lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cc[nH]n3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: LZOSXHNHJNCJLH-HOTGVXAUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 467.56, ALogP 3.86, HBA 10, HBD 4, PSA 130.1, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)CNC(=O)c3ccccc3)cccc12
InChIKey: LOAJTQYHWAUISN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 3.29, HBA 4, HBD 3, PSA 104.37, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1cnc(-c2ccccc2OC)cn1
InChIKey: HVBLHRXDOYFIAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.45, ALogP 4.55, HBA 7, HBD 0, PSA 83.43, QED 0.43
Compound (SMILES): CCc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEQQDLAMOXOEFI-AEVYOOLXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.41, ALogP 0.96, HBA 11, HBD 6, PSA 209.38, QED 0.2
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CN(c3ccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)c(OCCC(C)C)n3)C[C@@H]21
InChIKey: GMWBQDHONMZCGV-OVODJHDWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 511.66, ALogP 3.42, HBA 7, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(Br)cc1
InChIKey: SJMMUCJEOWHHJD-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 551.42, ALogP 5.51, HBA 9, HBD 1, PSA 137.46, QED 0.1
Compound (SMILES): Cc1cccc(-c2n[nH]c(=O)o2)c1
InChIKey: XMCUHRQSGWGCCI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 176.17, ALogP 1.34, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2C(F)(F)F)cc1O
InChIKey: AMZJZZDNUVDOSR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 394.31, ALogP 2.05, HBA 5, HBD 3, PSA 108.75, QED 0.67
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: MODKAOYHTKDSLJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.87, ALogP 4.96, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C(=O)O)c1ccccc1Cl
InChIKey: JQJVEYSPMJFZDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 523.81, ALogP 6.22, HBA 3, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1-n1cc(-c2cnc3ccnn3c2)cn1
InChIKey: PIGRLCPKGBFTPO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR (unknown origin)/recombinant human N-terminal His-tagged ABL1 (27 to end residues) expressed in baculovirus infected Sf9 cells using ABLtide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 803.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.44, ALogP 5.16, HBA 6, HBD 1, PSA 77.11, QED 0.4
Compound (SMILES): Cc1ccc(C(c2ccccn2)c2ccccc2O)cc1
InChIKey: KJTZQOWJFGEFFI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 4.28, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: UJKUOLUVFWCSGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 2734 nM (pChEMBL 5.559999942779541)
Descriptors: MW 518.68, ALogP 4.15, HBA 4, HBD 0, PSA 64.17, QED 0.49
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(Br)cc2Cl)CC1
InChIKey: LZSKEJUCSVTRRU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.83, ALogP 4.16, HBA 7, HBD 1, PSA 76.18, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)c1
InChIKey: NMXTWKFAOLSJAL-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 512.62, ALogP 4.36, HBA 9, HBD 3, PSA 109.23, QED 0.34
Compound (SMILES): Cl.Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: NMUNRTCTDLORDR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: PDSP Secondary Binding target: ADRB1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2028.15 nM (pChEMBL 5.690000057220459)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(n1)-c1ccc(C)cc1NC(=O)N3)CCN(C)C2
InChIKey: AIANTHBIHYRXLQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 416.49, ALogP 4.15, HBA 6, HBD 3, PSA 91.41, QED 0.59
Compound (SMILES): CCCCCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: TWAOASHFLHJTNS-WMOIWWGFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 775.95, ALogP 6.43, HBA 8, HBD 4, PSA 174.54, QED 0.11
Compound (SMILES): C[C@]1(F)[C@H](O)[C@@H](O)[C@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)O[C@@H]1CO
InChIKey: FWCUAIKEJANOBE-CDJZJNNCSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 452.93, ALogP 3.73, HBA 6, HBD 4, PSA 90.15, QED 0.48
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: NWCABRYLZNBNEV-ZWEIZTMOSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 801.95, ALogP 2.67, HBA 14, HBD 3, PSA 189.04, QED 0.13
Compound (SMILES): CC(C)[C@@H](Nc1nc(I)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
InChIKey: QRTOZRNSWLTZJK-XRPRFISDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 499.35, ALogP 1.55, HBA 8, HBD 4, PSA 116.32, QED 0.35
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCOCC4)CC3=O)cc2n1
InChIKey: MZFDGIQPFMWSBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 561.71, ALogP 3.25, HBA 10, HBD 0, PSA 88.85, QED 0.35
Compound (SMILES): O=P(O)(O)CCOC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LHPXHUKVOYOCNR-ATNYBXOESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 534.29, ALogP 1.56, HBA 10, HBD 5, PSA 172.08, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: BPJXEOUTNRQKLW-XQNAHPBPSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 3163.81
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OC(c5ccccc5)c5ccccc5)cc4)c23)c1
InChIKey: MJWAOOZOZOALNY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.62, ALogP 7.66, HBA 5, HBD 3, PSA 91.93, QED 0.16
Compound (SMILES): CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1
InChIKey: SOYAUDFJKAKURL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.52, ALogP 5.48, HBA 5, HBD 3, PSA 95.17, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: NJKOJIFQSVZCTA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1016.62
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)CCc2ccccc2)n1
InChIKey: NPLITYRILSKRQU-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 485.63, ALogP 3.74, HBA 6, HBD 1, PSA 70.59, QED 0.45
Compound (SMILES): COc1ccc(CN2CCC(OC(=O)CCCCC3CCSS3)CC2)cc1
InChIKey: PWOBPSGCWPCYBE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 409.62, ALogP 4.92, HBA 6, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): CNc1cc(F)cc2c(NCCN3CCOCC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO
InChIKey: TUAMSBKMPVUZET-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 14.56 nM (pChEMBL 7.840000152587891)
Descriptors: MW 483.5, ALogP 2.4, HBA 7, HBD 5, PSA 135.79, QED 0.33
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: FHVGARABDBINAN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 569.67, ALogP 5.13, HBA 6, HBD 4, PSA 128.45, QED 0.19
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(C)c1
InChIKey: LDSSICJUWCVGHT-IRXDYDNUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 357.39, ALogP 2.55, HBA 3, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(C(F)(F)F)cc3)cccc21
InChIKey: RPRQKZBPIYNMOT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 337.25, ALogP 3.36, HBA 4, HBD 1, PSA 72.44, QED 0.8
Compound (SMILES): O=C1/C(=N\N=c2\[nH]c(-c3ccc(Cl)cc3)cs2)c2cc(Cl)ccc2N1Cc1ccccc1
InChIKey: DHUBXQVVRDSLGO-SLMZUGIISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.39, ALogP 5.9, HBA 4, HBD 1, PSA 60.82, QED 0.36
Compound (SMILES): Nc1ccc(-c2cccc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCCCC3)n2)cn1
InChIKey: MDMIHIDXCRKPKM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length N-terminal His6-tagged human IRAK4 expressed in baculovirus infected sf9 cells using biotinylated histone H3 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 500.56, ALogP 3.34, HBA 10, HBD 2, PSA 135.53, QED 0.42
Compound (SMILES): CCOc1ccc(-c2cccc(C(=O)OCCOC)c2)cc1
InChIKey: AVEBNODLRGAXJR-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 300.35, ALogP 3.56, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: CXNAGUKJFXNYTN-UHFFFAOYSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBR2
Assay: Inhibition of human cathepsin X expressed in Pichia pastoris assessed as residual activity using Abz-FEK(Dnp)-OH as substrate incubated for 30 to 45 mins by fluorescence assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 290.34, ALogP 2.17, HBA 6, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc(/N=N\c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIKey: OHQAGSOPRWRIQH-QPLCGJKRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARy in human HepG2 cells transfected with human PPRE incubated for 14 to 16 hrs using pre-irradiated compound by firefly luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.49, ALogP 5.97, HBA 5, HBD 1, PSA 70.89, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc(-c2ccc(C(=O)O)cc2)n1
InChIKey: XOXUEBSSMXLBTF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.57, ALogP 4.05, HBA 8, HBD 1, PSA 123.85, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(=O)c2c(OCc3ccccc3Br)cccc2o1)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: GJQFULDQAZWFGV-AIFCEMJISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 615.52, ALogP 4.98, HBA 7, HBD 2, PSA 123.94, QED 0.28
Compound (SMILES): CCCCCCCCCCCCNC(=O)CC
InChIKey: URMJLBKGJTXVGC-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.42, ALogP 4.43, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(Cl)cc3)cnc2O1
InChIKey: NWQNYXANZPCQKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.73, ALogP 3.09, HBA 4, HBD 0, PSA 56.26, QED 0.76
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cc2)CC1
InChIKey: WYNMZIMOLOPERA-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 407.52, ALogP 4.52, HBA 4, HBD 1, PSA 58.95, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)Cc1cccc(C#N)c1.O=C(O)C(F)(F)F
InChIKey: GCLOPCQGCQNUDQ-VQIWEWKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 552.7, ALogP 3.28, HBA 6, HBD 4, PSA 155.25, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: CTNIFFYPJZERGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.56, ALogP 5.61, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4ccc(CC(=O)O)cc4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: PKLZNHMQTKAYEP-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 481.56, ALogP 4.34, HBA 6, HBD 2, PSA 113.82, QED 0.42
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3n2)c1
InChIKey: NTRIZJARXYJOLN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.41, ALogP 4.47, HBA 6, HBD 3, PSA 116.26, QED 0.39
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: OUDNYENFOJLICZ-WGFGNGDISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 694.79, ALogP 4.74, HBA 8, HBD 4, PSA 172.91, QED 0.1
Compound (SMILES): COc1cc(NCc2cccc(-c3ccccc3)c2C)ncc1CN[C@H](CO)C(=O)O
InChIKey: SNFFFWCFTPBGQW-OAQYLSRUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 2632 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.5, ALogP 3.21, HBA 6, HBD 4, PSA 103.71, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: YCZWURFQDCDNKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 3.3, HBA 5, HBD 0, PSA 45.25, QED 0.61
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1C12CC(C1)C2
InChIKey: ICHOXUPNGQKPQR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 449.53, ALogP 2.93, HBA 7, HBD 2, PSA 78.32, QED 0.62
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(Cl)c1
InChIKey: BQONVSBPTGKRDZ-HOCLYGCPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.8, ALogP 2.89, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): CC(=O)Nc1nn2ccc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)nc2c1-c1cnn(C)c1
InChIKey: MMBUORMVFSLTCE-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 3.82, HBA 7, HBD 1, PSA 97.42, QED 0.48
Compound (SMILES): CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
InChIKey: BVSIZDQHJCGHDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.48, ALogP 2.02, HBA 8, HBD 4, PSA 118.78, QED 0.57
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1Cl)c1cccc(F)c1
InChIKey: FZXRVEKQWYYCAI-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@H]3CCCN(C(=O)[C@H]4COC(=O)C4)C3)cc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: BTGNJSAVWVWUQP-DHDULZGNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 575.58, ALogP 3.47, HBA 6, HBD 2, PSA 114.04, QED 0.47
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc2c(c1)COC2=O
InChIKey: YHBBZZXQLPAANU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 148.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 445.42, ALogP 4.16, HBA 5, HBD 0, PSA 73.64, QED 0.51
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCCCCN3CCCCC3)c12
InChIKey: RKYSIWYBUGBBOA-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.44, ALogP 3.71, HBA 7, HBD 3, PSA 103.37, QED 0.33
Compound (SMILES): C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UYRHBGCCDMFEFE-FUZODLBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from GHS-R1a (unknown origin) expressed in human HEK293 cells incubated for 20 mins by gamma scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.84, ALogP 1.2, HBA 7, HBD 7, PSA 197.54, QED 0.1
Compound (SMILES): CCOC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: OOXYSQKNWMKEJL-KAGYGMCKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 570.5, ALogP 6.32, HBA 4, HBD 0, PSA 60.44, QED 0.24
Compound (SMILES): Cc1nnc(C23CC(Nc4nc5n(n4)CCCN5c4cccc(Cl)c4)(C2)C3)o1
InChIKey: JHGQOHJNTOPEOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.87, ALogP 3.45, HBA 8, HBD 1, PSA 84.9, QED 0.72
Compound (SMILES): Cc1ccc(CN2C3CCC2CC(NC(=O)c2ccc4ccccc4c2)C3)cc1
InChIKey: HZBJZVMDTJBVGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 384.52, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccc(O)cc2O)cs1
InChIKey: WIDNAJNXDPHROL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase assessed as reduction in L-dopaquinone-MBTH complex formation using L-DOPA as substrate measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.33, ALogP 2.82, HBA 5, HBD 3, PSA 82.45, QED 0.81
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(C(=O)N(C)C)cc1
InChIKey: AGZHJVCAVPPWCO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.52, ALogP 4.17, HBA 4, HBD 1, PSA 78.53, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(Nc2ncccn2)o1
InChIKey: ABHQPKFAWBLZQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 284.24, ALogP 2.18, HBA 8, HBD 1, PSA 119.87, QED 0.57
Compound (SMILES): CC(C)N(C(=O)Nc1cnn2ccc(N(C)[C@H](C)c3cc(F)ccc3F)nc12)C(C)C
InChIKey: VQQAPSWEZIPTFV-OAHLLOKOSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 430.5, ALogP 4.86, HBA 5, HBD 1, PSA 65.77, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NCc3ccc(F)cc3)cc2)[C@H]1NC(C)=O
InChIKey: JPCXDVUCNYQZEC-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 14560 nM (pChEMBL 4.840000152587891)
Descriptors: MW 497.61, ALogP 4.39, HBA 5, HBD 4, PSA 99.69, QED 0.35
Compound (SMILES): O=C(O)CNc1nc(N2CC[C@H](CO)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: IIHSMKXWLCVHCI-ZDUSSCGKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 2.86, HBA 7, HBD 4, PSA 114.79, QED 0.46
Compound (SMILES): C[C@H](CO)NC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZBPCUXSYTLLYOZ-PXDNOPAQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 599.54, ALogP 5.25, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: UPRMDTQPHNTARK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 485.83, ALogP 5.47, HBA 7, HBD 2, PSA 119.28, QED 0.27
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)cc1O
InChIKey: NUEHXBGHKXUYHU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.65, ALogP 2.45, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC[C@H](C)c2ccccc2)CC1
InChIKey: POEKRJYEMCDIMO-SPYAMJAOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 720.96, ALogP 2.17, HBA 7, HBD 7, PSA 186.79, QED 0.1
Compound (SMILES): O=S(=O)(/C=C/c1ccncc1)c1ccccc1Cl
InChIKey: RFRWERXPRZEBNB-JXMROGBWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 279.75, ALogP 3.18, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1
InChIKey: RCFOQSIDWYMLMP-YRNVUSSQSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 69590 nM (pChEMBL 4.159999847412109)
Descriptors: MW 290.32, ALogP 4.15, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)ncc1Cl
InChIKey: KHFZOBVPJLNOME-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 527.05, ALogP 4.85, HBA 8, HBD 4, PSA 127.93, QED 0.26
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CCO)c(N)c3C(N)=O)ccc2c1
InChIKey: OBPBNYWSAYFJIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 > 17300 nM (pChEMBL 4.76200008392334)
Descriptors: MW 382.46, ALogP 2.9, HBA 6, HBD 3, PSA 116.39, QED 0.58
Compound (SMILES): N[C@H](CO)C(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1
InChIKey: SDSRIBGOLFUDQG-HSZRJFAPSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.5, ALogP 1.68, HBA 4, HBD 3, PSA 86.79, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CC6CC(C5)O6)c4)cc23)cn1
InChIKey: OLMDVYFVQFYWFE-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.56, ALogP 4.03, HBA 7, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)N2CCc3cc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)ccc3C2)cc1
InChIKey: IKXPIHFAECWCDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 522.65, ALogP 5.83, HBA 7, HBD 1, PSA 93.01, QED 0.29
Compound (SMILES): COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC(C)(C)[C@@H]5OC(=O)Nc5ccnc(C)n5)cc4s3)cc(C)cc2n1
InChIKey: SSJIFZNTJLVGKQ-JIPXPUAJSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Inhibition of human PAR4 expressed in HEK293 cells assessed as Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-induced inhibition of calcium mobilization preincubated for 30 mins followed by Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly stimulation by FLIPR method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 588.67, ALogP 6.65, HBA 10, HBD 1, PSA 121.24, QED 0.23
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccc(Br)cn3c2=O)cc1
InChIKey: BATIEHMZMWTPTB-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.25, ALogP 2.44, HBA 5, HBD 1, PSA 68.4, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCC3CCOC3)nc(=O)n1CC2
InChIKey: PACQOXIFTCZMBE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 1.9, HBA 7, HBD 0, PSA 71.81, QED 0.81
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccco3)cc12
InChIKey: QQWQQZMOIXWVEI-CSKARUKUSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.45, ALogP 4.78, HBA 4, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(c2ccccc2)NC(=O)N1
InChIKey: RLZMSHCMNFJYHQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR in promastigote stage Leishmania major using dihydrofolic acid as substrate in presence of NADPH measured after 5 days by spectrophotometric method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 480.48, ALogP 2, HBA 5, HBD 6, PSA 173.93, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(Br)cc1
InChIKey: ZMRDBQZOHXCKKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 632.42, ALogP 7, HBA 8, HBD 2, PSA 119.24, QED 0.19
Compound (SMILES): c1ccc(CNCc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7cccs7)cncc6[nH]5)c4c3)c2)cc1
InChIKey: IGFLAGHWOMULLN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.64, ALogP 7.19, HBA 5, HBD 3, PSA 82.28, QED 0.21
Compound (SMILES): COc1cc(CNC(=O)CCCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
InChIKey: HEYGXZLHMDENBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 520.07, ALogP 6.5, HBA 5, HBD 3, PSA 83.48, QED 0.22
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C(\F)[C@H](CO)N2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: ABARBJMWBRVAMV-BCSIIMBDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Terbium-labeled BIM BH3 peptide binding to MCL1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 632.2, ALogP 4.59, HBA 7, HBD 2, PSA 99.18, QED 0.48
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OC4CCCC4)ccc3C)cc2)nn1
InChIKey: VYEBEEBBPLWJPB-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 433.56, ALogP 5.88, HBA 5, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): Fc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: MTLUFWWVOINWEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 376.19, ALogP 4.05, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OC
InChIKey: KVTZLIYZSDXKAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.47, ALogP 4.64, HBA 6, HBD 2, PSA 102.44, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCN3CCOCC3)nn2)cc1
InChIKey: JSWBDSDIDMWKRJ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 59680 nM (pChEMBL 4.21999979019165)
Descriptors: MW 406.49, ALogP 3.09, HBA 6, HBD 2, PSA 84.31, QED 0.66
Compound (SMILES): CC1(C)NC(=O)N(c2ccc(C(F)(F)F)nc2)C1=O
InChIKey: QWSFBCVNYCHVMH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.21, ALogP 1.94, HBA 3, HBD 1, PSA 62.3, QED 0.8