lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O
InChIKey: SYBMBVLEALMERL-KCJUWKMLSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 285.15
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3c(c2)C(=O)CC(c2ccccc2)O3)C1
InChIKey: HMZBNISOSPDRAV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor stably expressed in HEK293 cell membrane after 90 mins
Measurement: Ki = 522.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.58, ALogP 6.06, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CC#CC(=O)Nc1ccc(F)c(C2(C)Cc3c(F)cncc3C(N)=N2)c1
InChIKey: KNKNZKNSQVEDHJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate incubated for 3 hrs by fluorescence method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.36, ALogP 2.5, HBA 4, HBD 2, PSA 80.37, QED 0.81
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1cn(-c2ccccc2)c2ccccc12
InChIKey: LGCHLDAWVWNNFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as CP55940-induced cAMP level by hit-hunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 5.04, HBA 3, HBD 0, PSA 48.07, QED 0.38
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc[nH]2)n1
InChIKey: PPTZQSQBKUNHBZ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.42, ALogP 1.74, HBA 9, HBD 1, PSA 108.96, QED 0.32
Compound (SMILES): COc1cc(C[C@@H]2NC(=O)[C@@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@H](/C=C/c4ccccc4)N3C2=O)c(OC)c(C)c1OC
InChIKey: UVOFDSDGSMYOCU-LCSMTBIFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 616.71, ALogP 4.6, HBA 8, HBD 1, PSA 104.79, QED 0.35
Compound (SMILES): COCc1nnc(N2CC3COCC3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: XYZWCVWGQUACKI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 2561 nM (pChEMBL 5.590000152587891)
Descriptors: MW 459.91, ALogP 3.01, HBA 8, HBD 0, PSA 74.53, QED 0.56
Compound (SMILES): Fc1ccc2nc(-c3cncnc3)n(C3CC3)c2c1
InChIKey: VYFSVAOAAMFMJF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.27, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC[C@H]2C1
InChIKey: VNBALIOFUBKVJT-ZDUSSCGKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.89, ALogP 4.03, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): Cn1cc(-c2n[nH]c3ccnc(NC4CCCCC4)c23)cn1
InChIKey: MVLQAZGLOMPEKO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.38, ALogP 3.1, HBA 5, HBD 2, PSA 71.42, QED 0.78
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)c4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HVEXWDUPQQGDSO-BYQQZPSGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 794.98, ALogP 2.37, HBA 9, HBD 6, PSA 195.07, QED 0.16
Compound (SMILES): Cc1ccccc1OCC(=O)NCc1cccnc1
InChIKey: IMDWRCZDTSIUEN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)c2ccc3nccn3c2)cc1
InChIKey: PUWTXHKCUWWYJO-GWYNGDBJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.95, ALogP 6.98, HBA 3, HBD 1, PSA 54.6, QED 0.24
Compound (SMILES): CCCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(-c3ccccc3)cc1)C(=O)N2
InChIKey: LRHBPVVPFQMQPP-GZBZYHQTSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of purified human proteinase 3 using MeOSuc-AAPV-MCA as substrate by fluorescence based assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1629.88
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccc(F)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KQSDUDXWYKQAER-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.44, ALogP 2.07, HBA 7, HBD 1, PSA 101.18, QED 0.55
Compound (SMILES): Fc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIKey: RDLMTHXAPKJOLR-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.62, ALogP 8.03, HBA 5, HBD 0, PSA 28.49, QED 0.25
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(COC)nc3)cc12
InChIKey: JBYTYXUMXMLDNQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.5, ALogP 4.39, HBA 5, HBD 2, PSA 90.13, QED 0.56
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCc3ccc(C(=O)O)cc3C2)ccc1C(=O)O
InChIKey: GTTQPIUDDHQNMC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.45, ALogP 3.69, HBA 4, HBD 2, PSA 99.84, QED 0.67
Compound (SMILES): NC(=S)c1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: UBHVCRJMFNFAQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 2.86, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): CCn1c(C(O)(c2ccc(C)cc2)c2ncccc2F)nc2ccc(CCCO)cc21
InChIKey: QKJAPKXKEHUBFZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.5, ALogP 4.11, HBA 5, HBD 2, PSA 71.17, QED 0.47
Compound (SMILES): COC(=O)c1nc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F
InChIKey: PKUNJWQDYOXENP-UHFFFAOYSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.39, ALogP 3.09, HBA 7, HBD 3, PSA 120.44, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)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](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(N)=O
InChIKey: MITUFLICWQZXNA-DTNDKHCISA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 2387.78
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CNS(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: JXKKJJUGFLVTAG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 3 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 513.59, ALogP 3.75, HBA 5, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C1CC(F)(F)C1)C2
InChIKey: YXTWHLZPXWZZHW-HNNXBMFYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 504.67, ALogP 5.9, HBA 6, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): COc1ccc(N(CCc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: NTCFJRFEHPNUNG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.53, ALogP 3.03, HBA 7, HBD 2, PSA 107.53, QED 0.47
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@H]3CCNC3)c2C)cc1F
InChIKey: GYDYOOJQKWHDME-INIZCTEOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.45, ALogP 3.1, HBA 6, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): NC[C@@H]1C=C(c2cnco2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: RQMMVNCSQSPAIB-XPUUQOCRSA-N
Target: Peptidoglycan D,D-transpeptidase MrdA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AD65
Assay: Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged PBP2 (57 to 615 residues) expressed in Escherichia coli BL21(DE3) preincubated for 30 mins followed by bocillin-FL addition by RT-fluorescence anisotropy method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.3, ALogP -0.76, HBA 7, HBD 2, PSA 139.2, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(Nc5ccncn5)CC4)cc3n2)cc1Cl
InChIKey: RVHUWQSVBSNYBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 464.96, ALogP 4.54, HBA 8, HBD 1, PSA 76.81, QED 0.45
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2c(c1)NCCO2
InChIKey: LNIDUCOHEIENNY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 5.14, HBA 5, HBD 2, PSA 71.42, QED 0.41
Compound (SMILES): CCn1ncc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1
InChIKey: AGMQRYGLNLRTNH-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 466.55, ALogP 4.2, HBA 7, HBD 2, PSA 97.86, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: JAOCIZPPODBUSV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.56, ALogP 2.22, HBA 7, HBD 4, PSA 112.38, QED 0.47
Compound (SMILES): CCCOc1cc(C)c(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: GOFZTZBCDBZRIA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.41, ALogP 2.55, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: GLQKDWBDJVFWIZ-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.37, ALogP 1.93, HBA 6, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): N#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1
InChIKey: LJHJHBULGHFPID-ZCYQVOJMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 RI32H mutant in human HT1080 cells assessed as reduction in intracellular 2-HG levels after 24 hrs by resazurin fluorescence based assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 618.04, ALogP 4.34, HBA 6, HBD 1, PSA 123.47, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccn2)=NO1
InChIKey: YUEBWSMNSRVZGP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.42, HBA 6, HBD 0, PSA 88.93, QED 0.84
Compound (SMILES): C[C@@H]1C[C@H](C)CN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1
InChIKey: ZSNPZVSHDMCRMS-CALCHBBNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 472.03, ALogP 4.78, HBA 7, HBD 2, PSA 75.32, QED 0.54
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3cccc4cc[nH]c34)cn(C)c(=O)c2[nH]1
InChIKey: ICBFYUYGFUCSFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 502.6, ALogP 4.23, HBA 5, HBD 3, PSA 116.82, QED 0.32
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
InChIKey: IPUJINDWAGRAHN-KNXBSLHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473.51, ALogP 2.7, HBA 8, HBD 2, PSA 111.72, QED 0.59
Compound (SMILES): COc1cc(OC(C)C)c(-c2cn3ccc(N4CC[C@H](N)C4)cc3n2)cc1Br.Cl.Cl
InChIKey: PSOGPQNPPCVAKW-UTLKBRERSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 445.36, ALogP 4.1, HBA 6, HBD 1, PSA 65.02, QED 0.64
Compound (SMILES): N#Cc1c(O)c2ccncc2[nH]c1=O
InChIKey: NPAMRWDIMURYSE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of full length human KDM2B using biotinylated H2N-RKSAPATGGV(KMe2)KPHRYRPGTV-NTPEGBiot as substrate after 2 hrs using 0.3 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 187.16, ALogP 0.5, HBA 4, HBD 2, PSA 89.77, QED 0.63
Compound (SMILES): Cc1ccc2nc(C(CO)(c3ccccc3)c3ccccc3)n(C)c2c1
InChIKey: GDJGMLXKSDMEKC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 4.21, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2cc(-c3nn(C)c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: YGCZGTCXWBPTDC-GASCZTMLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 1593.68 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.49, ALogP 3.58, HBA 7, HBD 0, PSA 65.3, QED 0.68
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccc(C(=O)OC(C)C)cc4)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: WHCDLQOBMLEDOX-FPSKYIJUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 796.91, ALogP 6.03, HBA 14, HBD 2, PSA 190.42, QED 0.11
Compound (SMILES): Cc1ccccc1C(=O)NNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: OCNWUVBXRWABDY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 340.4, ALogP 2.77, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CCNCC6)nc5)CC4)cc3n2)cc1Cl
InChIKey: YHLVLNSBNNNMFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 535.05, ALogP 3.2, HBA 10, HBD 1, PSA 83.29, QED 0.4
Compound (SMILES): CCCCCCC1=C/C(=C\c2cccc3ccccc23)c2ccccc21
InChIKey: LASUHANCQLBZEC-PTGBLXJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 338.49, ALogP 7.75, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(-c3ccsc3)nn2)[C@H]1NC(C)=O
InChIKey: CPRSKBDHEPEJAX-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.52, ALogP 3.04, HBA 7, HBD 2, PSA 106.34, QED 0.68
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)Nc1cccc2ccccc12
InChIKey: MKNYKVYDJQCEJI-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccc(C(F)(F)F)nc2)C1=O
InChIKey: SBBYFXIXMFNMNQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): CCCS(=O)(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: WUHVXLLWWJRINO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1072.1 nM (pChEMBL 5.96999979019165)
Descriptors: MW 414.35, ALogP 3.65, HBA 5, HBD 1, PSA 63.47, QED 0.67
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCCC(C)C2)cc1
InChIKey: NMHISCWMQDLSTP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta2 scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 303.49, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCNC(=O)CC1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: GVMIJUXEGASTQC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.41, ALogP 2.09, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(S(=O)(=O)O)o2)ccc1C(=O)O
InChIKey: YPUZMLZSKJPAPA-KEBDBYFISA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.43, ALogP 2.4, HBA 7, HBD 3, PSA 151.2, QED 0.31
Compound (SMILES): O=C(O)c1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: RSCCRFUGBCBBOT-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 553.47, ALogP 7.18, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: NBPXQCGXCNLDOF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 819.87, ALogP 8.3, HBA 13, HBD 0, PSA 154.35, QED 0.06
Compound (SMILES): O=c1c(-c2ccc3nccnc3c2)c(CO)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: VFXWSOSQXGVGMW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 449.51, ALogP 4.75, HBA 6, HBD 2, PSA 96.17, QED 0.41
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCOCC2)ccc1C(=O)O
InChIKey: JHKUFGFDCKLUCV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 328.37, ALogP 2.26, HBA 4, HBD 1, PSA 71.77, QED 0.94
Compound (SMILES): Cn1nnc(SCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1
InChIKey: OONPTKJZGFMOSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.96, ALogP 1.84, HBA 10, HBD 2, PSA 135.24, QED 0.45
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CC(=O)N3CCCC3)c2C)n1
InChIKey: ZYQKFTIOFHUIKV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.38, ALogP 1.05, HBA 5, HBD 1, PSA 83.88, QED 0.92
Compound (SMILES): COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CCN(C)C4)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: GHJZQJWVOWOGLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 429.54, ALogP 3.48, HBA 7, HBD 1, PSA 62.75, QED 0.75
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(CNS(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: ULMWLCBYHUYMCS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 505.04, ALogP 3.97, HBA 7, HBD 1, PSA 85.17, QED 0.5
Compound (SMILES): COc1cccc(-c2cnc(N)c(-c3ccc(O)c(OC)c3)c2)c1
InChIKey: IINGBXYFHOCIIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.36, ALogP 3.72, HBA 5, HBD 2, PSA 77.6, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: KPAWWVCCTVESLU-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 543, ALogP 7.55, HBA 5, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)ccc1C(=O)O
InChIKey: AGRLMTKDRYXTAI-ZVHZXABRSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 3.62, HBA 5, HBD 2, PSA 86.93, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(N)=O)c(Cl)c1
InChIKey: YRDUOBWHKPPXTM-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.24, ALogP 5.11, HBA 4, HBD 2, PSA 81.15, QED 0.66
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1
InChIKey: JDHPOXNOROPDTE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 400.48, ALogP 4.36, HBA 5, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CCCC(Oc3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UZIGYAFOAARUMC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.49, ALogP 2.44, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CC(N3CC(F)(C(F)(F)F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WMFROYFWDWKJGB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.37, ALogP 0.93, HBA 7, HBD 1, PSA 91.53, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(NCC3CCN(Cc4ccccc4C)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: XSVXXWBXWMWODI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.71, ALogP 7.73, HBA 4, HBD 1, PSA 28.16, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: ZYUXHGXGYZXKTO-HHHXNRCGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 626.94, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): COc1ccc([C@H]2CC[C@H](C)N(Cc3ccc(N4CCN(C(C)=O)CC4)cc3F)S2(=O)=O)cc1
InChIKey: SLFITVUSWOBPDV-AVRWGWEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 489.61, ALogP 3.56, HBA 5, HBD 0, PSA 70.16, QED 0.64
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(C)(=O)=O)cc4nccnc34)cc21
InChIKey: RGKAIQDQGWPKEQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.52, ALogP 4.94, HBA 6, HBD 1, PSA 76.88, QED 0.44
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C(F)(F)F)cccc3s1)CCNC2
InChIKey: UNRXINYZPHDKKE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 484.57, ALogP 4.25, HBA 7, HBD 3, PSA 75.28, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(CNC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)cc(C(C)(C)C)c1O
InChIKey: AUMXJRLOPHWCTQ-LOUWDOOJSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 540.7, ALogP -0.98, HBA 11, HBD 9, PSA 209.7, QED 0.21
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)ccc1S(=O)(=O)NC1CC1
InChIKey: MRWFIMSPLHURFL-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 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.59, ALogP 3.16, HBA 6, HBD 3, PSA 127.07, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C(F)(F)F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RCXXXYXIIAUQFC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.42, ALogP 2.71, HBA 6, HBD 1, PSA 88.29, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: BAHGOININFNXCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 (866 to end residues) GEEPLYWSFPAKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 481.62, ALogP 4.4, HBA 8, HBD 2, PSA 82.34, QED 0.47
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1
InChIKey: NZVLXDCDEXMPNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 322.3, ALogP 0.27, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(C(N)=S)c2)c(C)cc1O
InChIKey: RQEYXDUXRXBLMT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.36, ALogP 3.31, HBA 2, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): Cn1cc(-c2ccc(C(F)F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: PEQRJRDZASEMBF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.4, ALogP 3.47, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C#N)nc4)ccc3s1)CCNC2
InChIKey: UKPZOUDNIWCVJG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 518.67, ALogP 4.17, HBA 9, HBD 3, PSA 111.96, QED 0.29
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(Cl)nc2ccccc12
InChIKey: GKNABSCIYYIYLB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: Inhibition of recombinant APOBEC3G C321A mutant (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.82, ALogP 4.05, HBA 6, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)c2)CC1
InChIKey: JLFKFZCHXXAPEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.49, ALogP 4.28, HBA 5, HBD 2, PSA 95.94, QED 0.69
Compound (SMILES): CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WDJVSGCBSFESEZ-UHFFFAOYSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.38, ALogP 3.18, HBA 6, HBD 0, PSA 50.6, QED 0.61
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccccc1
InChIKey: OUAZBTMDKBUPEM-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 403.33, ALogP 6.23, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): N#Cc1ccc2cc3c(=O)n(-c4ccccc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIKey: XWCDULWMJXLKHR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.4, ALogP 3.22, HBA 7, HBD 1, PSA 100.91, QED 0.45
Compound (SMILES): CCC(c1ccc2ncccc2c1F)n1cnc2ncc(-c3cnc4ccccc4c3)nc21
InChIKey: NXFCVKRMTYBIDH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 434.48, ALogP 5.73, HBA 6, HBD 0, PSA 69.38, QED 0.35
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: ZGIKRQIWUKJPFY-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 2835 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.44, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1
InChIKey: ORFZFCXMPHRQOS-NYYWCZLTSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.42, ALogP 2.9, HBA 4, HBD 1, PSA 87.03, QED 0.64
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(C#N)nc4)cc3s1)CCNC2
InChIKey: PWVYSYJSOHKBAB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 518.67, ALogP 4.17, HBA 9, HBD 3, PSA 111.96, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(CN)cc(=O)c3c2)cc1F
InChIKey: VESFMLHWGPRYMJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 298.32, ALogP 2.8, HBA 3, HBD 2, PSA 68.11, QED 0.78