lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2cc(O)cc(O)c2)cc1Cl
InChIKey: PRJQRQAJTHQELK-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.22, ALogP 5.51, HBA 4, HBD 4, PSA 89.79, QED 0.47
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1[O]
InChIKey: SLYMRFHIVVKAEL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 631.13, ALogP 7.11, HBA 7, HBD 4, PSA 131.18, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3cc(-c4ccccc4)c(=O)oc3c1)CC2
InChIKey: ATJXBTDVXJXQOE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.61, ALogP 6.08, HBA 6, HBD 0, PSA 61.14, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IZJDNTKMHKQKEH-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 403.45, ALogP 1.48, HBA 7, HBD 1, PSA 91.53, QED 0.56
Compound (SMILES): COc1cc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(C)O)C4)cc(OC)c1
InChIKey: HAXTZLKLKPSLQF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.55, ALogP 2.37, HBA 8, HBD 1, PSA 93.89, QED 0.61
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(NC(=O)NCc4ccccc4)cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: RXGOWVKVRRHAND-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 483.96, ALogP 5.64, HBA 4, HBD 3, PSA 91.29, QED 0.3
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C(=O)O)=C\C[C@@H]12
InChIKey: SQPAMJOSHZSSOT-IPNGRVRVSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.54, ALogP 5.74, HBA 2, HBD 1, PSA 54.37, QED 0.63
Compound (SMILES): Cc1cc(C(C)(C)C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: NBCJHBQAUHQOHK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.78, ALogP 5.43, HBA 7, HBD 2, PSA 99.15, QED 0.3
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)c2cccnc2)c2cn[nH]c2c1
InChIKey: OFYNYVHMYAQAHK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.45, ALogP 3.83, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(COCC)cc(S(N)(=O)=O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: DLMIHDLAJGAHHF-RCZVLFRGSA-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 577.7, ALogP 2.56, HBA 8, HBD 4, PSA 181.02, QED 0.07
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(-c3ccccc3Cl)cc2)C1
InChIKey: AXVYZYVUYXNNRL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 325.8, ALogP 3.29, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): COc1c(OCCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: XKVRHFLNEQNLLZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 547.69, ALogP 7, HBA 7, HBD 1, PSA 81.37, QED 0.17
Compound (SMILES): COc1ccc(-c2nn3c(=O)c(-c4ccc5ncccc5c4)c(C)[nH]c3c2-c2ccccc2)cn1
InChIKey: DHIZNQJWEFEVFY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.51, ALogP 5.28, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(S(C)(=O)=O)n1
InChIKey: LDLXAEXXZVUPIF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.55, ALogP 3.55, HBA 8, HBD 0, PSA 98.17, QED 0.37
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1
InChIKey: BONPUIIXEQMVJK-UNXLUWIOSA-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 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 328.24, ALogP 1.56, HBA 8, HBD 3, PSA 170.47, QED 0.33
Compound (SMILES): CCC(Sc1nc2ncccc2o1)C(=O)Nc1c(C)cc(C)cc1C
InChIKey: ZESCNBRWSTZTGH-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 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.46, ALogP 4.66, HBA 5, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3[nH]cnc3c2)c(C(N)=O)c1N
InChIKey: OVGMXNKRCZOXEK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 298.35, ALogP 1.86, HBA 5, HBD 3, PSA 115.61, QED 0.67
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(C)cc2)CC1
InChIKey: SAKPNVZTNJAFLP-HJWRWDBZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 19162.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 239.36, ALogP 3.35, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COCC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)C(C)C1
InChIKey: PMMIOXVZKGJIMH-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 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 458.95, ALogP 3.36, HBA 7, HBD 0, PSA 68.54, QED 0.56
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN[C@H]2C
InChIKey: PUPGWPJBZVVMET-LBPRGKRZSA-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 448.59, ALogP 3.94, HBA 7, HBD 3, PSA 75.28, QED 0.46
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccnc(-c2ccccc2)n1
InChIKey: ABHWJOXUPLKNJM-QGZVFWFLSA-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 413.48, ALogP 1.99, HBA 6, HBD 3, PSA 124.52, QED 0.16
Compound (SMILES): CC(C)CN(C(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIKey: PNJLKAMVABNGGQ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 635.94, ALogP 8.44, HBA 4, HBD 3, PSA 115.39, QED 0.16
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cccc(-c5ccccc5)c4)ncn3)c2)cc1
InChIKey: NDCIHUPRPPFTMY-OVCLIPMQSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 568.68, ALogP 6.86, HBA 6, HBD 3, PSA 99.25, QED 0.16
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4c(Cl)c(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: GCQKEQDSMGKZCL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.92, ALogP 5.83, HBA 5, HBD 1, PSA 69.28, QED 0.36
Compound (SMILES): NCC1(O)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
InChIKey: ZNCBLNKUOFDECU-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 405.29, ALogP 2.48, HBA 7, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: XDQSFVRYGKGMFJ-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 705.56, ALogP 6.08, HBA 5, HBD 2, PSA 107.02, QED 0.07
Compound (SMILES): Fc1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ACYYAKYCHSRGFX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.34, ALogP 5.84, HBA 4, HBD 1, PSA 29.33, QED 0.4
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)c(F)c1
InChIKey: ZOWIRJGQDHKVHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 62.04 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.49, ALogP 2.49, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): Cc1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)co1
InChIKey: CAUAJUDKMQSKKZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.43, ALogP 4.43, HBA 6, HBD 1, PSA 91.39, QED 0.63
Compound (SMILES): Cc1c(C(N2CCC(C(F)(F)F)CC2)C(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: MDDXRNQNKLBVBU-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.4, ALogP 3.63, HBA 5, HBD 1, PSA 66.81, QED 0.73
Compound (SMILES): CN1CCc2ccc(OCCCCN3CCOCC3)cc2C1=O
InChIKey: SBVKRJPJWWKJEM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.42, ALogP 1.81, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCC(F)F)cc21
InChIKey: JHNTVBLWBSVCFR-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 457.43, ALogP 4.13, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)Nc2ccccc2)cc1
InChIKey: OPYJUTMAFLOVSH-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.63, ALogP 1.88, HBA 5, HBD 5, PSA 145.5, QED 0.31
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CCCCCN3C(=O)CC(SCCCN[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccccc5)NC4=O)C3=O)C1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: BYQLSFHKZHYXQV-YNOZIUFFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 2553.52
Compound (SMILES): O=C(Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)[C@@H](c1cccc(OC(F)(F)F)c1)N1CCC1
InChIKey: UKMGKJMWJSTMMW-CRAIPNDOSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.54, ALogP 3.3, HBA 10, HBD 2, PSA 108.4, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)CC(=O)NC(C)(C)C)cc1
InChIKey: IDDIOKKCLKTPHK-XUZZJYLKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome beta 5i (unknown origin) after 1 hr by cell based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 566.72, ALogP 3.31, HBA 5, HBD 4, PSA 133.47, QED 0.28
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCCC3)c2C(F)(F)F)n1
InChIKey: ZBXPGLSARBBOEH-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.32, ALogP 1.96, HBA 5, HBD 2, PSA 92.67, QED 0.88
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(OC)nc1
InChIKey: WAEYWKWSXPSJHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of tracer 222 binding to recombinant human His-tagged TAK1 (437 to 504 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 536.64, ALogP 4.91, HBA 9, HBD 3, PSA 107.54, QED 0.26
Compound (SMILES): COCCNc1nc(NCCc2c[nH]c3cc(OC)ccc23)nc2[nH]cnc12
InChIKey: ZLXTVKVQNMMHRR-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 mins using IP6 as substrate in presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 381.44, ALogP 2.56, HBA 7, HBD 4, PSA 112.77, QED 0.33
Compound (SMILES): C#CCNC1CCc2c(OCCc3cc(NC(=O)c4ccccc4)ccc3Cl)cccc21
InChIKey: FZASRGIDKHNRJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.96, ALogP 5.42, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): COP(=O)(Nc1cc(-c2ccc(C#CC3CC3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: TXTBERAUNSAOAL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 465.51, ALogP 6.07, HBA 4, HBD 2, PSA 75.63, QED 0.34
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(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: QHSSIBMPSJKXFE-SWRQMZPYSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1775.05
Compound (SMILES): Cc1c(NC(=O)c2cc(CNCCNS(C)(=O)=O)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VRHXGZSCGZYRQJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 987.8 nM (pChEMBL 6)
Descriptors: MW 536.61, ALogP 2.37, HBA 9, HBD 3, PSA 135.95, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(N)=O)C(C)C
InChIKey: BPSAKQIVXDLUOJ-KLOZSTBUSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1523.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: CVCLWRHUFDCDLK-KGSCVCOFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 644.82, ALogP 4.98, HBA 6, HBD 3, PSA 165.66, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21
InChIKey: AJJYRWYJJMMKIT-FNORWQNLSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.33, ALogP 2.23, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: OQEQKIYPXDJWHW-VEAMZEBPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 680.89, ALogP 3.03, HBA 8, HBD 3, PSA 138.6, QED 0.23
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIKey: HCCPRPIMAROCOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 4159 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.54, ALogP 5.97, HBA 4, HBD 0, PSA 36.28, QED 0.56
Compound (SMILES): O=C1NCCn2c(-c3ccc(CN4CCCCC4)cc3)nc3cncc1c32
InChIKey: PXRMBQQQUKXLOM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 361.45, ALogP 2.83, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cncc(-c2ccc(P(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: YOPWKNLEPGIXMZ-WIYYLYMNSA-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 565.56, ALogP 1.97, HBA 8, HBD 5, PSA 191.28, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: WPDQGDJJVZFPTQ-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.26
Compound (SMILES): COc1ccc(Nc2nc(N(CC(C)C)CC(C)C)ncc2F)cc1Cl
InChIKey: DWVCDIMZINSTNN-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.9, ALogP 5.14, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)O[C@H](C)C4)cc12
InChIKey: BXMBAARDPRZROY-DMZKTXOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.88, ALogP 5.07, HBA 5, HBD 1, PSA 75.86, QED 0.5
Compound (SMILES): COc1cc(F)c(OCCNc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIKey: IXKGKLRRDBFQDW-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 harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.82, ALogP 3.57, HBA 7, HBD 1, PSA 70.43, QED 0.59
Compound (SMILES): COc1cccc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc3c2OCO3)n1
InChIKey: HNLXEIWQRWVUSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 580.48, ALogP 5.11, HBA 8, HBD 1, PSA 86.17, QED 0.29
Compound (SMILES): O=C(O)CC12CCC(c3ccc(-c4ccc(Nc5nnc(C6CCC6)o5)cn4)cc3)(CC1)CO2
InChIKey: CQDYBKWJJPPSNB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human his-tagged DGAT1 expressed in Sf9 insect cells using oleoyl-CoA and diolein as substrates incubated for 30 mins by LC/MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.53, ALogP 5.2, HBA 7, HBD 2, PSA 110.37, QED 0.5
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1
InChIKey: COYZZJWDMBACOZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation pre-incubated for 20 mins followed by pheophorbide A addition and measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 417.46, ALogP 3.38, HBA 6, HBD 0, PSA 73.66, QED 0.61
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC[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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: LEVQINSPHCIVBH-QHVIXFBOSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1761.98
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCN(CC(F)(F)F)CC1
InChIKey: BMWRSPUTDUSKJG-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 396.33, ALogP -0.08, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCC(F)(F)CC3)cc2n1
InChIKey: OKLWOJCIBZHKCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.45, ALogP 4.43, HBA 4, HBD 1, PSA 59.22, QED 0.7
Compound (SMILES): Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GEJSXHIYLBBIKS-LWPKXAGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using varying levels of Tos-Gly-Pro-Arg-AMC-TFA as substrate by fluorescence based Michaelis-Menten equation analysis
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.45, ALogP 0.84, HBA 5, HBD 3, PSA 114.34, QED 0.7
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc43)c2C)n1
InChIKey: YDIDBAHZSUSPJL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.37, ALogP 1.78, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CCC(c1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)ccc12)C(C)(C)C
InChIKey: KTFUCXLQZYBMAW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.52, ALogP 3.94, HBA 4, HBD 1, PSA 68.17, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5Cl)c5ccccn5c4=O)C3)c2c1
InChIKey: GRTMBFNEAOAQJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 557.09, ALogP 5.93, HBA 6, HBD 1, PSA 71.74, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2
InChIKey: LYXHXGYOULPEHQ-HBKJHRGCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1605.91
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: URGIIUXIZICBQS-ASMAMLKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.08, ALogP 5.52, HBA 4, HBD 4, PSA 95.83, QED 0.21
Compound (SMILES): Fc1cc(Cl)ccc1Cn1c(NCc2ccco2)nc2ccccc21
InChIKey: XFAHTPYWKUWKQZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 355.8, ALogP 5.08, HBA 4, HBD 1, PSA 42.99, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1COC2
InChIKey: SBMPSFXAPOIMQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.59, ALogP 3.96, HBA 8, HBD 2, PSA 126.39, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IESDGNYHXIOKRW-YXMSTPNBSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated VEGF-A165 binding to recombinant NRP1 (unknown origin) measured after 2 hrs by competition binding assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.6, ALogP -2.87, HBA 8, HBD 9, PSA 249.98, QED 0.06
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CC(C)CN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: BXCVCPISNXGTQU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 677.63, ALogP 8.18, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccccc2)C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RRXUMIHVJXZUFJ-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 637.56, ALogP 5.06, HBA 5, HBD 2, PSA 107.02, QED 0.08
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: HHWOPYJJCIJJQS-KUXCXQDQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 56580 nM (pChEMBL 4.25)
Descriptors: MW 542.72, ALogP 3.38, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): O=C(CCNCC1CCOCC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: GYPJTLKZIOLTKF-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 457.63, ALogP 3.41, HBA 8, HBD 3, PSA 88.17, QED 0.47
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1F)c1ccncc1
InChIKey: VYCTVOZGOLCXKB-JXMROGBWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 263.29, ALogP 2.67, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MIPTUWSFECRMPF-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 501.96, ALogP 1.32, HBA 8, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): O=CN(CCc1ccccc1)C(C(=O)NC12CC3CC(CC(C3)C1)C2)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIKey: WVLFJQVVVNIWHF-UHFFFAOYSA-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 534.06, ALogP 5.35, HBA 3, HBD 3, PSA 102.5, QED 0.32
Compound (SMILES): Cc1cc(C)cc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)c1
InChIKey: RHCJPKHEGDVEFQ-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 386.28, ALogP 6.72, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3O)nc3c2ncn3C)CC1
InChIKey: HFKPILBAUKNYJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.39, ALogP 1.49, HBA 7, HBD 1, PSA 70.31, QED 0.77
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cccnc2)C1=O
InChIKey: YZRWEXVUGCIGMS-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.34, ALogP 1.6, HBA 5, HBD 1, PSA 103.16, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc(C3=CCOCC3)n2)cc1
InChIKey: DDOFYTCIAAOFGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 3.09, HBA 4, HBD 2, PSA 76.14, QED 0.91
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: QNSFPQBLKCUPNE-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 391.46, ALogP 2.68, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): CN1CCc2c(sc3nc(-c4ccccc4)[nH]c(=O)c23)C1
InChIKey: NHNFXTLYWMRDIM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 2.64, HBA 4, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C=C2CCN(C#N)C2)cc1Cl
InChIKey: VHQWHRUTWDTZDG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 275.74, ALogP 2.7, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JSHMMECGDBBZOM-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 518.56, ALogP 1.21, HBA 9, HBD 1, PSA 138.56, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(OC)cc1
InChIKey: ZKTMFLSRVUVBDS-PNVJSVLSSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 29020 nM (pChEMBL 4.539999961853027)
Descriptors: MW 767.75, ALogP 1.82, HBA 19, HBD 0, PSA 224.79, QED 0.19
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(C)(C)C)nn4C(C)(C)C)n3)cc2F)cn1
InChIKey: IEKKCZYIOIEFBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.6, ALogP 6.44, HBA 7, HBD 1, PSA 60.56, QED 0.39
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3cncnc3)cc2n1
InChIKey: FSOQPSFUXJHIMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.4, ALogP 3.57, HBA 6, HBD 1, PSA 90.99, QED 0.57
Compound (SMILES): Nc1n[nH]c(SCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1
InChIKey: OVVREYPYSLBAOA-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 2.01, HBA 9, HBD 4, PSA 159.23, QED 0.34
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: FNYVHRVKMVFVPO-ICQXYBJGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 668.8, ALogP 4.26, HBA 7, HBD 3, PSA 174.89, QED 0.08
Compound (SMILES): OCc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: QHHUTGUKHPGDBA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.76, ALogP 2.95, HBA 4, HBD 1, PSA 50.42, QED 0.81
Compound (SMILES): N#Cc1cccc2c1nnn2CC1CC1
InChIKey: WNMOMZLVXXGCPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 198.23, ALogP 1.71, HBA 4, HBD 0, PSA 54.5, QED 0.74
Compound (SMILES): Cc1csc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)c1
InChIKey: ANPHNJXCKYCPNS-KRWDZBQOSA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 330.41, ALogP 1.84, HBA 4, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): c1ccc2[nH]c(SCCSc3nc4ccccc4[nH]3)nc2c1
InChIKey: UNRLFDLJCJWWFG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by Ellman's method
Measurement: IC50 = 3026 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.45, ALogP 4.32, HBA 4, HBD 2, PSA 57.36, QED 0.42
Compound (SMILES): CC(C)Nc1nc(Nc2cccc(F)c2)nc(-c2nc(C(F)(F)F)cs2)n1
InChIKey: HUUVMRRBTGPHRV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 398.39, ALogP 4.72, HBA 7, HBD 2, PSA 75.62, QED 0.61