lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1c2ccc(OC(=O)NCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIKey: JPHJHFNKNJCMEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 7772 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.53, ALogP 2.61, HBA 6, HBD 1, PSA 57.28, QED 0.82
Compound (SMILES): N#C/C(=C\C=C\c1ccc2c(c1)OCO2)C(=O)OCCc1ccccc1
InChIKey: HYQFLNHEULFMEY-FLGOTCTISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 99.2 nM (pChEMBL 7)
Descriptors: MW 347.37, ALogP 3.66, HBA 5, HBD 0, PSA 68.55, QED 0.35
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3CCO3)cc21
InChIKey: OCDQIYXSFVQKGL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 441.53, ALogP 3.86, HBA 5, HBD 2, PSA 76.38, QED 0.46
Compound (SMILES): Cc1cn2c(CNCCc3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)cc3)nc2s1
InChIKey: JVWJNIUINFFTGD-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.82, ALogP 6.66, HBA 4, HBD 1, PSA 29.33, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2CCN(CC)CC)cc1
InChIKey: FMHDMSQIEOXBJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 5.39, HBA 4, HBD 0, PSA 30.29, QED 0.47
Compound (SMILES): O=C(CCCCCO)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: QLMONPUKNJSOOT-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.46, ALogP 2.73, HBA 6, HBD 2, PSA 100.35, QED 0.28
Compound (SMILES): NC(=O)c1cccc(Nc2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: GRYSLETWCZXACO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 375.46, ALogP 4.15, HBA 6, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): CCCCCn1c(=O)sc2cc(/C(=N\OC)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: WLIYYSIBLUMBEE-YYDJUVGSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 412.6, ALogP 5.82, HBA 5, HBD 0, PSA 43.59, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: PDEVBAGVQISDPH-XLAPETIGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2609.02
Compound (SMILES): Fc1ccc(-n2ncc3c2C=C[C@]2(CCCC=C2c2ccccc2)C3)cc1
InChIKey: BMXRHVHPOUJMAM-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from GR in human IM9 cells after 6 hrs by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.44, ALogP 5.83, HBA 2, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSCc2c(C)noc2C)CC1
InChIKey: UQGBEONMGZIFIX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.49, ALogP 2.88, HBA 6, HBD 0, PSA 58.81, QED 0.77
Compound (SMILES): COc1cc(CC(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc(OC)c1OC
InChIKey: GKTWCSNAWGADPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 357.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.45, ALogP 4.7, HBA 6, HBD 1, PSA 82.82, QED 0.47
Compound (SMILES): NCCc1nc2cc(Cl)ccc2s1
InChIKey: WLRNHOUULSVXDQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 212.71, ALogP 2.45, HBA 3, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(OCCN3CC(CF)C3)cc1F)c1[nH]c3ccccc3c1C2
InChIKey: VDZDUPAUPFNMQF-PRAQEBQASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells measured after 20 mins by TR-FRET Lanthascreen assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.62, ALogP 6.13, HBA 3, HBD 1, PSA 31.5, QED 0.36
Compound (SMILES): C=CCC(C#N)(CC=C)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: BENSQAHAEFHCPU-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.53, ALogP 3.03, HBA 7, HBD 1, PSA 112.08, QED 0.56
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NOCCO)cc21
InChIKey: CPOUALFGGCMQDU-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 7.300000190734863)
Descriptors: MW 431.49, ALogP 2.99, HBA 6, HBD 3, PSA 96.61, QED 0.29
Compound (SMILES): COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KZMAWJRXKGLWGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin)
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 354.86, ALogP 3.43, HBA 5, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1
InChIKey: MUYUCUMUFOGWMY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.46, ALogP 4.96, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CNCC3CCNCC3)oc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: KITTZQGVCMQGTC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 458.69, ALogP 7.3, HBA 3, HBD 2, PSA 37.2, QED 0.41
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C)ccc1N1CCCCC1
InChIKey: FUPPCZKANSXYHA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Activation of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: AC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 404.49, ALogP 3.49, HBA 5, HBD 2, PSA 95.94, QED 0.77
Compound (SMILES): COc1ccc(CNc2nnc(-c3ccccc3)c3ccccc23)cc1Cl
InChIKey: IDTUNTQQNBCUGM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 375.86, ALogP 5.57, HBA 4, HBD 1, PSA 47.04, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2ccccc2F)o1
InChIKey: JWGBRLUGCZKYOD-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 318.74, ALogP 4.42, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc(C#N)c1)C1=NCCN12
InChIKey: GJCUSMOAKRMQRM-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 442.53, ALogP 1.54, HBA 8, HBD 1, PSA 106.78, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2F)ccc1Oc1cccc(Cl)c1
InChIKey: NGQBXOUTPJIBQD-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 434.88, ALogP 4.1, HBA 4, HBD 2, PSA 98.49, QED 0.61
Compound (SMILES): COCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: OZZHQBAJXQKFQO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 560.61, ALogP 3.51, HBA 9, HBD 3, PSA 159.69, QED 0.2
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(C(C)(C)C)cc3)cccc21
InChIKey: QCESIHDNNWNHKG-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 349.54, ALogP 5.49, HBA 2, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CCn1cc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2ccccc21
InChIKey: HAHRWUWOHTVLJY-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 507.64, ALogP 4.49, HBA 6, HBD 2, PSA 75.32, QED 0.32
Compound (SMILES): CCCCCCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIKey: ARZUNTANKQVOPO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.47, ALogP 3.16, HBA 4, HBD 1, PSA 57.06, QED 0.7
Compound (SMILES): O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3ccncc3)CN2C1=O)OC1CCCC1
InChIKey: WJXNVDYYZYLOAF-GILVJNHZSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Enzymatic assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 554.64, ALogP 2.95, HBA 7, HBD 3, PSA 147.16, QED 0.47
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(B(O)O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: JZLLBCKJHDQBDU-JBOQNHBVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 672.64
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(-c4cc[nH]c4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: RFIVKEQDSQHEIZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 396.45, ALogP 4.67, HBA 4, HBD 2, PSA 75.18, QED 0.46
Compound (SMILES): CN(C)C(=O)COc1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1
InChIKey: MQXONQXQRRXGAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 390.44, ALogP 2.56, HBA 5, HBD 2, PSA 111.54, QED 0.67
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnccc23)cn1
InChIKey: IRGPUTINRYYOOS-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.28, ALogP 3.74, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: IAWHXGYTXXLFHZ-DEPXWAGESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 194.26 nM (pChEMBL 6.710000038146973)
Descriptors: MW 2435.73
Compound (SMILES): Cc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: BJVSPNJYPBVOAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 60780 nM (pChEMBL 4.21999979019165)
Descriptors: MW 423.49, ALogP 2.5, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc3[nH]nnc3c2)[nH]c2nc(Cc3ccccn3)nn12
InChIKey: OYCRBDOOIQXMFT-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of recombinant GST-tagged human PASK kinase domain (879 to 1323 residues) expressed in baculovirus expression system using Ulight peptide as substrate incubated for 2 hrs under dark condition by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 344.34, ALogP 1.34, HBA 7, HBD 2, PSA 117.51, QED 0.51
Compound (SMILES): CC(C)C1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O
InChIKey: PBJCALFYRONUIR-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.03, ALogP 5.78, HBA 4, HBD 2, PSA 70.72, QED 0.58
Compound (SMILES): CNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C)CC4)cc3)sc2n1
InChIKey: GKRFDYFVDMFALN-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 424.57, ALogP 2.64, HBA 7, HBD 3, PSA 86.52, QED 0.56
Compound (SMILES): CCN(C)CCCOc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1
InChIKey: IYNRGMMAGNFXLN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.45, ALogP 4.19, HBA 5, HBD 0, PSA 51.91, QED 0.56
Compound (SMILES): CCCCCn1c(C(=O)N[C@H](C(=O)OC)C(C)C)cc2ccccc21
InChIKey: FTECAZGVBHXMMG-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.46, ALogP 3.76, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)CC1
InChIKey: YTLHBRBFQQCIBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.74, ALogP 6.32, HBA 5, HBD 1, PSA 44.81, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc(CN)s2)cc1-c1cnn(C)c1.Cl.Cl.Cl
InChIKey: QJQUKDWEVTZYNU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.45, ALogP 1.84, HBA 8, HBD 1, PSA 100.1, QED 0.74
Compound (SMILES): Fc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(Cl)c1
InChIKey: DCOKCSRXAPRZJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 546.93, ALogP 8.65, HBA 4, HBD 1, PSA 28.16, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c(F)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: YBXDKOSIYONZOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 661.58, ALogP 6.24, HBA 9, HBD 2, PSA 116.3, QED 0.16
Compound (SMILES): COc1cc(CCc2cc(NS(=O)(=O)c3ccccn3)c3ncccc3c2)cc(OC)c1
InChIKey: VUWWMSNXOFYCMV-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 449.53, ALogP 4.23, HBA 6, HBD 1, PSA 90.41, QED 0.43
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CCC(CC)C2)CC3)nc1NC1CCOCC1
InChIKey: UWVZGNPCAGNKPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.7, ALogP 4.45, HBA 7, HBD 3, PSA 105.4, QED 0.49
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ncc(C(F)(F)F)cn3)c1=O)COC2
InChIKey: KFPNYIUHMRAXPA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.3, ALogP 0.26, HBA 8, HBD 3, PSA 143.64, QED 0.63
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1cccc2ccccc12
InChIKey: ICXNNWKULMDYKC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCN(CCCNC(=O)c1cc(O)c(C(=O)NCCCN(CC)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: UTALNRZOLLLNFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 546.71, ALogP 4.38, HBA 6, HBD 4, PSA 105.14, QED 0.16
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=CCC(=O)CC1
InChIKey: REWTXPVSSIAGIZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.46, ALogP 4.8, HBA 4, HBD 1, PSA 67.23, QED 0.54
Compound (SMILES): NCc1cc2ccc(-c3cncc(C(=O)Nc4ccccc4)c3)cc2s1
InChIKey: QYLDMGZNUBOXQB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.45, ALogP 4.67, HBA 4, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): N#CNc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: IPBAWSDNKDTYNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 401.47, ALogP 3.56, HBA 8, HBD 3, PSA 98.13, QED 0.41
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CNC3)c3cc(CO)ccc23)c1
InChIKey: SZDVZRFEDRNGRM-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 337.45, ALogP 2.58, HBA 4, HBD 3, PSA 63.21, QED 0.64
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KKTYZYHUPKXLPL-JNDSVOFMSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): O=C(CNC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1)NCCCC[C@@H]1NC(=O)CNC1=O
InChIKey: WRJRTKIYJQWPKA-MHZLTWQESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli using p53 (Gln-Pro-Lys-Lys(Ac)) (317 to 320 residues) as substrate incubated for 3 hrs measured up to 30 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.65, ALogP 2.68, HBA 6, HBD 5, PSA 137.66, QED 0.19
Compound (SMILES): Cc1cc(O[C@H]2CCOC2)cc(C(=O)Nc2ccccn2)n1
InChIKey: NJMIGAFMRTXHKZ-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 299.33, ALogP 2.21, HBA 5, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): S=C1Sc2cccc(Cl)c2C2=NCCCN12
InChIKey: XOTIQYGBONSIAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1OC(C)C
InChIKey: IMTMUIGEYABQPF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 0.438 nM (pChEMBL 9.359999656677246)
Descriptors: MW 311.35, ALogP 2.5, HBA 7, HBD 2, PSA 101.5, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)c(F)c2)cc2[nH]ncc12
InChIKey: PQUWBTQUHMDJRP-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.36, ALogP 2.84, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): CN(C)CCCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)s1
InChIKey: RAAQEXZSAQIBOV-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 421.91, ALogP 3.62, HBA 8, HBD 2, PSA 106.51, QED 0.53
Compound (SMILES): CCCn1ncc2cc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(C)=O)ccc21
InChIKey: WQOQVYXTKUHYSR-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 524.02, ALogP 6.31, HBA 5, HBD 1, PSA 83.35, QED 0.29
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3ccc(OC4CCNCC4)nc3)ccc2Cl)co1
InChIKey: RMFRIFVLGGWOPU-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 413.87, ALogP 3.36, HBA 7, HBD 3, PSA 115.3, QED 0.59
Compound (SMILES): COc1ccc2c(-c3cnc(SC)nc3)c(CO)n(Cc3ccccc3Cl)c2c1
InChIKey: UBDWTUVHWONPKD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.94, ALogP 5.02, HBA 6, HBD 1, PSA 60.17, QED 0.35
Compound (SMILES): O=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1
InChIKey: WNOORNNENVRQKM-FGZHOGPDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.39, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCn2ccnc2)C3)n(C)c1=O
InChIKey: OGVPGWMXQKIVIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP -0.46, HBA 9, HBD 0, PSA 82.88, QED 0.64
Compound (SMILES): NS(=O)(=O)N1CCN(c2c(CSc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)CC1
InChIKey: WUTDGOBKGLCPGR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A expressed in sf9 cells by scintillation proximity assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 540.68, ALogP 1.73, HBA 10, HBD 1, PSA 122.19, QED 0.36
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCC(N)C6)n5)CC4)cc3n2)cc1Cl
InChIKey: DUBSLKPRXSNPIZ-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.05, ALogP 3.33, HBA 10, HBD 1, PSA 97.28, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: GCPFJSDTDJIVFA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 566.03, ALogP 5.85, HBA 4, HBD 3, PSA 111.73, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C#N)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KQQKHGJZTQTCNV-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 405.46, ALogP 1.92, HBA 7, HBD 1, PSA 112.08, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OCCN4CCOCC4)cc23)cc1
InChIKey: VHCZHJHCTYDXLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R/T790M mutant (catalytic domain 695 to end) expressed in baculovirus-infected Sf9 cells assessed as reduction in phosphorylation of polyglutamic acid/tyrosine incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.51, ALogP 3.22, HBA 8, HBD 2, PSA 97.84, QED 0.48
Compound (SMILES): Cc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1
InChIKey: LASRAQPZEMLLGB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 415.47, ALogP 4.12, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N1CCCC1)C3
InChIKey: RRLOGTRSEFIJIN-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 474.61, ALogP 2.41, HBA 7, HBD 0, PSA 84.74, QED 0.55
Compound (SMILES): Nc1nc2[nH]c(CCNC(=O)c3ccccc3C(=O)NCc3cccnc3)cc2c(=O)[nH]1
InChIKey: VWQICPMHBGVMBO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 1.13, HBA 6, HBD 5, PSA 158.65, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: CULBEHPKBQEUGD-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 375.43, ALogP 1.99, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIKey: HASWONKWDFLSMS-INIZCTEOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.48, ALogP 2.45, HBA 6, HBD 2, PSA 143.01, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: DIDHFHUNYXGLQQ-IBHZDAQOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2652.09
Compound (SMILES): CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: DVAFBEJPVBOYJN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 441.47, ALogP 3.82, HBA 7, HBD 3, PSA 129.61, QED 0.43
Compound (SMILES): CCc1sc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(O)c1
InChIKey: ONDQNYUFBVJMQS-KRWDZBQOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 419.51, ALogP 4.73, HBA 6, HBD 3, PSA 95.34, QED 0.4
Compound (SMILES): C[C@@H](N)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: MSYFKYPXROEHAC-MRXNPFEDSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.44, ALogP 4.58, HBA 3, HBD 2, PSA 72.55, QED 0.65
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: GBQBBHVOGHMHMM-SAPNQHFASA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 28.39 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.58, ALogP 4.42, HBA 4, HBD 2, PSA 88.16, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: ZMOFGDZIKIFMEU-WWUGHDHNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorometric assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 620.81, ALogP 4.17, HBA 8, HBD 2, PSA 123.63, QED 0.36
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3[nH]c(=O)ccc3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: WYMAYMQPHLBVIP-PXLXIMEGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 487.53, ALogP 6.09, HBA 4, HBD 2, PSA 88.62, QED 0.26
Compound (SMILES): O=c1nc(-c2ccccn2)sc2ccccc12
InChIKey: GBAKVEWPYUIGHN-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Affinity Biochemical interaction (Scintillation proximity assay (SPA; measurement of selective [83H]-BTZO-1 binding to human MIF-His)) EUB0000301b MIF
Measurement: Kd = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 240.29, ALogP 2.72, HBA 4, HBD 0, PSA 42.85, QED 0.66
Compound (SMILES): O=C([S-])N1CCN(c2ccc(C(F)(F)F)cc2)CC1.[Na+]
InChIKey: OPBYPLLCHQENHU-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 290.31, ALogP 2.88, HBA 2, HBD 1, PSA 23.55, QED 0.8
Compound (SMILES): O=C(CCNCc1ncon1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: RLPDSWAQEYDOAO-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 441.54, ALogP 2.57, HBA 10, HBD 3, PSA 117.86, QED 0.37
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(F)c(F)c12
InChIKey: TXEGQJZDEZKANQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.22, ALogP 2.85, HBA 2, HBD 1, PSA 33.61, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1[C@H]1C[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: DQUUMUHVZGIZNI-NPFVIJTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG human
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 316.45, ALogP 4.96, HBA 2, HBD 0, PSA 27.03, QED 0.8
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCO)c3cc([N+](=O)[O-])ccc23)c1
InChIKey: KIGABZXHYIDATF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.39, ALogP 2.84, HBA 5, HBD 2, PSA 94.32, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1F)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: FNUKIUCJKDUDAA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: GJFUXDMKXYAXER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.93, ALogP 7.23, HBA 5, HBD 2, PSA 80.04, QED 0.25
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1nccs1
InChIKey: DCAMOMXGWITYCV-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.6, ALogP 3.4, HBA 6, HBD 1, PSA 83.89, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H]1CCSSCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(C)(C)C)C(C)C
InChIKey: HKVNSBJGHRIIOT-OAKFLICRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 317.99 nM (pChEMBL 6.5)
Descriptors: MW 2506.99
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: GOHVFUOAZCLZMV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) T790M/L858R/C797S mutant expressed in baculovirus expression system using poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 660.75, ALogP 6.58, HBA 8, HBD 2, PSA 108.92, QED 0.17
Compound (SMILES): N#Cc1nc2c(nc1N)-c1ccccc1C2=O
InChIKey: RCHPGNATOYICNX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.21, ALogP 1.14, HBA 5, HBD 1, PSA 92.66, QED 0.62
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4(C)CC2CC4(C)C3)CC1
InChIKey: VMPRHKYFAVBABM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82