lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOC(=O)[C@@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: XFEJPTLRXOZZDA-GDLZYMKVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 535.73, ALogP 5.11, HBA 5, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)c(NC)n2)ccc1C
InChIKey: QDXRJXIJDJROFX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 593.64, ALogP 5.28, HBA 9, HBD 5, PSA 155.6, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N2CC(N3CCOCC3)C2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: BRYIAZWYWZPNGP-NGBXHMSZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 974.24, ALogP 3.78, HBA 15, HBD 3, PSA 211.14, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](N)C2)c2ccc(C#N)cc2)cc1
InChIKey: RALHDDGWBVCPCL-SFHVURJKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 412.52, ALogP 2.01, HBA 5, HBD 1, PSA 107.5, QED 0.81
Compound (SMILES): c1ccc(-c2cccc3ncnn23)cc1
InChIKey: WHTWBGXMEWFUBM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 195.22, ALogP 2.4, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): N#CCCN1N=C(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)OCC1=O
InChIKey: ANVAVASMVCIWJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 4228 nM (pChEMBL 5.369999885559082)
Descriptors: MW 382.81, ALogP 3.03, HBA 5, HBD 1, PSA 94.79, QED 0.86
Compound (SMILES): O=C(O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: SILOZEJYMKNNJD-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.47, ALogP 2.78, HBA 5, HBD 3, PSA 119.3, QED 0.33
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(Cc3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: SAPGBJFDRNBODB-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.05, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1cccc2ccccc12)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: AAJFXFMZFLVTJY-BHAVEJAISA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1225.43
Compound (SMILES): CC1(O)C2CC3CC(C2)C(CC(=O)N2CC(O)C2)(c2ccc(F)cc2)C1C3
InChIKey: GYOAVHNCAHIQFG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 373.47, ALogP 2.47, HBA 3, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc3cnn(-c4ccccn4)c3c2)cc1)C(=O)O
InChIKey: GCSJWOJPWPYSCO-OAHLLOKOSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 357.41, ALogP 4.35, HBA 4, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): COc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: OHUNPVCHRGBDHH-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2s1)NO
InChIKey: WYHYXQFJOFGEMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 54.46 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.4, ALogP 4.98, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=c1[nH]nc(-c2ccccc2Cl)o1
InChIKey: CSCRXHWRAQVFTE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 196.59, ALogP 1.68, HBA 3, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): O=CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: AYZRIKBBHZCKTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.41, ALogP 3.96, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-AUSIDOKSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat strriatum after 15 mins by liquid scintillation counting method
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): c1cncc(C(Cc2ccccc2-c2cncc3ccccc23)c2cccnc2)c1
InChIKey: RFBUSCZCNWSVLS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 387.49, ALogP 6.07, HBA 3, HBD 0, PSA 38.67, QED 0.37
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@@H]1C[C@H]1CNC(=O)c1cc3cccnc3[nH]1)CC2
InChIKey: GCPJLEFIDKNRJR-QUCCMNQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.5, ALogP 3.25, HBA 4, HBD 2, PSA 84.81, QED 0.67
Compound (SMILES): CCn1nccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1
InChIKey: IXOFUEHJXADDKF-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 600.6, ALogP 4.55, HBA 8, HBD 0, PSA 102.98, QED 0.24
Compound (SMILES): COc1ccccc1-c1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: GNKNIWWSXMYIAK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 332.3, ALogP 3.02, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): COc1ccccc1N1CCC12CN(CCCSc1nnc(-c3ccccc3)n1C)C2
InChIKey: YUMDWQNKTSWTQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 435.6, ALogP 3.94, HBA 7, HBD 0, PSA 46.42, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)OCCO
InChIKey: BNWUIVWAAONPFE-SMUZHKEXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 430.54, ALogP 5.2, HBA 4, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): CSc1ccc(-c2cnc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: OHZVXKQYXMVYBA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.42, ALogP 3.99, HBA 5, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(Cl)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: ZQJUNCGAKUAWPF-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 589.14, ALogP 4.89, HBA 7, HBD 1, PSA 88.15, QED 0.44
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCCCCO)c2ccccc12
InChIKey: SBNJVPBIYOLNDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 380.53, ALogP 4.5, HBA 3, HBD 2, PSA 54.26, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)n[nH]c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UOQHIIGJLLGARV-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.48, ALogP 3.23, HBA 6, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3(C)C)[nH]n1
InChIKey: XMVDIIYAPXFKPF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 362.46, ALogP 2.72, HBA 5, HBD 3, PSA 110.1, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCCOCCOCCOCCNC(=O)CCC6=[N+]7C(=Cc8c(C)cc(C)n8[B-]7(F)F)C=C6)c5)c4s3)C[C@H]2C)nc1
InChIKey: PFGSPTPYWJRHDS-UUWRZZSWSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 938.91
Compound (SMILES): C=CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: WOHVJFQJNVSXAC-FFQJLOJNSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.48, ALogP 2.26, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]
InChIKey: LOBAQJFXRBFPOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 317.6 nM (pChEMBL 6.5)
Descriptors: MW 515.62, ALogP 4.52, HBA 8, HBD 2, PSA 107.37, QED 0.18
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)c(NCc3ccccc3)n2c1
InChIKey: ZXUFVPIPULCJES-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 314.39, ALogP 4.32, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(C)cc2)CC[C@]314
InChIKey: BOLPORDOKHHIGF-UFUMISKJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 590.7, ALogP 3.68, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(c2ccccc2)C1
InChIKey: NFRXHHVTGYNJFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 562.68, ALogP 4.6, HBA 9, HBD 1, PSA 106.81, QED 0.33
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1
InChIKey: WJCFQHWPWMBXMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 425.4, ALogP 3.49, HBA 6, HBD 3, PSA 119.23, QED 0.52
Compound (SMILES): Nc1ccccc1-n1sc2ccccc2c1=O
InChIKey: PRLIOOFJTHOJPZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 242.3, ALogP 2.63, HBA 4, HBD 1, PSA 48.02, QED 0.67
Compound (SMILES): O=C(O)c1ccn(Cc2cc(Cl)cc3sc(N4CC=CCC4)nc23)n1
InChIKey: GVAQXDCQPSGECJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 374.85, ALogP 3.66, HBA 6, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): Cc1cc(C)n(C(=O)c2coc(-c3cccc(F)c3)n2)n1
InChIKey: LGDOAOMWMQQZJT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 285.28, ALogP 2.98, HBA 5, HBD 0, PSA 60.92, QED 0.73
Compound (SMILES): CNc1nc(CCc2cccc(OC)c2)nc2sc(C(=O)O)c(C)c12
InChIKey: LZNPEHCTJRQQHQ-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.44, ALogP 3.53, HBA 6, HBD 2, PSA 84.34, QED 0.7
Compound (SMILES): Oc1ccc(-c2ncc(C3CCNCC3)o2)c(F)c1
InChIKey: UKFKLMCMBKLIPF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 262.28, ALogP 2.65, HBA 4, HBD 2, PSA 58.29, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2O)C1
InChIKey: AUAKELGKFJLAIZ-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 480.52, ALogP 2.64, HBA 7, HBD 3, PSA 133.73, QED 0.49
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: NCJZQXPZUHLUSP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 415.24, ALogP 5.95, HBA 4, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2ccccc2Cl)cn1
InChIKey: WHBVZSCBCZZMKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.28, ALogP 5.23, HBA 5, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIKey: WFVGVXWSQSKGEL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) after 120 mins by liquid scintillation counting method
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.41, ALogP 4.1, HBA 6, HBD 1, PSA 76.87, QED 0.53
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nc3ccccc3s2)CC1
InChIKey: UGEULLSDLPSYBU-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.6, ALogP 7.15, HBA 4, HBD 1, PSA 48.47, QED 0.26
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIKey: WUAHSMFJJJYZOF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.45, ALogP 3.98, HBA 5, HBD 2, PSA 93.19, QED 0.49
Compound (SMILES): CC(=O)c1cc(-c2ccccc2N)[nH]c1C
InChIKey: WSWGBAXEVIRMAC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 214.27, ALogP 2.77, HBA 2, HBD 2, PSA 58.88, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: RLFLFPCKSKIEKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.05, ALogP 3.28, HBA 4, HBD 1, PSA 97.54, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccccc1Br)CCCC3
InChIKey: GEXMXRXLMUNSSF-UHFFFAOYSA-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 for 1 min by Ellman's method
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 505.41, ALogP 5.8, HBA 5, HBD 1, PSA 74.44, QED 0.45
Compound (SMILES): COc1ccc(CCNc2c(C)nc3c(N4CCOCC4)nccn23)c(-c2ccccc2)c1
InChIKey: CLWQGFRIAHPLIW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 443.55, ALogP 4.2, HBA 7, HBD 1, PSA 63.92, QED 0.46
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn32)CC1
InChIKey: KTQAEYIAPRUAEC-MKPDMIMOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.56, ALogP 5.57, HBA 7, HBD 3, PSA 135.5, QED 0.29
Compound (SMILES): CCNC(=S)NCCc1cccc2ccc(OC)nc12
InChIKey: ICRWGHMRXPLABG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.4, ALogP 2.27, HBA 3, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2n(CC)c1=O
InChIKey: ILGCVKNLRAVOKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 464.01, ALogP 5.06, HBA 5, HBD 3, PSA 100.43, QED 0.3
Compound (SMILES): Nc1nc(Cl)c2cc[nH]c2n1
InChIKey: VIVLSUIQHWGALQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 168.59, ALogP 1.19, HBA 3, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=O)COc1ccc(-c2ccc(F)cc2F)cc1C(=O)O)NC(=O)CC[C@H](NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: FIVIPLROOIGNFG-YIRGIRSZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells harboring mCerulean and mCitrine fused Epac protein assessed as increase in cAMP level up to 30 mins by fluorescence assay
Measurement: EC50 = 0.547 nM (pChEMBL 9.260000228881836)
Descriptors: MW 4256.99
Compound (SMILES): Cn1c(-c2ccc(CN3C(=O)CCC3=O)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: WBCMSGQWIABSQZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.43, ALogP 3.51, HBA 6, HBD 0, PSA 85.41, QED 0.48
Compound (SMILES): CCN(CCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: NADPLHFXAMIIDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 562.62, ALogP 4.21, HBA 9, HBD 2, PSA 119.7, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UUIVCDRHADWAMH-VYYVOJDASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14272
Assay: Inhibition of recombinant Sprague-Dawley rat plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1788.12
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)nc1Cl
InChIKey: RLRJQQRNOKCEKE-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 408.29, ALogP 3.51, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCCN(c4nc5cc(Cl)ccc5o4)C3C2)c1
InChIKey: GSWHSCSDJCTXBW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.94, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): CN(CCCNc1ccnc2cc(Cl)ccc12)CC12CC3CC(CC(C3)C1)C2
InChIKey: QZGNIMSXJSSCJV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 397.99, ALogP 5.84, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O
InChIKey: FTEMWJAKFXVGRR-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 446.93, ALogP 3.57, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: VVHOGOJXZCVGIT-IHZBLBIESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 894.86, ALogP 3.46, HBA 8, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=C(O[C@@H]1OC[C@@H](OC(=O)c2cc(O)c(O)c(Br)c2)[C@H](OC(=O)c2cc(O)c(O)c(Br)c2)[C@H]1OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIKey: ROBDOQOOPLMJIF-LOAUNPLLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1010.14
Compound (SMILES): CC(C)c1ccc2cc(C(=O)O)[nH]c2c1
InChIKey: DPDMFBGWQRIYBU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 203.24, ALogP 2.99, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)NO)c(C)c1
InChIKey: WNTDGEGDRGKOOM-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 14770 nM (pChEMBL 4.829999923706055)
Descriptors: MW 258.3, ALogP 0.09, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: KOXJJORRJNERRP-XCZOQMBCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 (unknown origin) expressed in HEK293 cells assessed as reduction in cell adhesion to fibrinogen after 2 hrs by MTT assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1211.21
Compound (SMILES): O=C(O)COc1ccc2ccn(CCCOc3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: YTIREQGJPWYZLM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 417.46, ALogP 5.37, HBA 5, HBD 1, PSA 69.92, QED 0.35
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)NC3CC3)c(C)c2)ncn1
InChIKey: ZYFNWPFFZHEIEQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.9, HBA 5, HBD 3, PSA 88.17, QED 0.79
Compound (SMILES): COc1ccc2nc(CCc3ccc(O)c(OC)c3)c(=O)n(CC(=O)O)c2c1
InChIKey: FRTBJSCPIWIRDX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.39, ALogP 1.99, HBA 7, HBD 2, PSA 110.88, QED 0.64
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: MPNICXIXNBEDOD-KRWDZBQOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.54, ALogP 3.81, HBA 7, HBD 4, PSA 99.17, QED 0.34
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1
InChIKey: PQEIMHBVHXTVNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.47, ALogP 2.75, HBA 8, HBD 1, PSA 113.72, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: XLJZYUNHARIFIX-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using Phenacetin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.98, ALogP 4.87, HBA 6, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: BUMOZGWKNUFPQQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 451.51, ALogP 6.14, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1cc(O)cc(O)c1)c1cccc(Br)c1
InChIKey: LBSCROAMTXMDNZ-LGMDPLHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured at 15 sec interval for 5 mins by fluorometric method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 366.24, ALogP 2.45, HBA 4, HBD 4, PSA 90.87, QED 0.38
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)C4)nc3C2=O)COc2ccccc21
InChIKey: MEJYZTNAPIUYHG-JRZJBTRGSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.51, ALogP 0.74, HBA 7, HBD 0, PSA 101.81, QED 0.69
Compound (SMILES): CN(C)CCNCc1ccccc1Sc1ccccc1F
InChIKey: KTCKZXMEXWKSMO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.43, ALogP 3.63, HBA 3, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(-c2ccccc2)c(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)n1
InChIKey: JUMHMLNVFHEBSN-VGOFRKELSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.55, ALogP 4.35, HBA 6, HBD 1, PSA 108.21, QED 0.6
Compound (SMILES): CC1(C)Oc2cc(C#Cc3c(F)cccc3C(F)(F)F)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: JAQGJQJXQBQRJV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 691.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 514.88, ALogP 7.72, HBA 2, HBD 1, PSA 37.91, QED 0.21
Compound (SMILES): COc1cc2c([C@@H](C)CNC(C)=O)c[nH]c2cc1Cl
InChIKey: RKHCTAKUYDTFHE-QMMMGPOBSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to MT1 receptor (unknown origin)
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 280.76, ALogP 3.07, HBA 2, HBD 2, PSA 54.12, QED 0.9
Compound (SMILES): NC(=O)c1cccc(NC2C(=O)NCc3cccc(c3)NC(=O)OCCc3ccc2cc3)c1
InChIKey: PZXFIUXZXJXYDG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 3.36, HBA 5, HBD 4, PSA 122.55, QED 0.49
Compound (SMILES): O=C(NCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIKey: ZEWVAMXMUWTHKF-KQWNVCNZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.59, ALogP 5.65, HBA 10, HBD 2, PSA 160.57, QED 0.1
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc4nc(N)[nH]c4c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: RGNVZYZZLBELDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 508, ALogP 4.66, HBA 5, HBD 4, PSA 133.73, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1OC(F)(F)F)c1c(NC(=O)C(F)(F)Cl)sc2c1CCC2
InChIKey: GNHSMUIDFYNTAO-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.8, ALogP 5.16, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCCCOP(N)(=O)N(CCCl)CCCl)cc23)c1
InChIKey: BYYWPKXODYXSLS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 522.37, ALogP 4.99, HBA 6, HBD 2, PSA 102.6, QED 0.14
Compound (SMILES): CNC[C@H]1CC[C@H](C(=O)N2C[C@@H](c3ccc(C#N)cc3)[C@H](c3ccc4c(cnn4C)c3)C2)CC1
InChIKey: IFFHYEXGKXIESO-YCINUXDISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.61, ALogP 4.18, HBA 5, HBD 1, PSA 73.95, QED 0.63
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CC(=O)N2CCCC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: XTQOFFMIXQXDJY-JEDKGROMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 875.11, ALogP 4.08, HBA 13, HBD 3, PSA 198.67, QED 0.19
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)c12
InChIKey: SXUTYOUZJINWCI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 368.4, ALogP 4.45, HBA 4, HBD 3, PSA 106.49, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCN[C@H](C)C3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: WQTMYTFWTYPJST-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.86, ALogP 2.49, HBA 6, HBD 3, PSA 98.83, QED 0.64
Compound (SMILES): CNC(=O)CCc1cccc2ccc(OC)nc12
InChIKey: DNWBHMKBAOQMBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(NCc3ccncc3)c21
InChIKey: JXZVGELAZZVXTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.39, ALogP 3.04, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCC(N)CC3)nc12
InChIKey: SAVQIVUHYCZXGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 287.32, ALogP 0.23, HBA 4, HBD 3, PSA 118.1, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: TWJIVSPAODGZQE-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): NS(=O)(=O)N1CCN(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)CC1
InChIKey: FACONIUNBCGEJX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 448.53, ALogP 1.02, HBA 8, HBD 2, PSA 134.65, QED 0.57
Compound (SMILES): Cc1cc(CNC(=O)c2ccc(C(C)(C)C)cc2)ccc1C(=O)O
InChIKey: FLDBTHKTEGUSDQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.41, ALogP 3.92, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): Cc1cc(-c2ccc(Cn3c(C)nc4c(N5CCOCC5)ncnc43)cc2)ccn1
InChIKey: GILPUSUJJCFBRD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 400.49, ALogP 3.39, HBA 7, HBD 0, PSA 68.96, QED 0.52