lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnc(N3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: MJYXDTOAUVOSSR-CYBMUJFWSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.33, ALogP 4.53, HBA 6, HBD 1, PSA 63.17, QED 0.58
Compound (SMILES): CC1(C)CCC(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1
InChIKey: GVBIDQYYPIJJNV-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.6, ALogP 4.39, HBA 4, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HFSDFPGWRRLCFG-ZMVGRULKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 618.69, ALogP -0.63, HBA 8, HBD 5, PSA 196.87, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CC(=O)N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: JFCNNUXZPAQFEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 100.5 nM (pChEMBL 7)
Descriptors: MW 493.95, ALogP 4.19, HBA 7, HBD 2, PSA 105.68, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3C)s2)cc(C)c1O
InChIKey: CFCGDHSTDCDTTP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.43, ALogP 4.98, HBA 4, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(N1CC=C[C@@H](O)[C@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: MWUCDNHGHRPWFU-KAYWLYCHSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.54, ALogP 4.4, HBA 6, HBD 1, PSA 80.48, QED 0.43
Compound (SMILES): Fc1ccc(-c2cc3nc(-c4ccco4)c(-c4ccco4)nc3cc2Br)c(F)c1
InChIKey: CPWXAZHQMYMTKO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 453.24, ALogP 6.86, HBA 4, HBD 0, PSA 52.06, QED 0.3
Compound (SMILES): O=S1(=O)CCCCN1C[C@@H](O)Cn1c2ccccc2c2ccccc21
InChIKey: KQSYLMFIQXXHQD-OAHLLOKOSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.46, ALogP 2.58, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: QOEZQHJNDYABPZ-FAMUSVHTSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 305.28, ALogP -2.68, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): Cn1cc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)c(C(F)(F)F)n1
InChIKey: MZFAUIFIADPAFR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.45, ALogP 5.27, HBA 7, HBD 2, PSA 80.55, QED 0.55
Compound (SMILES): Fc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: LUVOTYXXGWODOF-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 114.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 241.31, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CCCc1nn(-c2ccccc2F)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: KTSKGGBIFOAVNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 465.44, ALogP 3.8, HBA 9, HBD 2, PSA 149.46, QED 0.41
Compound (SMILES): COc1cccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: QFUZNRWVBZYVFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.38, ALogP 2.6, HBA 6, HBD 2, PSA 84.32, QED 0.56
Compound (SMILES): Cc1c(OCC(O)CN2CCC(O)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: VIIXGCDJLIQYIW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 636.66, ALogP 3.66, HBA 10, HBD 4, PSA 150.55, QED 0.18
Compound (SMILES): C(=C/c1ccc(OCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: SJAKUNBAYWZRAM-BTKVJIOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 541.7, ALogP 8.79, HBA 1, HBD 0, PSA 9.23, QED 0.08
Compound (SMILES): Cc1cccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: GKCMVPCOPWLIIZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.54, ALogP 5.65, HBA 2, HBD 1, PSA 22.27, QED 0.46
Compound (SMILES): CS(=O)(=O)N(Cc1cccc(F)c1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: OVERNVXALKTLQP-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 3143 nM (pChEMBL 5.5)
Descriptors: MW 426.51, ALogP 3.76, HBA 4, HBD 1, PSA 62.54, QED 0.49
Compound (SMILES): CC1(C)CC(Nc2ccc(-c3cccc4ccccc34)nn2)CC(C)(C)N1
InChIKey: APMDQRMRXAZMDY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.51, ALogP 5.02, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): CC(C)(C)c1cccc(OCCOc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: DPLUHNJIYWLIIS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.45, ALogP 4.39, HBA 4, HBD 1, PSA 64.99, QED 0.73
Compound (SMILES): CC1(C)CCN(c2ncnc3c2cnn3CCN2CCCCC2)C1
InChIKey: KNVMKWMIXDJQAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 328.46, ALogP 2.55, HBA 6, HBD 0, PSA 50.08, QED 0.86
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cn1
InChIKey: AHNAIFAKGFYBHO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human GST-tagged IDO1 (1 to 404 residues) using D-Tryptophan as substrate
Measurement: IC50 = 260.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 598.39, ALogP 3.29, HBA 10, HBD 6, PSA 192.68, QED 0.04
Compound (SMILES): CC(C)Oc1ccc(-c2cn3c(n2)CCC3)cc1CNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: WLIGSGXPGRTAPA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 9.89 nM (pChEMBL 8.010000228881836)
Descriptors: MW 458.39, ALogP 5.45, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: JKUYFGZERFYLSJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.52, ALogP 1.44, HBA 8, HBD 2, PSA 128.08, QED 0.4
Compound (SMILES): COc1ccccc1-c1nccc2c(Nc3ccc(F)c(F)c3)c(N)oc12
InChIKey: IWYFYHUBDOWESR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.36, ALogP 5.11, HBA 5, HBD 2, PSA 73.31, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccc(F)cc3)cn2)c1
InChIKey: MDBCUBGXHYXSNR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 311.32, ALogP 3.03, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: ZGURTURZDKENSF-HPCXZISPSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 0.8586 nM (pChEMBL 9.069999694824219)
Descriptors: MW 3643.21
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1
InChIKey: APJMAQHTUILKLX-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 448.57, ALogP 2.44, HBA 6, HBD 3, PSA 103.59, QED 0.51
Compound (SMILES): COc1cc2cc(C(=O)Nc3cc(C(=O)NC(CN)c4ccccc4)ccc3C)c(=O)[nH]c2cc1OC
InChIKey: BINVLXSCUPDOKZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full-length GST-tagged DYRK1A expressed in baculovirus expression system using RRRFRPASPLRGPPK as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 500.56, ALogP 3.54, HBA 6, HBD 4, PSA 135.54, QED 0.29
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: LXCYBYBVIQAOJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 389.54, ALogP 4.44, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2F)c1
InChIKey: QNCYOEYMNMZNBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 331.28, ALogP 2.82, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): O=c1cc(Cc2ccc(Br)cc2)[nH]c(=O)n1O
InChIKey: HCXAPXWBPKCKLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.11, ALogP 1.13, HBA 4, HBD 2, PSA 75.09, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3OC(=O)N(C)[C@H]3C2)cc1
InChIKey: HRNXBLXENLBDFN-IJOLKFQISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 589.71, ALogP 3.02, HBA 8, HBD 2, PSA 134.71, QED 0.39
Compound (SMILES): Nc1nc2oc3ccc(N4CCOCC4)cc3c(=O)c2cc1C(=O)Nc1nn[nH]n1
InChIKey: AJNUNEZPUCBMIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.38, ALogP 0.53, HBA 10, HBD 3, PSA 165.15, QED 0.41
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: NTZKYNDSECAROW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDM assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.06, ALogP 4.91, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): CN(C)C(=S)N/N=C1\CNc2ccccc21
InChIKey: SMKPPNZLXDSORZ-JLHYYAGUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 234.33, ALogP 1.25, HBA 3, HBD 2, PSA 39.66, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)c4ccnnc4)CC3)n2c1
InChIKey: ADVAZMVHCQUELK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 560.47, ALogP 3.43, HBA 8, HBD 1, PSA 112.8, QED 0.38
Compound (SMILES): NC(=O)c1cc[n+](C/C=C/C[n+]2cc(Cl)c(/C=N/O)c(Cl)c2)cc1.[Br-].[Br-]
InChIKey: KTFNHOKTTOEJNB-SEPHDYHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric method
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 367.24, ALogP 1.73, HBA 3, HBD 2, PSA 83.44, QED 0.27
Compound (SMILES): Clc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1Cl
InChIKey: BUZZXBFSSZLRJQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.16, ALogP 5.46, HBA 4, HBD 0, PSA 52.06, QED 0.49
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: AEFFENQISAXIKE-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 488.59, ALogP 6.29, HBA 6, HBD 1, PSA 66.3, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1ccccc1O
InChIKey: WKBVMOQHKHAJNZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.48, ALogP 5.41, HBA 5, HBD 2, PSA 62.22, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=N)Nc2ccccc2C(F)(F)F)c1
InChIKey: DVIJFJSZZNOTLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human MCF7 cells transfected with constitutively active NH2-terminally truncated C1199 Tiam1 construct
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.32, ALogP 4.78, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN([C@H](CO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FWEYUOJQQUVBNA-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 655.64, ALogP 4.76, HBA 6, HBD 3, PSA 127.25, QED 0.1
Compound (SMILES): C[Si](C)(C)c1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: AZBVBXATZZJLBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.52
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1N([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ODMLGZQCAUFYDZ-VHNXJUCRSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 662.71, ALogP 2.11, HBA 11, HBD 2, PSA 191.91, QED 0.25
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CC)CCN(C)C
InChIKey: SQRVGFKCWSJLGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.66, ALogP 5.06, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIKey: REYACJNTTOCQLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.24
Compound (SMILES): CCOC(O)(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)CC(N1C(=O)c3ccccc3C1=O)CC2
InChIKey: KEXBZGDNENAAMU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3beta expressed in baculovirus expression system using ser/thr-9 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.56, ALogP 3.16, HBA 9, HBD 4, PSA 141.09, QED 0.27
Compound (SMILES): CN(C)CCN1CCN(c2nc(NCc3cccc(Cl)c3)c3cc(-c4ccn(C)c(=O)c4)ccc3n2)CC1
InChIKey: HMMQBABBIJBDQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 532.09, ALogP 3.94, HBA 8, HBD 1, PSA 69.53, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCN(Cc4ccccc4)CC3)cc2)COc2ccccc21
InChIKey: NEHAVMDCVKTELO-LKUDQCMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 21020 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.57, ALogP 4.54, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): CC(C)CC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4n3C)sc21
InChIKey: YMBFFLHVYTXNDP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.5, ALogP 3.77, HBA 5, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCCc3ccc(Cl)cc3)c2c1
InChIKey: IWVYXOFWBNYJNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 534.11, ALogP 4.89, HBA 8, HBD 1, PSA 73.56, QED 0.33
Compound (SMILES): N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4cnccn4)CC3)n2c1
InChIKey: FFYYVVYSXZNFMG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 534.02, ALogP 4.94, HBA 7, HBD 0, PSA 90.42, QED 0.32
Compound (SMILES): CCCc1nc(-c2ccccc2)cn1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: FIOWBQBOVDGKBP-ZTKZIYFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.59, ALogP 6.1, HBA 6, HBD 1, PSA 85.94, QED 0.3
Compound (SMILES): CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)c(F)c3-2)C1
InChIKey: HZYGUYMZIQSDQB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in anisomycin-stimulated human THP1 cells assessed as reduction in hsp27 phosphorylation at Ser78 by FACS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 406.44, ALogP 3.05, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)C[C@@H]1CCCN1c1ncccn1)c1cccc(F)c1
InChIKey: FZKFRCHROZIAMT-CPJSRVTESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 558, ALogP 5.32, HBA 5, HBD 1, PSA 78.43, QED 0.41
Compound (SMILES): Fc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1C(F)(F)F
InChIKey: XEAVFDWCRPUMQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.39, ALogP 4.14, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): O=c1cc(Sc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O
InChIKey: JWNGNXCNIMNVGU-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 346.8, ALogP 3.25, HBA 5, HBD 2, PSA 75.09, QED 0.56
Compound (SMILES): COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: KVGQFDSHCXICPE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 519.03, ALogP 3.14, HBA 10, HBD 3, PSA 124.61, QED 0.41
Compound (SMILES): CC[C@@H](Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: ZDHMLADHONAIES-LJQANCHMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.41, ALogP 4.52, HBA 5, HBD 2, PSA 94.67, QED 0.56
Compound (SMILES): COCCN/C(=C1/N=CN(CCOC)C1=O)c1cc2cccnc2[nH]1
InChIKey: BJLUZSVKGBZXAC-CCEZHUSRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.39, ALogP 0.98, HBA 6, HBD 2, PSA 91.84, QED 0.55
Compound (SMILES): CC1=C(C(=O)OCc2ccc(C(C)(C)C)cc2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: BJYUXDRYFZRZQC-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 536.51, ALogP 7.09, HBA 4, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OCCCCn3ccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UPPOTCWDOBXBHM-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 66230 nM (pChEMBL 4.179999828338623)
Descriptors: MW 519.61, ALogP 5.9, HBA 8, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccc3c(c2)OCCO3)C2=C(CC(C)(C)CC2=O)N1
InChIKey: KLZQXIFZFJORDY-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 566.7, ALogP 5.25, HBA 8, HBD 1, PSA 103.4, QED 0.49
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)O[C@H]2CCCC[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIKey: UWVLNPDXTVRILC-LKSWOSLASA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 454.57, ALogP 6.15, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CCOCn1c(Cc2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O
InChIKey: QKRRXSFKEFNEDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.39, ALogP 2.5, HBA 6, HBD 1, PSA 73.46, QED 0.69
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccc(F)cc2)c1=O
InChIKey: XYPIRNZGHDKPQU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.46, ALogP 1.72, HBA 6, HBD 1, PSA 90.17, QED 0.68
Compound (SMILES): CCCCCCC(CCCC(=O)Nc1ccccc1)CCC(=O)NO
InChIKey: UXLCJJCZCBKZAI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa-S3 cell lysates preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 40 mins by fluorimetric method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 348.49, ALogP 4.67, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): O=c1[nH]c(SCc2ccc(F)cc2)nc2ccccc12
InChIKey: OYZOEJGJGNDJBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 286.33, ALogP 3.35, HBA 3, HBD 1, PSA 45.75, QED 0.59
Compound (SMILES): CCOc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIKey: LPZRXVYRMUKTQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 357.8, ALogP 3.9, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XPLQKYLQBOGIBI-ZTTXAYQISA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 829.96, ALogP -2.66, HBA 10, HBD 12, PSA 325.84, QED 0.02
Compound (SMILES): O=C(c1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12)N1CCNCC1
InChIKey: VMGLZHSMRZQQMJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.91, ALogP 4.37, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): Fc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: CJUOHMUQVUCXSI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 388.33, ALogP 3.94, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): COc1cccc(OC)c1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3ncc(C(=O)O)cc3F)C2)c(Cl)c1
InChIKey: JJVVPLHMDOFRRR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by mammalian one hybrid assay
Measurement: EC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 596.01, ALogP 5.41, HBA 9, HBD 2, PSA 127.38, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3OC(=O)N(c4ccccc4OC)[C@H]3C2)cc1
InChIKey: IVDJBVOKGLEAID-QIFQYSTGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 681.81, ALogP 4.61, HBA 9, HBD 2, PSA 143.94, QED 0.25
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc2[nH]1
InChIKey: HURQLAIYLLMAJA-VOTSOKGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.93, ALogP 6.19, HBA 3, HBD 1, PSA 50.68, QED 0.36
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: RGXSIHOPPNCWRM-YYDIQOBISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.27, ALogP -1.96, HBA 9, HBD 6, PSA 203.9, QED 0.2
Compound (SMILES): CSc1nc(Nc2cc(O)ccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: OPDQSMNCCLSERS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 446.36, ALogP 5.63, HBA 7, HBD 2, PSA 75.86, QED 0.23
Compound (SMILES): COc1cccc(C(=O)CN2CCC(Cc3ccccc3)CC2)c1.Cl
InChIKey: VQMHPALPJFFGIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 323.44, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)O)[C@H]1c1ccccc1
InChIKey: QWFRRFLKWRIKSZ-BIAGXBKMSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.32, ALogP 2.97, HBA 2, HBD 2, PSA 74.6, QED 0.91
Compound (SMILES): O=C(N1C[C@@H](O)C=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: XIJZONOVYVLTTL-FTJBHMTQSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 466.54, ALogP 4.4, HBA 6, HBD 1, PSA 80.48, QED 0.43
Compound (SMILES): N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: VKEAUFPGKRSARL-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 331.42, ALogP 2.72, HBA 5, HBD 0, PSA 84.96, QED 0.81
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(C5CC5)c(C(F)(F)F)c4)CC3)OC2=O)cc1
InChIKey: ITUDQYRKTZZWDP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 474.48, ALogP 5.27, HBA 4, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccc(Br)cc3)nn2)n1-c1ccccc1
InChIKey: UCSCYNNGBVQJNR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 490.39, ALogP 5.02, HBA 7, HBD 0, PSA 65.6, QED 0.26
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OC(C)c2ccccc2)n1
InChIKey: JKHKXGWHVHXXCS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes measured after 180 mins
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 331.44, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CCC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: PNPZDTYSNSOILZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 344.42, ALogP 3.13, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CCc1cc(-n2ccnc2)cnc1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: FNGUCVMCMUIVKO-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 317.36, ALogP 2.68, HBA 6, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): N#Cc1cn(C(=O)C2CCCCC2)c2ncccc12
InChIKey: BVEWUMOKKKJHKA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 253.3, ALogP 3.13, HBA 4, HBD 0, PSA 58.68, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3cccc(F)c32)n1
InChIKey: IIIVJEAZMHWWSX-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.51, ALogP 1.8, HBA 9, HBD 1, PSA 116.23, QED 0.64
Compound (SMILES): CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1=O
InChIKey: ADGNHDAHGYNARD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.94, ALogP 4.6, HBA 4, HBD 0, PSA 40.85, QED 0.47
Compound (SMILES): CCCOc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: HCLCCOFJLSBGLZ-BVZFJXPGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.58, ALogP 3.33, HBA 8, HBD 2, PSA 118.23, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc23)cc1
InChIKey: RNWLOBZNALLKCG-MDWZMJQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1114.09
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4OC)c3)ccc12
InChIKey: OADVSSLVLLDHTE-BGYRXZFFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 539.64, ALogP 4.83, HBA 7, HBD 3, PSA 104.82, QED 0.31
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: JWMKUJAOIPXYIG-PHIMTYICSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 464.39, ALogP 5.15, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cc(F)ccc1F
InChIKey: PYRZKUVMHMTSJN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 572.63, ALogP 5.27, HBA 5, HBD 2, PSA 115.22, QED 0.36