lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIKey: NIUMYXYWSPDBFW-HXUWFJFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 534.56, ALogP 6.68, HBA 5, HBD 1, PSA 68.29, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccoc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BWZDLCCVRMCKON-OWOJBTEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 275.22, ALogP 2.5, HBA 6, HBD 2, PSA 113.81, QED 0.29
Compound (SMILES): c1cn2cc(-c3cnc4c(c3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: SCTDWLSAPWOTSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 484.56, ALogP 2.86, HBA 10, HBD 2, PSA 92.08, QED 0.44
Compound (SMILES): CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC(F)(F)F)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: YMWWATLOXLVNQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 613.98, ALogP 4.33, HBA 8, HBD 2, PSA 132.28, QED 0.28
Compound (SMILES): Cc1c2c(ccc3c(NCc4ccc(C(=O)NC5CCC5)cc4)ncnc32)nn1C
InChIKey: XXSCEVSOXOOMSG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 400.49, ALogP 3.72, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)c(Cl)c1
InChIKey: CKUPVWMDKZJWMT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 488.01, ALogP 4.06, HBA 7, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3cc(OC)ccc3F)ncc(-c3ccccc3)c12
InChIKey: YAMBOUKFZCHHPE-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 420.44, ALogP 4.33, HBA 7, HBD 1, PSA 77.75, QED 0.45
Compound (SMILES): COC1CCN(C(=O)Nc2ccc(-c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCNC(=O)OCc5ccccc5)c5ccccc5)n4)cc3)cc2)CC1
InChIKey: ZBTOMIXUSBVYGE-DUAROTRBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 797.96, ALogP 7.61, HBA 7, HBD 4, PSA 157.99, QED 0.08
Compound (SMILES): Cc1csc(Nc2ncccc2Oc2ccc(C#N)cc2)n1
InChIKey: LFZCYCHXWJGWSY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.37, ALogP 4.25, HBA 6, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1
InChIKey: NEJMWPNVCQYZKG-SVBPBHIXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of sirtuin 2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 674.82, ALogP 2.46, HBA 6, HBD 7, PSA 181.52, QED 0.08
Compound (SMILES): CCCN(C)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: PZZOCUIKGAUQOE-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.51, ALogP 4.33, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CCCn1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: DKACOEJFOLNKJC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 564.47, ALogP 8.48, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(CCc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: QKEXXXRJEHKPBE-WJDWOHSUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 437.46, ALogP 4.85, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): COc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1.Cl
InChIKey: JKPQEBDNWABOPQ-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.27, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): Nc1nc2[nH]c(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: HKWBWLAVVVNVRI-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 456.46, ALogP 0.93, HBA 7, HBD 7, PSA 203.29, QED 0.2
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta3 (Gly27 to Asp718 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): Cc1nn(-c2ccccn2)c2ncc(C(=O)O)cc12
InChIKey: HRAJYOFRJQJKON-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 254.25, ALogP 1.82, HBA 5, HBD 1, PSA 80.9, QED 0.75
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc(Cc2cc3ccccc3oc2=O)cc1
InChIKey: CZDGERYLMCSVEG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using butyrylthiocholine as substrate measured after 15 sec by Ellman's method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 404.42, ALogP 5.06, HBA 6, HBD 0, PSA 57.9, QED 0.39
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIKey: RMFOCEZBWXODRV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.32, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.87
Compound (SMILES): CC(=O)Nc1c(F)cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1O[C@@H](C)c1ccccc1
InChIKey: FRBRZGLUFOZRGD-JVPBZIDWSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.48, ALogP 3.96, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CCOc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: CKPYUSLYDAZVAA-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 574.03, ALogP 3.83, HBA 8, HBD 2, PSA 132.28, QED 0.31
Compound (SMILES): CN(C)c1ccc(C#CC(C)(O)c2nccs2)cc1Nc1ncnc2[nH]ccc12
InChIKey: DJJHFEKRVKJCHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 404.5, ALogP 3.48, HBA 7, HBD 3, PSA 89.96, QED 0.45
Compound (SMILES): C[N+]1(C)CCC(COC(=O)Nc2ccc(F)cc2-c2cccc(Cl)c2)CC1.O=C[O-]
InChIKey: JFVMYRHABJUKOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 391.89, ALogP 5.18, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1
InChIKey: JFNDCZDNQFTFQZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 490.56, ALogP 2.9, HBA 7, HBD 0, PSA 74.57, QED 0.44
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c2c1C(F)(F)F
InChIKey: XAZNMZFFUQEEJU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.41, ALogP 2.37, HBA 6, HBD 0, PSA 66.4, QED 0.59
Compound (SMILES): CC1CCN(c2cc(C(C)(C)C)ccc2CNC(=O)Cc2ccc3c(c2)CCC3)CC1
InChIKey: OBSVOQYADUXCPW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.63, ALogP 5.57, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=c1n(Cc2cc3ccncc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: ROXMYRJLBPXANS-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.45, ALogP 2.7, HBA 7, HBD 1, PSA 77.87, QED 0.5
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIZWLELAVBPDNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1969.46
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1ccnc2cc(F)cnc12
InChIKey: XBMLIULZOSKFDL-JCNLHEQBSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.48, ALogP 4.23, HBA 7, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cc2cc(Cl)ccc2[nH]1
InChIKey: ZROLCUCWVWIHCS-GIJQJNRQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 342.74, ALogP 3.49, HBA 4, HBD 2, PSA 100.39, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIKey: CYUGBWPMMZVPDP-HXUWFJFHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccccc1)NCc1ccccc1
InChIKey: CEBOAMBQCPCJSE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 526.75, ALogP 6.94, HBA 5, HBD 1, PSA 47.94, QED 0.27
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CC(=O)N(c2cccs2)C1
InChIKey: FLJSCZKFBCJGPG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 expressed in human HEK293 cells assessed as reduction in BzATP-stimulated TO-PRO-3 incorporation preincubated with compound and TO-PRO-3 for 15 mins prior to BzATP addition and measured after 1 hr by Fluo-3AM dye based flow cytometry
Measurement: IC50 = 2406 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.27, ALogP 3.72, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: BHOQJZNGXGVETB-GRKNLSHJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 699.72, ALogP 4.72, HBA 7, HBD 1, PSA 118.05, QED 0.29
Compound (SMILES): Cc1c(C(=O)N/N=C\c2ccc(O)c(O)c2O)oc2cccc(O)c12
InChIKey: LDELKHXVFGCHDM-WSVATBPTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 342.31, ALogP 2.33, HBA 7, HBD 5, PSA 135.52, QED 0.28
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCCNC(=O)c1ccc3c(c1)N2CCO3
InChIKey: XNNODJSGQXIIQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.45, ALogP 1.5, HBA 7, HBD 2, PSA 109.86, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCCN(Cc2ccccc2)CC1
InChIKey: SXONTRGMTYZOIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.36, ALogP 2.63, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cncs1
InChIKey: PYLOAMLUFDSYHN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 340.41, ALogP 3.34, HBA 7, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): N#Cc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1
InChIKey: LEWOTMFIDXXVLV-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 293.29, ALogP 1.8, HBA 8, HBD 1, PSA 115.53, QED 0.78
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)n1
InChIKey: DJGKZFNWDJGGEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.61, ALogP 2.42, HBA 10, HBD 3, PSA 124.61, QED 0.41
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Br
InChIKey: UFDMJQYKZQKYGS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 429.34, ALogP 2.73, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(C)ccc1C(=O)N2
InChIKey: ZEWJJWNQCKYGEU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 459.55, ALogP 3.62, HBA 8, HBD 2, PSA 85.86, QED 0.61
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CN3C(=O)CC[C@H]3Cn3ccnc3)cc2)cc1
InChIKey: MKEVDTVFPGXZGW-FQEVSTJZSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.45, ALogP 3.35, HBA 5, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): O=C1Cc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: VJNQFKVJLCPCMU-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 314.69, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): COc1cc2c3c(c1O)-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: COEIYPFBVNMGKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.35, ALogP 3.06, HBA 5, HBD 1, PSA 75.84, QED 0.68
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1C
InChIKey: JTEBLTWGSAXWEE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.18, ALogP 1.34, HBA 2, HBD 1, PSA 42.23, QED 0.66
Compound (SMILES): Nc1nnc(SCC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1
InChIKey: IUNQEXJRZWMEMG-QMMMGPOBSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of recombinant Escherichia coli KPC-2 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition and measured every 10 secs for 10 mins by spectrophotometric analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.22
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: JEEWMQSGYNEVAR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 652.71, ALogP 2.31, HBA 11, HBD 3, PSA 177.39, QED 0.16
Compound (SMILES): N#CCNC(=O)N1CC=C(c2cccc3nc(NC(=O)C4CC4)nn23)CC1
InChIKey: RXRJJVKGIFEVSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.4, ALogP 1.4, HBA 6, HBD 2, PSA 115.42, QED 0.79
Compound (SMILES): COc1nc(OC)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIKey: UBSFPQASQDJAJC-OGTWGDGJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.36, ALogP 1.98, HBA 6, HBD 0, PSA 85.1, QED 0.83
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: LVUMCDVBOOOTES-XLIKFSOKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]MIP-1095 from PSMA in human PC3-PIP cells after 1 hr by gamma counter analysis
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 954.73, ALogP 0.69, HBA 10, HBD 11, PSA 344.03, QED 0.04
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(=O)O)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
InChIKey: FOGCVBOYLNANGG-CABCVRRESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 519.43, ALogP 3.58, HBA 8, HBD 2, PSA 107.61, QED 0.49
Compound (SMILES): O=C(NO)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: NSFKADKQCJHZAO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.3, ALogP 2.31, HBA 4, HBD 2, PSA 71.33, QED 0.58
Compound (SMILES): COc1ccccc1CN(C)CCC/C=C1/OC(=O)c2cc(OC)c(OC)cc21
InChIKey: LSAIAHNBROHOSG-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 397.47, ALogP 4.14, HBA 6, HBD 0, PSA 57.23, QED 0.47
Compound (SMILES): CC(C)NC(=O)Nc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: VZPUJPYSNLPEKX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 378.44, ALogP 2.82, HBA 5, HBD 3, PSA 100.42, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIKey: JKJIATXPNOQKCJ-MRXNPFEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.48, ALogP 4.54, HBA 7, HBD 1, PSA 99, QED 0.31
Compound (SMILES): CCCP(=O)(Oc1ccccc1)C(NC(=O)OCc1ccccc1)C(C)C
InChIKey: WXGVNMKHNKESNM-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human proteinase 3 using flurogenic substrate as elastase substrate V by fluorescence assay
Measurement: Ki = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 389.43, ALogP 5.66, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CC1(C)CN2CCNCc3ccc(Br)c1c32
InChIKey: BOWKYNAGSRTBAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.2, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): O=C(CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1ccccc1)C2)Nc1ccccc1
InChIKey: JGMHDOYMMADCTL-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 377.49, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COCCOc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: XJEBSHOFIMSIIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.51, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cc1Cl
InChIKey: ZBXUUHPQYSCZPY-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.97, ALogP 4.93, HBA 2, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: CDLIBACUVFAKKX-QGMBQPNBSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 329.74, ALogP 3, HBA 4, HBD 4, PSA 97.71, QED 0.44
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: DCXVUQSMBOCIKC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 90.95 nM (pChEMBL 7.039999961853027)
Descriptors: MW 466.54, ALogP 3.15, HBA 9, HBD 2, PSA 109.94, QED 0.51
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(OC)c4)c(C)c3c2)CC1
InChIKey: PBWOYZALOXLQQU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 377.53, ALogP 4.55, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): CCn1cc(NC(=O)CCc2nc(-c3ccc(O)cc3)no2)c(C(=O)O)c1
InChIKey: VHZWNKNUKPIZDA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.37, ALogP 2.53, HBA 7, HBD 3, PSA 130.48, QED 0.58
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: YJXJWPIHVCCSOE-QNEJGDQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 543.65, ALogP 6.39, HBA 7, HBD 1, PSA 106.42, QED 0.22
Compound (SMILES): CC(C)n1cnc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1
InChIKey: GBSCURWKEPCSPX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 394.68, ALogP 3.39, HBA 5, HBD 2, PSA 84.22, QED 0.83
Compound (SMILES): NCCc1cc(S(N)(=O)=O)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: WDVWTPNEVTYLQC-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.8, ALogP 2.42, HBA 4, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): O=C(NO)c1cccc(-c2nc(CSc3ccccc3)n[nH]2)c1
InChIKey: QVMGSBXQLYQDEG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.38, ALogP 2.88, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: OPRQSQDMYPVYOV-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.57, ALogP 3.59, HBA 10, HBD 1, PSA 100.03, QED 0.46
Compound (SMILES): CCN(CC)C/C=C/C(=O)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: LRVQUKBVPJMLPP-UXBLZVDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.1, ALogP 6.76, HBA 7, HBD 1, PSA 79.82, QED 0.2
Compound (SMILES): CCCCc1nc(=O)cc(O)n1-c1ccccc1OC
InChIKey: FZZNDWZADHKAGJ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 274.32, ALogP 2.29, HBA 5, HBD 1, PSA 64.35, QED 0.91
Compound (SMILES): CC(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
InChIKey: CZZWOGGSAFJKEU-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 628.62, ALogP 6.02, HBA 8, HBD 2, PSA 135.28, QED 0.25
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccnc1O
InChIKey: JQSAINOKVMBNCG-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.22, ALogP 4.08, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): CC(C)NCCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: ZUJIGOQKZLKSKM-WSZKGZBVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.76, ALogP 6.34, HBA 3, HBD 3, PSA 52.49, QED 0.32
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4sccc4C)c3)cc2c1=O
InChIKey: OZDHTNMRYKMTFY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 527.63, ALogP 3.02, HBA 9, HBD 2, PSA 132.28, QED 0.36
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)[C@@H](C)C4)ccc21
InChIKey: KIRSCSRKCDRCNG-BVZFJXPGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.58, ALogP 4.95, HBA 5, HBD 1, PSA 88.32, QED 0.42
Compound (SMILES): Br.CSc1nc2ccccc2n1-c1csc(=N)n1CC(=O)c1ccccc1
InChIKey: QXJFGBCXQWQNKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 380.5, ALogP 3.97, HBA 7, HBD 1, PSA 63.67, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: UXLGTGHNTFHAGN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.35, ALogP 3.8, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1Cl
InChIKey: DULNGDODVYGKLI-ROUUACIJSA-N
Target: Serine/threonine-protein kinase LMTK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q04
Assay: Inhibition of LMTK3 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.02, ALogP 3.19, HBA 4, HBD 4, PSA 105.52, QED 0.46
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CC5COCC5C4)cc3)c2n1
InChIKey: HXAUKOJONYIXCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.51, ALogP 4.1, HBA 7, HBD 2, PSA 83.37, QED 0.44
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(C#N)c(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: SOGLLVPAKXSELZ-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of human recombinant His6Gb1-tagged HIF2alpha PAS B domain (240 to 350 residues)/human recombinant His6/FLAG-tagged ARNT PAS B domain (356 to 470 residues) interaction incubated for 15 mins by by AlphaScreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.38, ALogP 3.05, HBA 5, HBD 1, PSA 78.16, QED 0.88
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: KTERKZCXUGODHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 700.83, ALogP 5.39, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@H](O)Cn2ccc3cccc(C(=O)O)c32)c1
InChIKey: GOERAAJVARXHDP-JWQCQUIFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.54, ALogP 5.26, HBA 5, HBD 3, PSA 97.71, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)CC(=O)O)nn1CC(C)C
InChIKey: PHWLRUWQFPDCSZ-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.58, ALogP 4.43, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: XYSRFXJWVVBKGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 662.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 472.55, ALogP 1.71, HBA 9, HBD 2, PSA 113.79, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@H]1C
InChIKey: GELKDNJSUBLFHD-ADLMAVQZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.85, ALogP 3.97, HBA 3, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): C[C@H]1CNCCN1Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: OKSCPLIOISMHCQ-LBPRGKRZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 413.9, ALogP 2.71, HBA 5, HBD 2, PSA 84.66, QED 0.79
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)Nc2ccc(O)cc2)[C@@H](c2ccccc2)C1
InChIKey: YHTHEHWLTPHYSR-BJKOFHAPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 375.51, ALogP 6.2, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)C(F)(F)C(O)CCc1ccccc1
InChIKey: INCSMEXWPSKUGX-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.35, ALogP 2.93, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1F)NC1C2CC3CC(C2)CC1C3
InChIKey: UJPDGYXLZOYFGF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 288.37, ALogP 3.77, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DWHVELUHKZEMNM-CSSHXORXSA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to CBX1 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1214.43
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIKey: GZLLWIUBFDJKDF-MSOLQXFVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.4, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccccc3Cl)cc2)o1
InChIKey: UQKZRFSSTNPGDQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 18380 nM (pChEMBL 4.739999771118164)
Descriptors: MW 484.92, ALogP 3.69, HBA 7, HBD 2, PSA 123.42, QED 0.38
Compound (SMILES): N#CN1CC(OCc2ccc(-c3ccc4c(c3)OCO4)cc2)(c2ccccc2)C1
InChIKey: ZXODXOZCUBULBX-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 384.44, ALogP 4.29, HBA 5, HBD 0, PSA 54.72, QED 0.61
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1
InChIKey: PTOFZDQATQXAPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 451.4 nM (pChEMBL 6.340000152587891)
Descriptors: MW 526.68, ALogP 2.94, HBA 5, HBD 2, PSA 109.73, QED 0.34
Compound (SMILES): C=CCCC[C@]1(O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC#N)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: KZWSODRCEGYKIW-HHZNOXSWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 427.67, ALogP 6.25, HBA 3, HBD 2, PSA 64.25, QED 0.39
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCN(C)CC3)c(OCCN3CCN(C)CC3)c2)n1.Cl.Cl.Cl.Cl
InChIKey: PIKUZLCFIOUWGA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 610.79, ALogP 2.04, HBA 12, HBD 3, PSA 131.09, QED 0.28
Compound (SMILES): COc1cc(-c2ccc3nsc(N4C[C@@H](C)O[C@@H](C)C4)c3n2)cc(OC)c1OC
InChIKey: UKBYWJHGPUQLOD-BETUJISGSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to recombinant human GST-tagged GAK (1 to 329 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.52, ALogP 4, HBA 8, HBD 0, PSA 65.94, QED 0.62
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(CCO)CC1
InChIKey: WMGGSTWZOXPKQC-KSRMRMEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.47, ALogP 2.91, HBA 3, HBD 2, PSA 35.5, QED 0.81
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc4[nH]ccc4c3)s2)c(O)c1
InChIKey: RPOLLQWFRMKMDF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 309.35, ALogP 3.76, HBA 5, HBD 3, PSA 82.03, QED 0.53