lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1
InChIKey: CWZBVLCYXBJJFW-OAHLLOKOSA-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 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.02, ALogP 3.67, HBA 8, HBD 1, PSA 112.29, QED 0.37
Compound (SMILES): O=C(CCNCc1noc2c1CNCC2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: HRFKGJNRMZVRHH-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 6.300000190734863)
Descriptors: MW 495.63, ALogP 2.82, HBA 10, HBD 4, PSA 117, QED 0.29
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: QSEXENQMJGVARI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 312.35, ALogP 2.02, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): N#CN1CC[C@H](CC(=O)Nc2cc(-c3cccc(Cl)c3)no2)C1
InChIKey: DSBRXBQUNFFWBD-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.77, ALogP 3.13, HBA 5, HBD 1, PSA 82.16, QED 0.87
Compound (SMILES): Cc1c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cnn1-c1ccc(Cl)cc1
InChIKey: ZYPVPKSNEMILBL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.89, ALogP 3.17, HBA 5, HBD 1, PSA 81.06, QED 0.71
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C1N
InChIKey: DIDCPXSDZDVMCX-NHCUHLMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 120 mins using APP swedish mutant as substrate by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 484.5, ALogP 2.9, HBA 7, HBD 2, PSA 123.74, QED 0.62
Compound (SMILES): CN(C(=O)CN(Cc1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)c1ccc(F)cc1)c1ccc(C(=O)NO)cc1
InChIKey: CNONRNROPLOWNM-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 561.46, ALogP 3.49, HBA 5, HBD 2, PSA 107.02, QED 0.14
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: FPJUJIPZXRMCBV-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.59, ALogP 4.11, HBA 8, HBD 1, PSA 96.77, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccnc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HSOZCRCSTOGPEN-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 487.55, ALogP 2, HBA 10, HBD 1, PSA 117.31, QED 0.41
Compound (SMILES): Cc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C(N)=O
InChIKey: QYVRLNBNQYDBCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Pfeiffer cells
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 424.87, ALogP 4.39, HBA 5, HBD 3, PSA 109.58, QED 0.44
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C)c(F)c21
InChIKey: ZCKXISVDDOGSPZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.43, ALogP 4.79, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2cccnc2)n(C)c1=O
InChIKey: CGWYHYVZAWWMPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.39, ALogP 0.28, HBA 8, HBD 0, PSA 77.95, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOC[C@H](O)C2)c1
InChIKey: CHNIIKPXQZWJGE-CYBMUJFWSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.86, ALogP 2.25, HBA 5, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NCCF)cc3)c2)CC1
InChIKey: FQKBNOFIDUNBOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 595.69, ALogP 7.29, HBA 5, HBD 3, PSA 100.13, QED 0.2
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(C#N)c2)Oc2cc(Cl)cc(C#N)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: OQBVFNUVHHGDOQ-ULNSLHSMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 748.1, ALogP 4.96, HBA 8, HBD 3, PSA 170.41, QED 0.14
Compound (SMILES): CC1CCCc2c(-c3ccc([N+](=O)[O-])cc3)nc(N)nc21
InChIKey: YHJCDAZUVVFYHJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at recombinant human Gs-coupled H2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by forskolin-stimulation by Glo-sensor assay
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.32, ALogP 3.07, HBA 5, HBD 1, PSA 94.94, QED 0.68
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MGOJNAPDZJKBIU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.64, ALogP 3.96, HBA 5, HBD 0, PSA 22.19, QED 0.56
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCC(O)CC3)cc21
InChIKey: YBQQMITTWNGHAU-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 3.94, HBA 5, HBD 2, PSA 78.59, QED 0.48
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIKey: GQGKMYLGMRBZEJ-INIZCTEOSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 15160 nM (pChEMBL 4.820000171661377)
Descriptors: MW 312.45, ALogP 4.4, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(O)(c2ccccc2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BTFXQDBAIJQECF-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 444.5, ALogP 2.17, HBA 7, HBD 2, PSA 108.52, QED 0.5
Compound (SMILES): N#Cc1cccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIKey: WNLYAIQXOABIJF-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.42, ALogP 4.02, HBA 7, HBD 1, PSA 101, QED 0.48
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccsc2)cc1
InChIKey: MOBMIQREVPBOHP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.1, ALogP 4.99, HBA 5, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): COc1ccc(C2CC(c3ccc(OS(N)(=O)=O)cc3)=NN2C(C)=O)cc1
InChIKey: BFCVJSYGYZNRTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1607.4 nM (pChEMBL 5.789999961853027)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): CCOc1cccc2cc(-c3ccc(C)cc3)c(=O)oc12
InChIKey: LRTCGXDWWJVNBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 280.32, ALogP 4.17, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(C)=O)C4)c1
InChIKey: SMIWFLCSKIEXDF-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.5, ALogP 2.62, HBA 7, HBD 0, PSA 73.66, QED 0.64
Compound (SMILES): NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)n2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H](O)[C@@H]1O
InChIKey: QSJFXZSTIROSSO-SGFXMKMNSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of MraY in Aquifex aeolicus
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 778.86, ALogP 1.34, HBA 16, HBD 6, PSA 246.5, QED 0.05
Compound (SMILES): CC[C@H](C)N(CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)Cc1ccccc1.Cl
InChIKey: SWTWDDGIVUKIRP-FERBBOLQSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.71, ALogP 5.69, HBA 7, HBD 2, PSA 70.15, QED 0.31
Compound (SMILES): COc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)ccn1
InChIKey: FQEPCJPFDUTNJU-ZUIZJCIVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.54, ALogP 6.04, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(C)cc1
InChIKey: RPZHLWQWQFZNSB-AEFFLSMTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.45, ALogP 1.91, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)cn2C
InChIKey: ONLCOFDPKYLRPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 519.54, ALogP 5.97, HBA 6, HBD 2, PSA 101.9, QED 0.29
Compound (SMILES): Cc1cc(C)c2c(N)c(C(O)c3ccc(F)cc3F)sc2n1
InChIKey: FOZYSBFIWWIDKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 3.86, HBA 4, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): CCCP(=O)(NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)OCC
InChIKey: GIHGSTZNTOVQHU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 507.3, ALogP 4.25, HBA 8, HBD 4, PSA 133.9, QED 0.08
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](CC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)Cc1c[nH]c2ccccc12)C(C)C
InChIKey: YKAIJHYKZJKJOU-ZNUQHCMVSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1734.04
Compound (SMILES): N#Cc1nn(C2CCNCC2)cc1-c1ccc(Cl)c(NC(=O)c2coc(N)n2)c1
InChIKey: JUNVCEXHDXIKPY-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.85, ALogP 2.82, HBA 8, HBD 3, PSA 134.79, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(F)c1
InChIKey: HVTXRORQGFKKQP-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4c(OC)cccc4OC)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: YVSPROVAUJSGMA-JAHJGGRVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 770.87, ALogP 5.48, HBA 14, HBD 2, PSA 182.58, QED 0.12
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: MLVWIMWCBNNHLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 452.51, ALogP 3.34, HBA 5, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): COc1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1OC
InChIKey: QINJARWVAYXSLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 361.41, ALogP 3.42, HBA 7, HBD 1, PSA 73.57, QED 0.57
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](OS(=O)(=O)NC(N)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: WVEQNIAZNVVQQB-ZEZDXWPOSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.68, ALogP 6.22, HBA 4, HBD 2, PSA 98.49, QED 0.35
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: AGDGJKFKCMAGJI-YTFSRNRJSA-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 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.57, ALogP 1.59, HBA 9, HBD 3, PSA 167.3, QED 0.31
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(-c2cnc3cnccn23)cc(C(C)(C)C)c1
InChIKey: BWLUTMGITQVVDZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 542.61, ALogP 8.19, HBA 4, HBD 1, PSA 59.29, QED 0.24
Compound (SMILES): CCCC(F)CN1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)(F)F)C[C@@H]2C)CC1
InChIKey: JXBBOBNZJSUUDJ-BNSZOAOKSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 550.04, ALogP 4.99, HBA 4, HBD 2, PSA 72.88, QED 0.4
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN[C@@H]2C
InChIKey: DTHJJJSMJUGSKT-MRXNPFEDSA-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 507.69, ALogP 4.86, HBA 8, HBD 3, PSA 88.17, QED 0.28
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: JAHUHEDUDMTTTF-COWZOJLOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.64, ALogP 2.81, HBA 6, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): CC(C)(CNC(=O)OC(C)(C)C)CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: WQXZTZZVNQLVNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.51, ALogP 4.05, HBA 7, HBD 2, PSA 101.92, QED 0.63
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4[C@H]3C)c2C)n1
InChIKey: KNGZQZUVWHYXOH-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.42, ALogP 2.33, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: ZBRPBUKYJOIFCH-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 415.59, ALogP 3.78, HBA 7, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: JGZRPGFDKODUGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.6, ALogP 3.22, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4nnc(N)s4)cc32)CC1
InChIKey: SXLBWRHSBQSXNN-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 4.698999881744385)
Descriptors: MW 569.78, ALogP 4.37, HBA 9, HBD 3, PSA 132.16, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)C[C@H]1O
InChIKey: QPZBKBIWNFFUFL-MVKOHCKWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 409.23, ALogP -0.61, HBA 10, HBD 5, PSA 203.14, QED 0.38
Compound (SMILES): C#Cc1cc(C(O)Cc2ccccc2)c2cn[nH]c2c1
InChIKey: TWIGANCDUBIKKE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferric state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 262.31, ALogP 2.82, HBA 2, HBD 2, PSA 48.91, QED 0.71
Compound (SMILES): Nc1nc2c(-c3cccc(Cl)c3Cl)cccc2[nH]1
InChIKey: WUFMSEKSVOGWSM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 278.14, ALogP 4.12, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCCN)c2)o1
InChIKey: IKVAXFICHILDJF-GOSISDBHSA-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-E1 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 531.61, ALogP 1.88, HBA 8, HBD 5, PSA 176.23, QED 0.07
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: QOCFUCTVDZQPNO-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.52, ALogP 3.67, HBA 6, HBD 2, PSA 99.67, QED 0.44
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNc3ccc(-c4nnn[nH]4)cc3)c2-c2nc3ccccc3s2)C1
InChIKey: SVGCAUPWLRZDHW-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 544.71, ALogP 5.41, HBA 9, HBD 3, PSA 111.72, QED 0.24
Compound (SMILES): CCCCNC(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIKey: OHMOLOBFBLCLCN-JJIBRWJFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 3.66, HBA 4, HBD 3, PSA 90.79, QED 0.51
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1
InChIKey: GJBZTFLGUZCUPK-MRXNPFEDSA-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 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 543.05, ALogP 4.06, HBA 8, HBD 1, PSA 112.29, QED 0.34
Compound (SMILES): CCCNc1nc(-c2c[nH]nc2C(F)(F)F)nc2cnccc12
InChIKey: GTDNROOVOBKLDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.29, ALogP 3.26, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: GCVUUWLPSQITQO-VQZZLMDUSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1708.05
Compound (SMILES): CN1CCN(c2cc(NC(=O)[C@@H]3CCCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)ncn2)CC1
InChIKey: KHHRUCJZXIMUHI-UXHICEINSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by fluorescence detection assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.62, ALogP 0.71, HBA 9, HBD 3, PSA 134.24, QED 0.25
Compound (SMILES): CCN1Cc2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@H]1C
InChIKey: YHUNLAFJULVKMR-SNVBAGLBSA-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 6.300000190734863)
Descriptors: MW 372.52, ALogP 4.14, HBA 6, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): C[C@H](NC(=O)CCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: SNJBKGDPEGDTBC-RIYVEMEZSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 712.97, ALogP 7.05, HBA 6, HBD 4, PSA 159.1, QED 0.1
Compound (SMILES): Cc1nnc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1Cc1ccccc1
InChIKey: ZFOORHATDWUXCE-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.52, ALogP 5.32, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCOCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CCC1=C(C)C2=Cc3ccc(-c4ccc(OC)cc4)n3[B-](F)(F)[N+]2=C1C)C(=O)O
InChIKey: ILTKZURTXFBNKJ-OFTNPQFUSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of recombinant human SLC40A1 expressed in human T-REx-293 cells assessed as reduction in ferroportin internalization incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2257.45
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: YAXVHOJMVWQVRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.93, ALogP 4.83, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2C(c2ccc(Br)c(C)c2)CS(=O)(=O)O3)cc1
InChIKey: FJTCNGSKMGLHMK-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 = 13290 nM (pChEMBL 4.880000114440918)
Descriptors: MW 559.87, ALogP 6.13, HBA 6, HBD 0, PSA 70.42, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: MNALDVQJQLZXDP-MYDTUXCISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 631.14, ALogP -0.94, HBA 7, HBD 8, PSA 241.28, QED 0.07
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(N4CCC(O[C@H]5CC[C@H](CC(=O)O)CC5)CC4)nc3)nc2n1
InChIKey: RHXMJSGOEHEACU-UAPYVXQJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 442.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 449.56, ALogP 4.35, HBA 6, HBD 2, PSA 104.23, QED 0.58
Compound (SMILES): c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)[nH]2)cc1
InChIKey: JDGJMPAZCPSUBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 315.42, ALogP 4.5, HBA 1, HBD 3, PSA 43.61, QED 0.45
Compound (SMILES): C[C@H]1CCCn2cnnc2-c2cccc(n2)NC(=O)c2ccccc2O1
InChIKey: RLJLYJODLXFSPU-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.39, ALogP 3.15, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: VCFJTOWZYJLTGB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.4, ALogP 1.45, HBA 7, HBD 1, PSA 91.53, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(C)(=O)=O)nc21
InChIKey: DSAJVVBPDYVJRG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.38, ALogP 2.95, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccccc2N2CCOCC2)ccc1C(=O)O
InChIKey: VSPLOONPBLHREN-WGOQTCKBSA-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 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.51, ALogP 3.39, HBA 6, HBD 2, PSA 96.16, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(OC4CCN(S(=O)(=O)c5cccs5)CC4)cc3n2)cc1Cl
InChIKey: GSRPUQIIRRAEEU-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 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 534.06, ALogP 4.97, HBA 8, HBD 0, PSA 82.37, QED 0.33
Compound (SMILES): COC1(c2ncc(F)cc2-c2cnc(C)s2)C=C(C#N)C(=O)C(C)(C)C1
InChIKey: ZDVFNTWQKWVJEJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.44, ALogP 3.94, HBA 6, HBD 0, PSA 75.87, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: FFGIAMNWBZNVQQ-RWSKJCERSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 495.67, ALogP 4.47, HBA 5, HBD 1, PSA 83.16, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HTJKJQCXFIUXBN-ZHVSQCBYSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1558.77
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(O)c1CC=C(C)C
InChIKey: SSKJQTHORWZWKS-XYOKQWHBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 23590 nM (pChEMBL 4.630000114440918)
Descriptors: MW 420.43, ALogP 5.83, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: AILJISZBVRATFZ-JTZMYIMFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.32, ALogP 4.81, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3C)sc2n1
InChIKey: VWMSIALMGBRESN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 409.56, ALogP 2.88, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Cc1cc(C(O)Cc2ccccc2)c2cn[nH]c2c1
InChIKey: RWHSLFIRIQDQRY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferric state of IDO1 (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 252.32, ALogP 3.15, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): COc1ccc(C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: YRXWOYVIRQDXNF-YPTTYECUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Competitive inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 696.66, ALogP -1.23, HBA 17, HBD 6, PSA 238.59, QED 0.1
Compound (SMILES): COc1ccc2c(=O)cc(CN)oc2c1.Cl
InChIKey: LBASAROUEZOWQG-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 in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 205.21, ALogP 1.26, HBA 4, HBD 1, PSA 65.46, QED 0.8
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: SCBUGOWBKKYVTH-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 525.39, ALogP 5.87, HBA 4, HBD 4, PSA 124.18, QED 0.24
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nc(N)nc(Cl)n5)CC4)cc3n2)cc1Cl
InChIKey: VFEWFVAHYXPUOM-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 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 501.38, ALogP 3.42, HBA 10, HBD 1, PSA 106.93, QED 0.44
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: VFGWBSOLIAYSQU-IUDNXUCKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.59, ALogP 3.8, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2cccnc2Cl)c1
InChIKey: HNDNISZIZQEGJA-VQHVLOKHSA-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 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): O=C1C[C@H](O)[C@@H](CO)OC1NS(=O)(=O)c1ccc(O)cc1
InChIKey: HWGAFMXXXBOMJE-WKAHHKJFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.32, ALogP -1.29, HBA 7, HBD 4, PSA 133.16, QED 0.54
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZFCVKZUQRYLIEF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.49, ALogP 5.33, HBA 4, HBD 0, PSA 62.56, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc2ncsc2c1
InChIKey: UAMPFMAUFBKRCN-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 603.13, ALogP 6.42, HBA 9, HBD 2, PSA 131.26, QED 0.22
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)c3ccccc3)cc21
InChIKey: RMTZHIBJMXNZNJ-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 447.54, ALogP 5.59, HBA 4, HBD 2, PSA 67.15, QED 0.36