lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)c(Cl)cc1Cl
InChIKey: VMDQSCJPYHQIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 334.18, ALogP 1.72, HBA 5, HBD 1, PSA 95.05, QED 0.86
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)c2cc1C
InChIKey: KQWDYZRSOUJMMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 412.3, ALogP 3.49, HBA 5, HBD 1, PSA 95.05, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)c(Cl)cc1Cl
InChIKey: VMDQSCJPYHQIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.18, ALogP 1.72, HBA 5, HBD 1, PSA 95.05, QED 0.86
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(Cl)s3)cc21
InChIKey: QRWURIWWBKIGEH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 319.82, ALogP 3.51, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: JODYOFYIDDSENP-PGUUIULWSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1589.8
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1[C@H]1CC[C@H](C(=O)N(C)C)CC1
InChIKey: GQFLOOQWHKMIIX-MISYRCLQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.62, ALogP 6.81, HBA 5, HBD 1, PSA 67.35, QED 0.38
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: RFHOITXXXIKXFJ-FPWPIVABSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1017.68
Compound (SMILES): O=C(c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1C1CC1)N1CCC1
InChIKey: QJLMQEVUZVRLFG-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.33, ALogP 1.07, HBA 6, HBD 1, PSA 88.29, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: PPCNXZVBGIANOM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 671.71, ALogP 6.69, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC2(CCCC2)C1
InChIKey: DHHYICHNVPEADB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 314.21, ALogP 4.11, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCOP(=O)(OCC)C1N=CC2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: BXJNWHVUCMPYQT-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 350.31, ALogP 2.47, HBA 6, HBD 0, PSA 85.27, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(F)nc4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HASBRUVXXAPDLT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.54, ALogP 2.14, HBA 10, HBD 1, PSA 117.31, QED 0.37
Compound (SMILES): N#Cc1cccc(CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)c2)n2cnnc2)c1
InChIKey: KIWLRZRZNUFVSV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 73.17 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.41, ALogP 4.19, HBA 7, HBD 0, PSA 100.88, QED 0.36
Compound (SMILES): c1ccc(Cn2c(CCc3c[nH]cn3)nnc2Cc2c[nH]c3ccccc23)cc1
InChIKey: YDWPFEGWZFUEEB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.47, ALogP 3.91, HBA 4, HBD 2, PSA 75.18, QED 0.45
Compound (SMILES): O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC(c2cccnc2)C1
InChIKey: BXJQNJNBPGVHBT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length recombinant human NAMPT using N15-NAM as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by LCMS analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 412.45, ALogP 3.51, HBA 4, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CCc4cccnc4C3)c2)ncn1
InChIKey: YZOJDKNJDCKQDY-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 < 100 nM (pChEMBL 7)
Descriptors: MW 361.41, ALogP 2.32, HBA 6, HBD 1, PSA 94.23, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)c1
InChIKey: WOMLNSKRAQZIPG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 528.66, ALogP 5.1, HBA 8, HBD 2, PSA 82.2, QED 0.37
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant kappa opioid receptor expressed in rat RBL cell membranes incubated for 60 mins
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): CNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cccc(Cl)c1F
InChIKey: NDRTUAJATMBOBN-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.71, ALogP 0.54, HBA 6, HBD 4, PSA 116.22, QED 0.61
Compound (SMILES): COC(C)(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: AKELOESQUAWOOK-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.96, ALogP 2.98, HBA 6, HBD 2, PSA 83.3, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(c1C)N(C)[C@H](C)C(=O)N2C
InChIKey: LIKYTNILILNGFQ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 3.15, HBA 6, HBD 2, PSA 85.35, QED 0.74
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)N1CC[C@H]1C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: ULOROYVAPJRYGU-HVTWWXFQSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 638.78, ALogP -3.38, HBA 9, HBD 11, PSA 311.96, QED 0.04
Compound (SMILES): c1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccncc4)c23)cc1
InChIKey: SFZCOBFSRLCANY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.53, ALogP 5.39, HBA 7, HBD 2, PSA 88.19, QED 0.35
Compound (SMILES): Clc1ccc(C#Cc2nc(NCCc3ccccc3)c3nc[nH]c3n2)s1
InChIKey: ZJBSNCPQNNTTRY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Cimetidine from human H2 receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.88, ALogP 4.12, HBA 5, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: OGZIMBYMTVHUNT-QFEZKATASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 514.63, ALogP 5.64, HBA 5, HBD 2, PSA 82.63, QED 0.23
Compound (SMILES): Cc1c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2n1C
InChIKey: YFBARGDOWKKSML-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 442.52, ALogP 5.89, HBA 5, HBD 0, PSA 52.19, QED 0.34
Compound (SMILES): Cl.Nc1nc(N)c(-c2ccccc2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1
InChIKey: RMKGZASQRNJAAJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 34.84 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.51, ALogP 3.95, HBA 7, HBD 3, PSA 133.58, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c1C
InChIKey: AREKXOZJCMAGAI-GOSISDBHSA-N
Target: Botulinum neurotoxin type E (SINGLE PROTEIN), Clostridium botulinum
UniProt: Q00496
Assay: Inhibition of Clostridium botulinum BoNT/E light chain using GFP-tagged VAMP2/SNAP-25 (Ala128 to Gly206 residues) as substrate after 15 mins by GFP based micro plate reader method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.54, ALogP 3.08, HBA 6, HBD 2, PSA 110.41, QED 0.58
Compound (SMILES): O=C1C(O)=C(Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc21
InChIKey: KKCMDEWZFISKHC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.3, ALogP 2.72, HBA 6, HBD 2, PSA 84.86, QED 0.88
Compound (SMILES): O=c1[nH]cc(S(=O)(=O)Nc2cccc(-c3cn(-c4ccc(Cl)cc4)nn3)c2)c(=O)[nH]1
InChIKey: ZVKKHPPAHPDWOL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 444.86, ALogP 1.77, HBA 7, HBD 3, PSA 142.6, QED 0.43
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc5cccnc45)ccc1c23
InChIKey: WEQBKOVLVSRJIT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 328.6 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.44, ALogP 3.78, HBA 4, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): NCc1cc(Nc2cccc(C(=O)Nc3ccccc3)c2)n2ccnc2n1
InChIKey: MIXNDBUHXTXJSA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 358.41, ALogP 3.18, HBA 6, HBD 3, PSA 97.34, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)c(OC)c1
InChIKey: HVSVZIDVZAYQJX-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.42, ALogP 3.87, HBA 8, HBD 2, PSA 86.12, QED 0.53
Compound (SMILES): CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
InChIKey: SOVXLYSJCWCCKH-HABHWETFSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 846.99, ALogP -3.64, HBA 11, HBD 10, PSA 323.29, QED 0.06
Compound (SMILES): CCN(C(C)=O)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1
InChIKey: JLTMTIKOPCSSMO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH1 NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 621.67, ALogP 5.86, HBA 7, HBD 2, PSA 126.66, QED 0.21
Compound (SMILES): O=C(c1c(O)cccc1Cl)N1CCC2(CCC2)C1
InChIKey: QZPRXSWPRRFUOX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 265.74, ALogP 3.06, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)CN(c2ccc(OC)cc2)CN=3)cc1
InChIKey: HSBOMIZKJGZCMT-WOJGMQOQSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.46, ALogP 1.81, HBA 7, HBD 0, PSA 56.06, QED 0.69
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(C3CC3)nnc2[C@H]1c1ccccc1
InChIKey: ROFJGLWXJONZPU-GOSISDBHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 446.86, ALogP 5.07, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(-c2cccnc2)cc1)c1ccc2cn[nH]c2c1
InChIKey: WNMQXKGHTAYKTN-HNQUOIGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.54, ALogP 3.21, HBA 5, HBD 3, PSA 99.77, QED 0.35
Compound (SMILES): CC(Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: BJRSWSMLWOGTOZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.43, ALogP 4.31, HBA 7, HBD 0, PSA 79.13, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(SC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: TYPSOIIHMJUGPN-PLWWYIFASA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.39, ALogP -0.46, HBA 11, HBD 3, PSA 168.47, QED 0.51
Compound (SMILES): COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1Cl
InChIKey: NVLNKAKJSIQPMJ-HTUFRPJOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 599.05, ALogP 5.92, HBA 6, HBD 1, PSA 98.19, QED 0.42
Compound (SMILES): Cc1cccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1
InChIKey: XYVDRUOIHMNQSK-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.81, ALogP 2.57, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): COc1cc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc(F)c1OC
InChIKey: DSFYAKSOPUSCOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.34, ALogP 4.04, HBA 9, HBD 0, PSA 97.32, QED 0.41
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: BZQNVNRSYZCYFC-ZSQFBXSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 643.69, ALogP 2.43, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): COc1cc(-c2cn(C)cn2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl.Cl
InChIKey: DGTMUGDAEJDDNE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.45, ALogP 1.84, HBA 8, HBD 1, PSA 100.1, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(-c3ccsc3)ccnc2c1O
InChIKey: VIQKODUNDOZSLL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.34, ALogP 3.63, HBA 4, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
InChIKey: DZYJFGXCMUYKRB-OAHLLOKOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp120-mediated cell-cell fusion between HIV1 ADA infected human H9 cells to human TZM-bl cells transmitting cells treated for 1 hr followed by washout cells incubated 24 hrs with acceptor cells by luciferase reporter gene based CXCR4 tropic assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.42, ALogP 3.08, HBA 5, HBD 4, PSA 104.03, QED 0.5
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3ncns3)CC2)CC1
InChIKey: YOARLQVFXZCGDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.53, ALogP 3.18, HBA 7, HBD 0, PSA 54.38, QED 0.82
Compound (SMILES): CNc1cc(Nc2cccn(C3CC3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: MKDDBILYVZEWJS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 379.42, ALogP 1.9, HBA 8, HBD 3, PSA 105.35, QED 0.6
Compound (SMILES): O=C(CCN1CCC(OC2CCC2)CC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: RJLSRZPUMPTHPM-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 497.69, ALogP 4.43, HBA 8, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): O=C(O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIKey: JAWOLYIAGCXUQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.82, ALogP 5.8, HBA 4, HBD 1, PSA 72.19, QED 0.49
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)c1cc(O)no1
InChIKey: KERQYJRIOWQKLA-LREOWRDNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.21, ALogP 1.49, HBA 9, HBD 3, PSA 170.72, QED 0.19
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccon2)C(C)C)cc1
InChIKey: HQSWSDWYNGRIOF-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.43, ALogP 2.88, HBA 5, HBD 1, PSA 84.67, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: OQNHMYXOFIWVKU-MRKUCCMISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 3660.41
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: PYGTZVRFDCFIIR-IYARVYRRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.57, ALogP 5.02, HBA 9, HBD 3, PSA 119.71, QED 0.37
Compound (SMILES): CCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: QMYNFWNAWHISRX-JGHKVMFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.01, ALogP 4.66, HBA 5, HBD 2, PSA 105.47, QED 0.48
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)C(O)c1cnc(N)nc1
InChIKey: AMFJHDFUEBXNMP-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 499.32, ALogP 2.83, HBA 9, HBD 3, PSA 138.87, QED 0.53
Compound (SMILES): COc1ccc(N(CCCCc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: BVLGWCJUWAMZJB-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 466.59, ALogP 3.82, HBA 7, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC5CC5)CC4)cc3)ccc2Cl)c1
InChIKey: GWETZOBRIHQHJM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 504.03, ALogP 5.93, HBA 6, HBD 2, PSA 69.73, QED 0.35
Compound (SMILES): CC1=NC(N[C@H]2CCc3ccccc32)=NCN1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: FLLFSBMBOFWJMN-DEORAPPZSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant human NAE using GST-tagged Ubc12 and Flag-tagged Nedd8 incubated for 105 mins by HTRF assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 452.54, ALogP -0.85, HBA 10, HBD 5, PSA 161.87, QED 0.37
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1
InChIKey: KIEPZORXEPSEIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 410.46, ALogP 1.92, HBA 6, HBD 3, PSA 145.24, QED 0.59
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: SUVUEHKSVZOZQO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.36, ALogP 4.01, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](N)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.O=C(O)C(F)(F)F
InChIKey: SXCYORRQBGIHCT-NTNLIPOVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 667.81, ALogP 1.17, HBA 8, HBD 7, PSA 198.77, QED 0.16
Compound (SMILES): COc1ccc(CN2CCOCC2)cc1-c1cccc(Cl)c1
InChIKey: RRUFFDJORCFVQB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 317.82, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN(C(=O)CCNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIKey: VCUSHPMBOUAOFU-AATRIKPKSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.89, ALogP 1.5, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(O)nc(N)nc21)S(=O)(=O)c1ccc(N)cc1
InChIKey: IZEIBHBKAXBAGA-FCHUYYIVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 582.69, ALogP 1.13, HBA 11, HBD 5, PSA 202.58, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)O
InChIKey: PGFZKZFNAUHSSN-OVFPPFNJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1712.14
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)o1)c1ccc(F)cc1
InChIKey: JXHPDNFPJSMXBO-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.31, ALogP 3.51, HBA 4, HBD 1, PSA 68.02, QED 0.94
Compound (SMILES): CSc1nnc(CCCO)n1-c1ccc(C(F)(F)F)cc1
InChIKey: OTBKUUBYGBXYER-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 317.34, ALogP 2.93, HBA 5, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: FUKYOUPQDCPDHP-TUCAGSJHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 808.94, ALogP -4.1, HBA 12, HBD 13, PSA 339.89, QED 0.05
Compound (SMILES): COC(=O)[C@H]1COC(=O)C2=C(C)C[C@@H](O)[C@@H]21
InChIKey: DWVPHQXOFWUBOQ-OOZYFLPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 5 mins for 30 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 226.23, ALogP 0.03, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): Nc1cc(OCc2ccccc2-n2cccn2)c2nn[nH]c2n1
InChIKey: IEXDMXWCGVLDLH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 307.32, ALogP 1.7, HBA 7, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3F)[nH]n2)C1
InChIKey: FYKJNMJDNJBBBE-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 299.31, ALogP 1.5, HBA 4, HBD 2, PSA 84.81, QED 0.84
Compound (SMILES): Cc1cc(C2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2cccc(F)c2)ccc1Br
InChIKey: DQQFHGDXFMCOHM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 477.36, ALogP 4.81, HBA 5, HBD 0, PSA 61.19, QED 0.51
Compound (SMILES): N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)C[C@@]2(O)CO)cc1
InChIKey: OUYMKZPBVOUUOB-RBUKOAKNSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 mins followed by agonist addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 481.94, ALogP 0.65, HBA 8, HBD 2, PSA 159.56, QED 0.63
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(C)(C)C)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: XKEUBOPSBXBIEK-SFHVURJKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 470.6, ALogP 2.73, HBA 6, HBD 2, PSA 143.01, QED 0.61
Compound (SMILES): CCCCc1nc(C2CC2)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ODIRGNPVJXPGMV-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 533.74, ALogP 6.48, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc(Br)cc1)C(C)=O
InChIKey: MSTQIMXHUGEUJI-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 266.14, ALogP 2.43, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccc2cc(-c3nc(C(=O)NC(=N)N)c(N)nc3N)oc2c1
InChIKey: SRWPULZHZGLGIJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 341.33, ALogP 0.69, HBA 8, HBD 5, PSA 179.16, QED 0.34
Compound (SMILES): COc1ccccc1NC(=S)NNC(=O)c1ccccc1O
InChIKey: DWZZOWROCWRPRH-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 317.37, ALogP 2.03, HBA 4, HBD 4, PSA 82.62, QED 0.51
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cncc(C(F)(F)F)c4)cc3s1)CCNC2
InChIKey: ZHNHLDGUQNOBEX-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.65, ALogP 5.32, HBA 8, HBD 3, PSA 88.17, QED 0.24
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(=O)O)nc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: FISMMKWCBDFTBO-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 420.25, ALogP 3.23, HBA 5, HBD 2, PSA 93.45, QED 0.68
Compound (SMILES): CNCc1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1
InChIKey: AOIMBJBYHPHQKN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.41, ALogP 3.19, HBA 2, HBD 3, PSA 53.84, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: BDLRDSTUCOMOLP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.54, ALogP 1.62, HBA 6, HBD 1, PSA 104.19, QED 0.77
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OROGHLMOHVPDQA-RYTXGVNHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 683.97, ALogP 8.72, HBA 5, HBD 3, PSA 130, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KMFSZOYCGYIVSI-AURONRIPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1576.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c(C)c1
InChIKey: VQKFFRNIIRUXRA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.51, ALogP 5.62, HBA 3, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): Fc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3c2cccc3P(c2ccccc2)c2ccccc2)cc1
InChIKey: IRWNICGRWRYAKN-JSOSNVBQSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 5 mins by agarose gel electrophoresis
Measurement: IC50 = 42180 nM (pChEMBL 4.380000114440918)
Descriptors: MW 487.56, ALogP 7.27, HBA 1, HBD 1, PSA 12.03, QED 0.26