lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)c3ccccc3)ccc12
InChIKey: KHLSXVLGCMGZRA-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.32, ALogP 4.24, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIKey: WNGYCURBOWVNHW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 469, ALogP 6.31, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1
InChIKey: BOHYGHCQWOSGHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 364.43, ALogP 2.76, HBA 8, HBD 0, PSA 78.49, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H](C(C)C)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: JXJIXMLEXKCZPP-WGFPFELBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 607.98, ALogP 6.8, HBA 3, HBD 3, PSA 72.69, QED 0.24
Compound (SMILES): CN(C)Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: GTPPKRHMUPSFDH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 468.6, ALogP 5.51, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LBSJIZBYRZVTNK-OVPJFHAQSA-N
Target: Frizzled-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14332
Assay: Antagonist activity at Wnt3a-stimulated frizzled-2 (unknown origin) expressed in human HEK293superTOP flash cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1427.6
Compound (SMILES): CCn1c(SCCCCCC(=O)Nc2ccccc2N)nnc1-c1ccncc1
InChIKey: FNEWKJKRMLCCAK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 27130 nM (pChEMBL 4.570000171661377)
Descriptors: MW 410.55, ALogP 4.23, HBA 7, HBD 2, PSA 98.72, QED 0.29
Compound (SMILES): NCc1ccc(-c2ncc(OCCC3CCNCC3)nc2-c2ccc(CN)cc2)cc1
InChIKey: HTCICHPTDHYUQD-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 3.5, HBA 6, HBD 3, PSA 99.08, QED 0.52
Compound (SMILES): COc1cccc(Nc2nsc3ccccc23)c1
InChIKey: BJXRYJULQJEVLZ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 256.33, ALogP 4.05, HBA 4, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BOHWINNRAGTTTD-QVWIHFFISA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1134.37
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
InChIKey: FCUJMVMWOLCXGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 292.38, ALogP 3.73, HBA 2, HBD 1, PSA 28.26, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1NC(=O)c1cnc2cccnn12
InChIKey: NPNVQGHMJABXIZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.39, ALogP 3.96, HBA 6, HBD 2, PSA 101.28, QED 0.5
Compound (SMILES): COc1nc(C2=NOCC(c3cccc(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: JIWYIBXVIHTFAH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.84, ALogP 3.26, HBA 7, HBD 1, PSA 73.56, QED 0.75
Compound (SMILES): COC[C@H](O)CNC(=O)c1cccc2c1CCN2c1ccnc(Cc2cc(F)c(F)c(F)c2)c1
InChIKey: BXCSZLZXLIJTQA-GOSISDBHSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: YBRDBKBPQPOZNC-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.6, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.22
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)Nc1cccc(C(N)=O)c1)c1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIKey: DCOGUUWGJXYWFG-SANMLTNESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 542.46, ALogP 6.05, HBA 4, HBD 3, PSA 110.52, QED 0.24
Compound (SMILES): O=C(O)c1cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc(-c2ccc(C3CCNCC3)cc2)n1
InChIKey: AEXBNAXRFBSKFH-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 493.49, ALogP 5.18, HBA 6, HBD 2, PSA 92.93, QED 0.4
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2cccc3c2OC(F)(F)O3)CC1
InChIKey: YEMAFFUMFVWWCA-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.9, ALogP 6.14, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC4(CCCCC4)CN3)cc2)cc1
InChIKey: JHTORZALYOXAIJ-ZEQRLZLVSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 227.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.54, ALogP 4.09, HBA 4, HBD 2, PSA 88.71, QED 0.77
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4ccc[nH]c4=O)c3)c(=O)oc2c1
InChIKey: ROVYUMXWDJYFLI-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 501.58, ALogP 4.77, HBA 6, HBD 2, PSA 104.64, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(CCc3c(C)nc4oc(-c5ccccc5)nn4c3=O)CC2)cc1
InChIKey: PKWKWVHJLGYKKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.52, ALogP 3.03, HBA 8, HBD 0, PSA 76.11, QED 0.45
Compound (SMILES): Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(CCN5CCOCC5)cc4)c3n2)cc1F
InChIKey: UWGYODGLBGTABR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 452.47, ALogP 3.42, HBA 8, HBD 2, PSA 88.33, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(CN)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: HCMLTBDMVFNCAB-BHZDOTFFSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.36, ALogP 1.52, HBA 6, HBD 5, PSA 171.79, QED 0.28
Compound (SMILES): CC(C)c1cccc2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1
InChIKey: WZPMTUXLFXEYIB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 454.55, ALogP 3.24, HBA 7, HBD 1, PSA 103.18, QED 0.61
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1cc(C2CC2)c2c(ccc3[nH]ncc32)n1
InChIKey: IUMARYQWTKVJMI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.31, ALogP 4.4, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4cc(F)c(NC(=O)c5cc6c(n(-c7ccccc7)c5=O)CCCC6=O)cc4F)ccn3)CC2)CC1
InChIKey: MFZSNXAYRLASRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 711.77, ALogP 5.32, HBA 9, HBD 2, PSA 129.11, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: IJUVLRQDHNRBCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.54, ALogP 3.83, HBA 7, HBD 1, PSA 86.63, QED 0.3
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)c([C@@H](C)c2ccccc2)o1
InChIKey: DTQPMSDNSIEHLD-ZYIUAKIQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.41, ALogP 2.17, HBA 4, HBD 2, PSA 80.57, QED 0.86
Compound (SMILES): O=C(NCc1ccc2c(c1)CCN2C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: LRWNBFWESQAQCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.32, ALogP 5.13, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cncs3)nc2c1F
InChIKey: DXTAOMRWXAOUKD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.48, ALogP 2.88, HBA 10, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Cn3cc(CN4CCc5cc(OC)c(OC)cc5C4CCCN4C(=O)c5ccccc5C4=O)nn3)c2c1
InChIKey: JLEUABRXWVMKHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 691.79, ALogP 4.32, HBA 10, HBD 2, PSA 143.91, QED 0.16
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: BPIIWFUWNLBJHF-ADKRDUOOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.55, ALogP 9.87, HBA 4, HBD 1, PSA 76.07, QED 0.19
Compound (SMILES): COc1cc2c(NCC3CCC(c4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: FSACPLDXILRSSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 612.77, ALogP 7.18, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): CCC(c1nc2cc(Cl)ccc2[nH]1)[C@H]1[C@@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@@H]21
InChIKey: MPTQHRCGXTZZGU-ZIPGTUKPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 419.93, ALogP 6.84, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(C(=O)O)cc1
InChIKey: CQJQPRLRRCOLRL-IGAJHJTCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 3.46, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: UHABTHCQCIQHSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition of 5HT-induced contraction incubated for 15 mins
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.48, ALogP 2.84, HBA 6, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): Clc1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: YEQRPTVLWPWZTD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.85, ALogP 5.64, HBA 4, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cccc3[nH]ccc23)ccn1
InChIKey: NHQHHCQSIHRYHH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.44, ALogP 3.95, HBA 3, HBD 2, PSA 75.01, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: AGZZEEHMCBOBFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.5, ALogP 5.07, HBA 5, HBD 1, PSA 60.33, QED 0.36
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(CC3CC3)c12
InChIKey: HIOOSOOONHYLBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 432.52, ALogP 5.17, HBA 7, HBD 0, PSA 75.2, QED 0.43
Compound (SMILES): C[C@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: JNPNRKXZLIGUCT-AWEZNQCLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.46, ALogP 3.97, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(C4=CCN(C(=O)OC(C)(C)C)CC4)c(=O)n3c2)c1
InChIKey: FSOORFUPFALQAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 563.7, ALogP 4.87, HBA 9, HBD 1, PSA 97.64, QED 0.39
Compound (SMILES): CCCN(Cc1ccc(C(=O)NO)cn1)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIKey: QTOMNVPNGBVDPG-NJMHRBNOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 371.53, ALogP 4.16, HBA 4, HBD 2, PSA 65.46, QED 0.58
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3c(c2CN(CC(F)(F)F)C1=O)C(F)(F)C(=O)N3)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BJCIUGQLZIVCJA-AWEZNQCLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 626.97, ALogP 3.74, HBA 6, HBD 2, PSA 120.4, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2cncc(OC)c2)CC1
InChIKey: ZYMRNXUUUXKSAY-WHSLLNHNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.92, ALogP 5.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CC1(CCC(=O)N2CC3CC2CN3c2ccccc2)NC(=O)NC1=O
InChIKey: FVNSHIBSRDNGFJ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.4, ALogP 0.85, HBA 4, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): CC(=O)c1ccc2nc(Oc3ccc4c(c3)COB4O)ccc2c1
InChIKey: FGDFZCBXPWOWRA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 319.13
Compound (SMILES): Cc1cc(C=O)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1CCCC2
InChIKey: CVMXUVFDWROGBN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.45, ALogP 4.59, HBA 7, HBD 1, PSA 100.79, QED 0.63
Compound (SMILES): Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIKey: RIRLPRHYONYCHM-GXDHUFHOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 309.39, ALogP 4.62, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COc1cc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: XCEJHIKXGVYVHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR-TK (unknown origin) by ELISA
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.53, ALogP 6.15, HBA 5, HBD 2, PSA 85.89, QED 0.28
Compound (SMILES): O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: VXRQAHVFFNIFFC-BCTJHDQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cell membranes measured after 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 483.57, ALogP 3.01, HBA 5, HBD 4, PSA 97.82, QED 0.43
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: DWYHVSXEARXXHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 4646 nM (pChEMBL 5.329999923706055)
Descriptors: MW 596.72, ALogP 3.5, HBA 10, HBD 1, PSA 132.36, QED 0.27
Compound (SMILES): Clc1cnc(CNc2ccc3sncc3c2)s1
InChIKey: GFNPFAVLEASBJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK cells assessed as increase in menthol-induced intracellular calcium level incubated for 2 hrs by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): COc1cccc(Oc2cccc(CN3CCC(n4cc(C)c(=O)[nH]c4=O)CC3)c2)c1
InChIKey: OMHBKMYSXGDQEQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.5, ALogP 3.48, HBA 6, HBD 1, PSA 76.56, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21
InChIKey: SOKNKUMZPAEZEA-DENIHFKCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 396.49, ALogP 3.04, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: ZKCGCJFCLNOCSM-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 620.98, ALogP 4.96, HBA 8, HBD 5, PSA 192.48, QED 0.09
Compound (SMILES): O=C(O)c1cccc(COc2ccc3ccoc3c2)c1
InChIKey: ISSYSRUFRWRKKT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 268.27, ALogP 3.71, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): C[C@H]1CCC2C(=O)CCC(=O)C=C2C1
InChIKey: BTDRLAZGTLGRGV-YMNIQAILSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) by sandwich ELISA method
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 192.26, ALogP 2.28, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): Cc1nnc2ccc(N(C)CCC3CCNCC3)nn12
InChIKey: NRNFCRCQJVXXTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexafluor 647-conjugated PFI-1 from N-terminal-His6-tagged human BRD4 BD1 domain (44 to 170 residues) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 274.37, ALogP 1.26, HBA 6, HBD 1, PSA 58.35, QED 0.91
Compound (SMILES): C#CCn1cnc2c(-c3nc4c(s3)CCCC4)cc(C)cc2c1=O
InChIKey: CDIHUKINPVAZHA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.43, ALogP 3.34, HBA 5, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: ORQWGZYFYCYUSC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.78, ALogP 5.64, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: DAFXORGITPTPFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 312.33, ALogP 1.59, HBA 4, HBD 1, PSA 81.86, QED 0.93
Compound (SMILES): CCN(CC)CCCN1CCc2c(-c3cccc(COc4cc(OCc5cccc(C#N)c5)c(CNCCNC(C)=O)cc4Cl)c3C)cccc21
InChIKey: POUKZQOTJJYDEL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 708.35, ALogP 7.67, HBA 7, HBD 2, PSA 89.86, QED 0.1
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: ULBRYJHARDNUDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 464.54, ALogP 4.02, HBA 5, HBD 2, PSA 81.69, QED 0.57
Compound (SMILES): O=C(O)COc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: VNMVFUPWRMITBP-VMMWWAARSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.34, ALogP -1.62, HBA 10, HBD 5, PSA 167.39, QED 0.39
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QASMGTDNJHGVJW-NZKHRDNMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(F)c1
InChIKey: OSSQCGAASUFADY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 431.48, ALogP 4.18, HBA 8, HBD 0, PSA 77.28, QED 0.42
Compound (SMILES): O=C(O)c1cccc(COc2ccc3ccccc3c2Cl)c1F
InChIKey: PYQSWCQSMBJKRG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 330.74, ALogP 4.91, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: PTMARBOXAAIGND-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 474.37, ALogP 1.43, HBA 7, HBD 1, PSA 104.61, QED 0.7
Compound (SMILES): O=C1CCCC2=C1C(c1cccnc1)C1=C(N2)c2ccccc2C1=O
InChIKey: WKMJOFBKSOJVBX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.37, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: LSTMHRZEOHLEAB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 111.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 385.43, ALogP 3.67, HBA 6, HBD 3, PSA 92.07, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: LWSQFAIGIKDIAE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.85, ALogP 5.04, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: HWXCEFOGNFTPSF-XDFPRPEVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 599.52, ALogP 3.51, HBA 10, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): CCCCc1oc2ccc(S(=O)(=O)NC(C)C)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: HEKYSVUGPKEDKF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 584.82, ALogP 7.36, HBA 6, HBD 1, PSA 88.85, QED 0.12
Compound (SMILES): COc1cncc2c1[C@]1(O)[C@@H](CN3CCOCC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIKey: IFRZKYZIXROIRF-PUOQHSKASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A (unknown origin) assessed as inhibition of translation of RNA featuring highly structured 5'-UTR of c-Myc
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.48, ALogP 3.68, HBA 7, HBD 2, PSA 84.28, QED 0.47
Compound (SMILES): CCSc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: NRKCGWJFCSJXCY-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 357.39, ALogP 3.57, HBA 6, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(F)cc2)n1
InChIKey: VPQCQKZAXMGYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.22, ALogP 5, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: ABDRSFKRUXSAOV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 662.58, ALogP 4.81, HBA 9, HBD 1, PSA 113.43, QED 0.44
Compound (SMILES): CCN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(Cl)ccc1OC
InChIKey: MCWYCVLTQSVHRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 263.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.01, ALogP 5.52, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3c(C(C)C)nnc23)cc1
InChIKey: CCFOCUILNXDTDW-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.58, ALogP 5.31, HBA 8, HBD 1, PSA 107.71, QED 0.32
Compound (SMILES): CCN(CC)C(=O)CNc1cccc(S(N)(=O)=O)c1
InChIKey: GYDMNSXYXYCDGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 285.37, ALogP 0.61, HBA 4, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CO[C@@H]1CCN(c2cc(N3CCOCC3)cc(=O)[nH]2)[C@H]1Cc1ccccc1
InChIKey: GNYNSVCRNXNYNU-RBUKOAKNSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.47, ALogP 2.05, HBA 5, HBD 1, PSA 57.8, QED 0.87
Compound (SMILES): COCCOCCOCCOCCOCCNC(=O)CCC(=O)OC(CCCN)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: QHOTTZWILNLVKK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 841.44, ALogP 1.94, HBA 13, HBD 5, PSA 218.11, QED 0.05
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(C#N)c1
InChIKey: VHNFKNSUZFGTIF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 371.44, ALogP 3.78, HBA 4, HBD 2, PSA 84.81, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)s2)CC1
InChIKey: OUEAEXCLZZRXIZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 546.14, ALogP 4.62, HBA 7, HBD 1, PSA 78.01, QED 0.6
Compound (SMILES): Nc1nc(Cc2ccccc2)cn2c1nc1ccccc12
InChIKey: NULDMQXOPYHTEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2A receptor on T-cells assessed as increase of IL-2 production preincubated for 1 hr followed by addition of T-cell activator CD3/CD28 and measured after 1 hr by plate reader method
Measurement: EC50 = 164.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 274.33, ALogP 3.06, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): CCN(Cc1ncc(Cl)n1C)c1ccc2sncc2c1
InChIKey: MJXIHWPZDZOEGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 306.82, ALogP 3.71, HBA 5, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc3cc(Br)ccc3o2)cc1
InChIKey: GJYBAMCGWKFXIX-SZXQPVLSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 562.47, ALogP 4.44, HBA 7, HBD 2, PSA 131.83, QED 0.25
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4cnc5ccccc5c4)CC[C@]3(C)CC[C@]12C
InChIKey: RMDGZGIOYMSHRN-MPOPNXFASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 621.82, ALogP 8.78, HBA 6, HBD 1, PSA 85.72, QED 0.27
Compound (SMILES): CCOC(=O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: GLKGCAMNHVTYDH-ICGSVKGVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.5, ALogP 0.42, HBA 11, HBD 4, PSA 156.39, QED 0.27
Compound (SMILES): CC(C)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)N1CCCCC1=O
InChIKey: PZNKQEOIVWPVTA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.47, ALogP 5.04, HBA 2, HBD 1, PSA 53.17, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(OC2CCN(CC(F)(F)F)CC2c2ccc(F)c(F)c2)cc1F
InChIKey: ZBLYTMOPDJSMFJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 581.49, ALogP 5.38, HBA 5, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: RLFJBJRPILQKCY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 606.55, ALogP 7.44, HBA 7, HBD 2, PSA 88.61, QED 0.18
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)CCCN)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)cc1
InChIKey: LJUNHSKDVIBGKO-CHQNGUEUSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 757.89, ALogP 1.67, HBA 9, HBD 10, PSA 272.79, QED 0.03
Compound (SMILES): CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)n12
InChIKey: FVQBAVVDASYZLV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) by fluorometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.38, ALogP 2.15, HBA 8, HBD 1, PSA 124.43, QED 0.41
Compound (SMILES): COc1ccccc1-c1cn2c(nc3ccccc32)c(N)n1
InChIKey: WRHCFPLQFZRYIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 290.33, ALogP 3.14, HBA 5, HBD 1, PSA 65.44, QED 0.62
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2cc[nH]c2c1
InChIKey: TVIGYYOJLHHHKZ-SNAWJCMRSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 277.33, ALogP 2.99, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)N(Cc1cn(-c3ccccc3Cl)nn1)C(=O)C2
InChIKey: UBILSDYZVURYQJ-DJJJIMSYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human N terminal his-tagged HSP90 alpha (1 to 732 residues) expressed in Escherichia coli measured after 60 mins by Flourescence polarization assay
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 358.87, ALogP 3.85, HBA 4, HBD 0, PSA 51.02, QED 0.84
Compound (SMILES): CNC(=O)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: GOVKLTWMHQHXOQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 311.77, ALogP 3.55, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCN2C(=O)OC2CC2)C1
InChIKey: HYNKSAGQZSPYPJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.9, ALogP 3.36, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIKey: QUKLTKQLXYSPFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.52, ALogP 3.74, HBA 5, HBD 3, PSA 103.01, QED 0.4