 4, HBD 2, PSA 109.57, QED 0.64
Compound (SMILES): NC(=O)c1cccc(CCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: VSETVFOQAVXGIV-NMNPZVDOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 528.57, ALogP -1.14, HBA 12, HBD 6, PSA 228.96, QED 0.16
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cncnc1
InChIKey: WHWZJDCGSGPQIU-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 454.28, ALogP 3.89, HBA 7, HBD 1, PSA 92.62, QED 0.7
Compound (SMILES): COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: VQNVBHVDJUZZFW-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 537.58, ALogP 4.18, HBA 9, HBD 1, PSA 144.63, QED 0.27
Compound (SMILES): CCNCc1cc(C)c(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: NJARRAUXTXSWOJ-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 1 hr by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 477.61, ALogP 6.5, HBA 5, HBD 1, PSA 67.17, QED 0.28
Compound (SMILES): CC1CCN(c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: WXZXDJIMXHEXCD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 beta expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 249.74, ALogP 3.45, HBA 2, HBD 1, PSA 31.92, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4cccnn34)cc2s1
InChIKey: NCUXYLOSWNSCIT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 456.56, ALogP 2.34, HBA 10, HBD 2, PSA 109.57, QED 0.46
Compound (SMILES): Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC[C@H](CF)C2)cc1
InChIKey: ZPFXDKGUYIOWFH-HXUWFJFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.63, ALogP 7.06, HBA 6, HBD 1, PSA 59, QED 0.23
Compound (SMILES): Cc1cncc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIKey: ZGSJSAVXIPUJQV-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 610.66, ALogP 4.25, HBA 8, HBD 1, PSA 89.39, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CC(C)CC3)CC1
InChIKey: UEQBNHNPGWISOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 354.45, ALogP 2.23, HBA 5, HBD 1, PSA 61.46, QED 0.92
Compound (SMILES): CCC[C@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PPSSTCSZVRFORP-RNEVZHRXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 354.45, ALogP 1.64, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): CCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)cn1
InChIKey: AHLQZQZJOIUMQN-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.89, ALogP 3.64, HBA 8, HBD 2, PSA 97.86, QED 0.44
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: XLHMKYBQRNWGEB-GUBWNGKLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 2444.87
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)cc1
InChIKey: JDEQZHRIIJULBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.55, ALogP 2.2, HBA 6, HBD 1, PSA 95.75, QED 0.72
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc2[nH]ccc12
InChIKey: IZDAFHXFYWJQKU-LJQANCHMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.54, ALogP 5.51, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(Nc2nnc(-c3ccccc3)s2)cc1
InChIKey: GADQXQRNFJWVSG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 312.35, ALogP 3.07, HBA 6, HBD 3, PSA 87.14, QED 0.51
Compound (SMILES): CC1(C)CC(O)CCN1c1cc(-c2ccncc2)nc2cnccc12
InChIKey: MGVPIZXZVWAHPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 334.42, ALogP 3.43, HBA 5, HBD 1, PSA 62.14, QED 0.78
Compound (SMILES): CSc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: GHJGFPXHZCPXAN-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 328.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HPWFIFCJPYOGNY-BWJPDRPBSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1402.63
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccncc3)no2)C1
InChIKey: VSOICVQVGNRJGO-LLVKDONJSA-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 283.29, ALogP 1.02, HBA 6, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cc1cc(-c2c(NC(=O)CCC3CCCC3)nn3cccnc23)ccc1F
InChIKey: VAIZIEAOVKTQON-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 366.44, ALogP 4.75, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): Cc1cnc([C@]2(CNC(=O)c3cc4cc(C(F)(F)F)ccc4o3)NC(=O)NC2=O)n1C
InChIKey: PKTAGMTUNRVAKO-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.36, ALogP 1.96, HBA 6, HBD 3, PSA 118.26, QED 0.54
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIKey: ZDBKONQEXRKGLS-NPVFWKKLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1736.06
Compound (SMILES): Cn1nnc2cc([C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc21
InChIKey: LCHKWRPFWJXZAW-ZDUSSCGKSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 315.76, ALogP 3.23, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
InChIKey: JNRBIZYBWZXQKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 631.96, ALogP 8.94, HBA 5, HBD 2, PSA 81.07, QED 0.18
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
InChIKey: HXNUFFCHRIWTRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.59, ALogP 4.47, HBA 5, HBD 3, PSA 102.04, QED 0.41
Compound (SMILES): CC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2
InChIKey: HKZLJFYLGVHCCO-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 295.39, ALogP 3.68, HBA 3, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): Cc1noc(C)c1Cn1c(=O)nc(-c2cccc(Cl)c2)c2c3c(sc21)CC(C(C)(C)C)CC3
InChIKey: UKRMWRYPLMUCEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 K5,8,12,16Ac peptide binding to GST-tagged BRD4 bromodomain1 (unknown origin) measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.05, ALogP 6.58, HBA 6, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): CC(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
InChIKey: WDTFWYHAYFAHRY-GUTACTQSSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.72, ALogP 2.38, HBA 8, HBD 5, PSA 179.6, QED 0.11
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(OC(F)(F)F)cc4[nH]3)o2)C1=O
InChIKey: HUZSXRRGKVHRLD-ZSOIEALJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.47, ALogP 5.65, HBA 7, HBD 1, PSA 88.43, QED 0.48
Compound (SMILES): COc1ccc(Cn2cc(C(=O)N/N=C3/C(=O)Nc4c(F)cccc43)nn2)cc1
InChIKey: RPRURDGMJBSGDR-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human recombinant MARK4 expressed in Escherichia coli M15 cells after 2 hrs in presence of [gamma-32-P]ATP by TLC analysis based ATPase assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.37, ALogP 1.56, HBA 7, HBD 2, PSA 110.5, QED 0.64
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccsc3)n2)c(C(N)=O)n1
InChIKey: SGPNWUYYNYULHU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.37, ALogP 1.89, HBA 6, HBD 2, PSA 102.9, QED 0.76
Compound (SMILES): COC1O[C@]2(CC[C@@H](NCc3ccccc3)CC2)c2ccccc21
InChIKey: NCCWUSOQZYQVLQ-WQQJRXGJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.44, ALogP 4.29, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): NCc1cc(S(=O)(=O)c2ccc3ccccc3c2)cs1
InChIKey: OBMPUVYMZAASTJ-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 mins by luminescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.41, ALogP 3.19, HBA 4, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c12)COC3
InChIKey: PULMVLAIWCQJMR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 487.87, ALogP 4.89, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)N1CCc2c(sc3ncnc(Nc4cccc(F)c4)c23)C1
InChIKey: FYJFHDDHIVQNOV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.51, ALogP 4.6, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): OC(CNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1)c1ccncc1
InChIKey: UPQOMQTWBXNCOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.58, ALogP 4.41, HBA 8, HBD 3, PSA 95.85, QED 0.36
Compound (SMILES): CC1=CC[C@@]2(C=C1)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1
InChIKey: MJIQEQHXZPYDAR-LZLYRXPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 274.4, ALogP 4.57, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1ccccc1[Te]CC(O)COc1ccc(S(N)(=O)=O)cc1
InChIKey: LUBRMGCZSLCRGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 449
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccccc1
InChIKey: CNKULZYKNGMIIR-BJKOFHAPSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.56, ALogP 3.9, HBA 4, HBD 1, PSA 71, QED 0.55
Compound (SMILES): O=C1CCC(N2Cc3c(CCCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIKey: RRSNDVCODIMOFX-MPKOGUQCSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to cereblon in human RV4:11 cells expressing wild type p53 assessed as cell growth inhibition measured after 4 days
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 893.84, ALogP 7.32, HBA 7, HBD 5, PSA 165.81, QED 0.08
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Cn1ccnn1
InChIKey: KGDFBUJUQIOHPF-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 280.12, ALogP 1.85, HBA 4, HBD 0, PSA 47.78, QED 0.86
Compound (SMILES): Clc1ccc(CNCC[C@@H]2C[C@H]2c2nc3cc(Cl)ccc3[nH]2)cc1
InChIKey: SQHUIYYAANWTCK-CZUORRHYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.29, ALogP 5.15, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1cccc(O)c1=O)C(=O)OCc1ccccc1
InChIKey: HUSJMVGDLIDROU-KRWDZBQOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 358.39, ALogP 1.44, HBA 6, HBD 2, PSA 97.63, QED 0.73
Compound (SMILES): CC(C)N(Cc1ccccc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: CCXHIHZRRUILIH-VHEBQXMUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.65, ALogP 6.03, HBA 3, HBD 1, PSA 45.23, QED 0.25
Compound (SMILES): COc1ccc(CCNc2c(-c3nc(C)n4ccccc34)nc3ccccn23)cc1OC
InChIKey: PODJVYDYKCHELD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 44340 nM (pChEMBL 4.349999904632568)
Descriptors: MW 427.51, ALogP 4.63, HBA 7, HBD 1, PSA 65.09, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: KLYCMPMJVQOHNT-PPDGEFIQSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2702.34
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-c2ccccc2)cn1
InChIKey: PZIFMSSRRXGOKZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 302.38, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: SVXHSHXTKYMYNV-UZXPACTOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 399.5, ALogP 1.48, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): CCC(=O)CCCN1CCN(C(=O)Cc2c[nH]c3ccccc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIKey: STCYKOADSAEWEK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 10 mins followed by BML-KI104 substrate addition and measured after 1 hr by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.68, ALogP 5.9, HBA 4, HBD 2, PSA 85.09, QED 0.25