lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cn1
InChIKey: PWJRDKVZXNVBIV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.32, ALogP 2.5, HBA 7, HBD 3, PSA 117.04, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(OCc2cccc(-c3cnc[nH]3)c2)c(Cl)c1
InChIKey: WZWMTRLKJXOEFX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.74, ALogP 5.33, HBA 2, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): COCC(COC)NC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: JOYVWDHCSCDTRH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.51, ALogP 4.18, HBA 5, HBD 1, PSA 63.69, QED 0.46
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCC3CCC3)ccn2)n1
InChIKey: CHYLAQRPKNGBNQ-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.32, ALogP 2.44, HBA 5, HBD 0, PSA 57.01, QED 0.8
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccc(N4CCNCC4)cc3)ccc2[nH]1
InChIKey: BKEDDHNABFCBFO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.56, ALogP 2.97, HBA 4, HBD 4, PSA 72.19, QED 0.52
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: DHXAFRBSJGTAFK-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.03, ALogP 3.44, HBA 9, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)O)c2)c(F)c1F
InChIKey: HZJZUWLTXWLEIT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.25, ALogP 3.25, HBA 3, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)c(F)cc3[N+](=O)[O-])CC2)cc1
InChIKey: KGGPRJBBUKHKCL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.55, ALogP 3.54, HBA 6, HBD 0, PSA 87, QED 0.5
Compound (SMILES): O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc2nncn2c1
InChIKey: ZKCBLCATCCKJOA-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.44, ALogP 2.65, HBA 5, HBD 1, PSA 62.53, QED 0.77
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)N(C)C2CCC2)nn1C1CCCC1
InChIKey: UQXFEIOJIRVYRE-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 565.76, ALogP 5.06, HBA 7, HBD 1, PSA 88.93, QED 0.39
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)c2cc3ccccc3[nH]2)n1
InChIKey: QGYMQBQRBCBLRP-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 362.39, ALogP 2.63, HBA 6, HBD 3, PSA 108.72, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc3scc(-c4ccccc4S(C)(=O)=O)c3n2)cc(OC)c1OC
InChIKey: DVPBEUWVPOJNPP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.56, ALogP 4.53, HBA 9, HBD 1, PSA 99.64, QED 0.42
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)(CO)CO)c(OCc3nnc(-c4ccccc4)o3)c2)cccc1-c1cccc(OCCCN2CCC(CO)CC2)c1
InChIKey: JGZQAQGOLLTOQP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by TR-FRET assay relative to control
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 752.91, ALogP 5.15, HBA 12, HBD 5, PSA 162.8, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC
InChIKey: QXWWEDOAKJEXOZ-JDTCNWDLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) using Smad3 as substrate incubated for 1 hr in presence of ATP by ELISA based competitive binding potency assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3280.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: QKVKRJWASRRVFO-LLTCUBMKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1067.21
Compound (SMILES): COc1ccc(-c2ccccc2)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: YOZRBCWOEKTAQU-YRVHBCJASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 653.54, ALogP 10.17, HBA 3, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: MKUKBCVJQXCFKM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to human partial length BCL2A1 (M1 to G153 residues) expressed in bacterial expression system by BCL2SCAN assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 518.03, ALogP 5.58, HBA 6, HBD 1, PSA 102.67, QED 0.29
Compound (SMILES): CCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: XEPZKTXACHAXBF-IYOUNJFTSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 2903 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)noc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: LXRITECWUGVGTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 458.55, ALogP 1.96, HBA 11, HBD 3, PSA 132.54, QED 0.48
Compound (SMILES): Cc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1Cl
InChIKey: IHZXAAGHSPHGAZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.16, ALogP 4.58, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccn3)cccc21
InChIKey: MGKCOHPNSFRCAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 407.5, ALogP 3.44, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CCCNC(=O)Oc1c(C)cc(/C=C/C(=O)c2ccc(SC)cc2)cc1C
InChIKey: BHEYYNNOGWKQSW-IZZDOVSWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.51, ALogP 5.42, HBA 4, HBD 1, PSA 55.4, QED 0.39
Compound (SMILES): O=C(O)c1cc2cc3cc(C(=O)O)c(=O)oc3c(Br)c2oc1=O
InChIKey: SRBKHPHEDINVQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.09, ALogP 2.06, HBA 6, HBD 2, PSA 135.02, QED 0.51
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2cccc(C)c2)n1
InChIKey: DXLAHNGTZNWNAW-XIRDDKMYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.48, ALogP 2.19, HBA 5, HBD 3, PSA 96.25, QED 0.74
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: JRAGTUWUNIDVFX-YHFVQHCISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.34, ALogP 4.04, HBA 7, HBD 2, PSA 85.73, QED 0.53
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C
InChIKey: GYLMJPQITNEESX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 504.51, ALogP 3.96, HBA 4, HBD 1, PSA 76.44, QED 0.51
Compound (SMILES): C[C@@H](CNC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1
InChIKey: NHHIFMSLOXYVBO-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 322.37, ALogP 1.71, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOCCCCOc3cccc2c3)cc1OC
InChIKey: PWZDMYVESVBPLA-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 787.99, ALogP 8.64, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1/C=C\[C@]2(O)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@]2(O)[C@]2(C)C(=O)C[C@@]1(C)[C@@H]2CC(=O)OC
InChIKey: PWTQARISHJFWCP-POCCZOHFSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha by surface plasmon resonance analysis
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 582.65, ALogP 3.68, HBA 10, HBD 2, PSA 149.57, QED 0.23
Compound (SMILES): CO[C@H]1CC[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1
InChIKey: YUTKKKSLRBSESP-CZIWCDLHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.45, ALogP 4.6, HBA 6, HBD 2, PSA 82.86, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)nc(N2CCCCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: VMAXCDSINZOJPZ-GOSISDBHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 368.48, ALogP 2.6, HBA 5, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: UMKHMAZNAYZVDJ-OSMGYRLQSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: WAWWSQYGSRHHFV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 411.55, ALogP 3.81, HBA 3, HBD 4, PSA 90.46, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)cc2c(=O)c3ccccc3oc12
InChIKey: VACOADUNGKRHIY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 254.24, ALogP 2.95, HBA 3, HBD 1, PSA 67.51, QED 0.68
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1Cl
InChIKey: COLBFFWOKLWBGN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.28, ALogP 3.84, HBA 5, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): CN(C)c1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: GYAPSPMVYQLOEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.58, ALogP 4.11, HBA 6, HBD 1, PSA 63.57, QED 0.39
Compound (SMILES): COc1cc(NC(=O)[C@H](N)C2CCCC2)ccc1-c1cnco1
InChIKey: IFDXZPRFQWCTGX-MRXNPFEDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.37, ALogP 2.81, HBA 5, HBD 2, PSA 90.38, QED 0.89
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)ccc1C#N
InChIKey: XWBGCRSWFMZQTD-BIHRQFPBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 14.89 nM (pChEMBL 7.829999923706055)
Descriptors: MW 476.6, ALogP 3.1, HBA 6, HBD 2, PSA 122.85, QED 0.66
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: XXLSODLVHDAKAN-FQEVSTJZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 497.4, ALogP 4.34, HBA 5, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): O=C(Nc1cccc(OCC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: DMMGKNCBLSSADA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.59, ALogP 5.11, HBA 5, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)ncn1
InChIKey: SIIQKZPELCBJKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.48, ALogP 5.25, HBA 5, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(OC)c2ccccc2)n1
InChIKey: DCEJRUFZZCXACB-DJGLPDFBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 2.32, HBA 4, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cn1
InChIKey: MPUBMJCSEANNKB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 470.53, ALogP 5.74, HBA 6, HBD 1, PSA 58.87, QED 0.33
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)n3)c2)CC1
InChIKey: DJYPVJMJUPDBHO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 581.65, ALogP 5.26, HBA 8, HBD 3, PSA 111.72, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: PTUZFVHFRTYKJO-ZQAYLKFXSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 776.74, ALogP -1.38, HBA 10, HBD 9, PSA 304.09, QED 0.07
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nn2)CC1
InChIKey: XYXQHAUYFPXZQW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 464.88, ALogP 4.18, HBA 8, HBD 2, PSA 82.1, QED 0.58
Compound (SMILES): NC[C@H](NC(=O)c1ccc(OCC2CCCCC2)cc1)c1ncc(CO)s1
InChIKey: FUWSAPZGHSZRAE-SFHVURJKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 389.52, ALogP 3.02, HBA 6, HBD 3, PSA 97.47, QED 0.64
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)/C=C/c3cccc(C(F)(F)F)c3)c2C1=O
InChIKey: AMYUTOOMKHDJGF-PKNBQFBNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 646.62, ALogP 4.37, HBA 6, HBD 2, PSA 128.88, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-c3ccncc3)c2)c2cc3c(cc2O)OCO3)C1
InChIKey: DSSHQRSEFMMKRO-OSMGYRLQSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: PYUATRAOZQVVMY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 364.45, ALogP 3.03, HBA 5, HBD 1, PSA 75.19, QED 0.88
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(OC)c1
InChIKey: NKSSXIHSTUHZMZ-QFEZKATASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP 3.03, HBA 9, HBD 2, PSA 137.9, QED 0.28
Compound (SMILES): O=C(CCn1c2ccccc2c2c[n+](Cc3ccccc3)ccc21)N1c2ccccc2Sc2ccccc21.[Br-]
InChIKey: XMDNJVWLAXFRON-UHFFFAOYSA-M
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.66, ALogP 7.35, HBA 3, HBD 0, PSA 29.12, QED 0.23
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCn4cc(COCCOCCOCCOCCOCCOCCOCCCCCC[C@@H](C)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: OQHDVVCIKZLANK-NDROFJCCSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1412.33
Compound (SMILES): Cc1cnc(N(C)C)nc1-c1cnn2ncccc12
InChIKey: UGVGSCFYIWCEKK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.3, ALogP 1.56, HBA 6, HBD 0, PSA 59.21, QED 0.69
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cncc(C(F)(F)F)c2)ccn1
InChIKey: DIOUIHSMUHGAMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.39, ALogP 3.88, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIKey: WHELPQVBBOUXAO-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant wild type human N-terminal His6-tagged BTK expressed in baculovirus incubated for 20 mins by TR-FRET based competitive binding assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 480.53, ALogP 3.63, HBA 6, HBD 3, PSA 116.15, QED 0.35
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-n3cc(Cl)ccc3=O)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: LKBCBNMJZSQUQN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 572.04, ALogP 3.94, HBA 10, HBD 1, PSA 129.72, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc3ccccc3c2)nc(C(=O)O)c1
InChIKey: OAGOSWGQLAOVCV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 293.32, ALogP 3.82, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1C1CCOCC1)C23
InChIKey: LGNWXTBAJBCGNX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 570.55, ALogP 3.28, HBA 8, HBD 1, PSA 91.65, QED 0.57
Compound (SMILES): CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: GGRYWZMHIBCAQB-ZBFHGGJFSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 370.22
Compound (SMILES): Cc1ccc(CN2C(=O)N(Cc3ccc(C(=O)NO)cc3)C(=O)C2Cc2ccccc2)cc1
InChIKey: PAXHFBCCRJABOU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.5, ALogP 3.69, HBA 4, HBD 2, PSA 89.95, QED 0.33
Compound (SMILES): COc1ccc(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)c(OC)c1
InChIKey: MDCQFRCYMAGEQG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 521.04, ALogP 6.45, HBA 7, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)[C@H]1[C@@H]2CN(C(=O)[C@@H]3C[C@@H]4CC[C@H]3C4)C[C@@H]21
InChIKey: FSVZYJLOMKNART-SCDLFQHWSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.54, ALogP 1.56, HBA 6, HBD 1, PSA 82.84, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCc3cn(CCOc4ccc(Cn5c(-c6ccc(O)cc6)c(C)c6cc(O)ccc65)cc4)nn3)c2)cs1)C1CCCCC1
InChIKey: PCWWNMMGAIOQTB-AUERFDFKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 995.22, ALogP 8.37, HBA 15, HBD 4, PSA 195.19, QED 0.04
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)ncc2C)s1
InChIKey: BFQURZQIPAVHMX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 563.73, ALogP 3.34, HBA 10, HBD 2, PSA 109.83, QED 0.47
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC1(O)CC1)C23
InChIKey: CLBKJQMFRXONEW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 556.52, ALogP 2.62, HBA 8, HBD 2, PSA 102.65, QED 0.56
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(O)nc3)C2=S)cc1C(F)(F)F
InChIKey: BQVQKLJAAGDPIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.39, ALogP 3.13, HBA 6, HBD 1, PSA 93.35, QED 0.75
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccccc1F
InChIKey: CLGAOMYQKGWKBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 207.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.49, ALogP 4.04, HBA 7, HBD 1, PSA 82.45, QED 0.34
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br
InChIKey: BPLPIBNWDLPUKP-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding affinity to recombinant N-terminal His-tagged CASK (1 to 337 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 610.35, ALogP 4.85, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3cccc(OC)c3OC)c2C1=O
InChIKey: XSXFISRVGSLSQZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 247.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 598.66, ALogP 3.33, HBA 8, HBD 2, PSA 130.27, QED 0.3
Compound (SMILES): CC1Nc2ccc(Cl)cc2-n2cccc21
InChIKey: JMPCNHZNRPOGSV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 218.69, ALogP 3.62, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC3CN4CCC3CC4)n2)cn1
InChIKey: FQUMKGALYJKXQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 307.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 389.39, ALogP 3.01, HBA 7, HBD 2, PSA 89.76, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(CCc3ccc(F)cc3)CC1)C2
InChIKey: JMQNYQSOKQPOBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 429.51, ALogP 4.63, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CC1(C)[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)C[C@H]1C(N)=O
InChIKey: NLJJDZMBYLCWHR-GOEBONIOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.42, ALogP 3.29, HBA 6, HBD 3, PSA 116.72, QED 0.66
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5cccs5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: UGHWDVXMDNCPBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 201.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.5, ALogP 5.78, HBA 9, HBD 4, PSA 141.34, QED 0.23
Compound (SMILES): CN1CCN(CC#Cc2n[nH]c3ccc4nc(-c5c[nH]nc5C(F)(F)F)c5c(c4c23)CCCC5)CC1
InChIKey: UMAQLJIXCUTUBC-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.54, ALogP 4, HBA 5, HBD 2, PSA 76.73, QED 0.41
Compound (SMILES): CC(=O)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: YYTPURZIQUWYQR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 392.34, ALogP 2.81, HBA 6, HBD 2, PSA 93.84, QED 0.7
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2C(F)(F)F)n1
InChIKey: GRBXPEMNWYLEBF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CC(C)C1OC(=O)N(C2CCOC2)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: BCVNFOAUEOSFGM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.39, ALogP 3.65, HBA 7, HBD 2, PSA 96.81, QED 0.75
Compound (SMILES): CC1(C)[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)C[C@@H]1C(N)=O
InChIKey: NLJJDZMBYLCWHR-ZBFHGGJFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.42, ALogP 3.29, HBA 6, HBD 3, PSA 116.72, QED 0.66
Compound (SMILES): COc1cccc(-c2n[nH]c3ncc(Nc4ccccc4)cc23)c1
InChIKey: GKMMMXOMBMNEKU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 316.36, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: OSTDVQJIJHIXLZ-KZXPPTAISA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 1168.28
Compound (SMILES): O=C1CCCN1c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: PONODDUVQSJBMZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.39, ALogP 2.13, HBA 6, HBD 2, PSA 100.21, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIKey: OVJKTOJIQGHSQP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at ADRB2 (unknown origin)
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.26, ALogP 2.32, HBA 6, HBD 0, PSA 66.63, QED 0.69
Compound (SMILES): Cn1ncc(Nc2ccc(F)cc2)c(Cl)c1=O
InChIKey: ZMOKGCAFEOMLSC-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 253.66, ALogP 2.32, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)NCCOCCOCC(=O)O)C(=O)O
InChIKey: VVJVADSWOMWVRG-LCALOIESSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP1R (unknown origin) CRE-bla expressed in CHO-K1 cells assessed as receptor potency incubated for 1 hrs by time resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 0.0723 nM (pChEMBL 10.140000343322754)
Descriptors: MW 1026.41
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)ccc1O
InChIKey: MQZJAPDJFVDHSZ-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 15580 nM (pChEMBL 4.809999942779541)
Descriptors: MW 377.44, ALogP 2.63, HBA 5, HBD 1, PSA 76.8, QED 0.81
Compound (SMILES): COc1ccc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCNC(=O)CCCCC(=O)NO)nc2c1
InChIKey: DBBLWZNNVCFABF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as effect on H3K9Me2 levels incubated for 48 hrs by immunofluorescence in-cell western assay
Measurement: IC50 = 7136 nM (pChEMBL 5.150000095367432)
Descriptors: MW 549.68, ALogP 3.31, HBA 9, HBD 5, PSA 140.74, QED 0.12
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C[C@](C)(F)C#N
InChIKey: JTBDQSWDFRWXRT-SGNOPVRASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.57, ALogP 5.31, HBA 4, HBD 1, PSA 55.29, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1-c1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[nH]1
InChIKey: YISUIHNSTXREED-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.92, ALogP 4.87, HBA 4, HBD 1, PSA 72.05, QED 0.67
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in baculovirus expression system by fluorescence method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: DFKQURQDTYOOOY-INJMXHEASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 725.69, ALogP -2.71, HBA 10, HBD 8, PSA 301.09, QED 0.08
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CN(C)C3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GVCDBKPGHJYKCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 603.63, ALogP 3.37, HBA 10, HBD 1, PSA 114.59, QED 0.34
Compound (SMILES): N#Cc1cc2cc(C(=O)[O-])ccc2c2cnccc12.[Na+]
InChIKey: BWSSSWKQBHDKBQ-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.24, ALogP 2.96, HBA 3, HBD 1, PSA 73.98, QED 0.67
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(Cl)cc3)nc3ccccc23)n[nH]1
InChIKey: WLSXPLBXHQDNJE-ZDUSSCGKSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.89, ALogP 5.49, HBA 5, HBD 3, PSA 78.52, QED 0.4
Compound (SMILES): CN(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)C)cc3O2)cc1
InChIKey: RUTGPFSWZCDEEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.41, ALogP 3.22, HBA 7, HBD 1, PSA 105.61, QED 0.82
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: YUPVEGOHAMBNNQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 479, ALogP 6.41, HBA 5, HBD 1, PSA 72.19, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: ROORXZLBXUUPAD-XLIONFOSSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 527.52, ALogP 4.96, HBA 5, HBD 1, PSA 71.53, QED 0.44