lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NCCCCO)n2)[nH]c(C)c1C(C)=O
InChIKey: BZHIMJWVFLBIRF-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 433.58, ALogP 1.88, HBA 7, HBD 4, PSA 110.35, QED 0.36
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2N2CCOCC2)C[C@@H]2CCCC[C@@H]21
InChIKey: ZQLZLXLLKJJTQX-YSSFQJQWSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507, ALogP 2.77, HBA 10, HBD 1, PSA 126.19, QED 0.57
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4ccccc4)C3)cc2)C1
InChIKey: KQUXAUWZVIRDKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 3.07, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4cc[nH]c4n3)cc2Cl)CC1
InChIKey: KHJPACRYQMPZOD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 488.98, ALogP 5.03, HBA 7, HBD 2, PSA 86.38, QED 0.41
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)/C=C/c1ccc(C(=O)NO)cc1)(C3)C2
InChIKey: HCZMRRZYIBUPSV-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells measured after 2 hrs by Western blot analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.48, ALogP 3.68, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cccnc3n(CCCF)c2=O)CC1
InChIKey: ZITQFEKVCHACAD-OTVXOJSOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 345.42, ALogP 3.06, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3cccc4ccccc34)[C@H]2S1(=O)=O
InChIKey: DAESEQNBUAFJRE-GIFXNVAJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 522.58, ALogP 2.19, HBA 7, HBD 1, PSA 119.08, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccccc2Cl)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: BRKZRYRSJFBUIK-VGEUQUDGSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 517.97, ALogP 0.5, HBA 11, HBD 5, PSA 185.87, QED 0.25
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: JHAWXEVOLNLZAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 1717.5 nM (pChEMBL 5.760000228881836)
Descriptors: MW 425.45, ALogP 3.55, HBA 8, HBD 3, PSA 137.88, QED 0.37
Compound (SMILES): CC1(C)CCN(c2c(C#N)c(=O)[nH]c3cccnc23)CC1
InChIKey: CCHWIQBEBZYWKK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.35, ALogP 2.42, HBA 4, HBD 1, PSA 72.78, QED 0.87
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCc2ccc(O)cc2)c1C
InChIKey: DXPHSZKZHWVGIJ-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.43, ALogP 4.68, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): CCCOc1ccc(Cl)cc1CN(CCc1ccc(S(=O)(=O)N2CCC2)cc1)C(=O)Cc1ccc(F)cc1
InChIKey: OXMZOLQYQRVKBH-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 for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 559.1, ALogP 5.48, HBA 4, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): CCc1c(-c2csc(NC3CCNCC3)n2)[nH]c(C)c1C(C)=O
InChIKey: JPWOLTJLFQXSCV-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 332.47, ALogP 3.38, HBA 5, HBD 3, PSA 69.81, QED 0.73
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
InChIKey: MLLAVJGUUBZDGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 428.55, ALogP 4.06, HBA 4, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O
InChIKey: MKSZPWOPXXEADG-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding Assay: Microplates were coated with recombinant human integrin αVβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by a four-parameter logistic regression.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 508.63, ALogP 2.64, HBA 10, HBD 3, PSA 130.32, QED 0.26
Compound (SMILES): COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(N5CCOCC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIKey: GCJBWJJTRLJXPY-XNTDXEJSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 570.77, ALogP 6.91, HBA 5, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)NCCOCCOCCOCCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: SXUWWAFLFVDUCT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 977.17, ALogP 7.42, HBA 10, HBD 6, PSA 228.93, QED 0.02
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: IUZZTTWOAOHULY-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 466.02, ALogP 4.23, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): N#CCc1c[nH]c2ccc(Br)cc12
InChIKey: QPEAZVAMEMXQHF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Negative allosteric modulation activity at CK2alpha (unknown origin) assessed as inhibition of CK2alpha
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 235.08, ALogP 3, HBA 1, HBD 1, PSA 39.58, QED 0.81
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(CF)CC[C@](C)(C#N)C(N)=N3)c2)cn1
InChIKey: VQSSAERXLSTURK-RTBURBONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 371.39, ALogP 3.14, HBA 6, HBD 1, PSA 97.18, QED 0.89
Compound (SMILES): CCCCCCc1cc2ccc(OCC(=O)NC(CCSC)C(=O)O)cc2oc1=O
InChIKey: DIFWGEHGIHHYJQ-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP mediated TCA uptake in HepG2-hNTCP cells incubated for 15 mins using [3H] taurocholic acid as substrate by liquid scintillation counter analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 435.54, ALogP 3.62, HBA 6, HBD 2, PSA 105.84, QED 0.37
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3ccc(F)cn3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: FLVYLBRKKSWSEE-SKPFHBQLSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 454.59, ALogP 3.92, HBA 5, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIKey: FYGWLZMLCKWVQM-LMYPSOOHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 766.88, ALogP 6.69, HBA 13, HBD 4, PSA 203.55, QED 0.03
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(Cl)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: XBHGYVQRDLZESO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 467.97, ALogP 5.5, HBA 3, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2ccc(F)cc2)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3F)C2)c1O
InChIKey: SMGFVYRLURYNSF-SFHVURJKSA-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 incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 533.53, ALogP 4.53, HBA 7, HBD 1, PSA 93.89, QED 0.39
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC1=O
InChIKey: KFSUMIWMLQNGBO-FHWLQOOXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 656.81, ALogP -2.23, HBA 8, HBD 11, PSA 282.75, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CNC(=O)CCl)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1
InChIKey: PHNRQYQJWZHUTJ-QKDODKLFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 14.08 nM (pChEMBL 7.849999904632568)
Descriptors: MW 657.21, ALogP 1.38, HBA 6, HBD 6, PSA 174.6, QED 0.15
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(F)cc5F)CC4)nc3)CC2)cc1
InChIKey: CQZOSLVFDRPCFJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 559.62, ALogP 4.31, HBA 6, HBD 1, PSA 98.56, QED 0.46
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C1Cc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: PCRYWGMBODLOTL-LBRNLSNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 845.1, ALogP 6.36, HBA 8, HBD 3, PSA 160.94, QED 0.1
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3cc[nH]c23)[C@H]2C=C[C@@H]1C2
InChIKey: FVNWBLDSZDKZJZ-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.54, ALogP 3.03, HBA 6, HBD 4, PSA 129.03, QED 0.42
Compound (SMILES): C#CCCCC(=O)OC(C)(C)C1CCC2(CO2)C(OC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)C1
InChIKey: OUZLIMFGHKWCDE-JATRMUIPSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 in human MDA-MB-231 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 600.71, ALogP 5.61, HBA 7, HBD 2, PSA 119.25, QED 0.09
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: KWXALPIXSHYFAD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.94, ALogP 4.01, HBA 6, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3cc(Cl)ccc23)n[nH]1
InChIKey: REWSLBJUSMBYHR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.82, ALogP 4.95, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)NCc2cn(-c3ccccc3C)nn2)cc(-c2n[nH]c3ccccc23)c1
InChIKey: XZIURJVSFLDPSJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.53, ALogP 4.17, HBA 6, HBD 3, PSA 117.59, QED 0.3
Compound (SMILES): OCC12CC3CC(C1)C(c1ccc(O)cc1)C(C3)C2
InChIKey: YUNAPAJVDXMJSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent labeled 17beta-estradiol from human ERbeta ligand binding domain by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 258.36, ALogP 3.29, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: ONWCUJRODWUZTD-AOOOYVTPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.81, ALogP 3.42, HBA 8, HBD 2, PSA 92.92, QED 0.68
Compound (SMILES): O=C1NCCN1C(=O)C(Cc1ccccc1)Sc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: DRYFIPSDNWBOCV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 491.02, ALogP 4.99, HBA 5, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): C=CCN1C(=O)/C(=N/NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: NXNAZHGNCQVAQQ-OQKWZONESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.89, ALogP 2.8, HBA 5, HBD 2, PSA 107.94, QED 0.56
Compound (SMILES): COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: NFLFWUUBVZOPPW-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.55, ALogP 3.46, HBA 10, HBD 4, PSA 156.51, QED 0.2
Compound (SMILES): Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC4)nc12
InChIKey: GIMNEHHOQCWBNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 655.78, ALogP 5.71, HBA 9, HBD 2, PSA 101.1, QED 0.21
Compound (SMILES): O=C(/C=C/C1CCN(Cc2csc3ccccc23)CC1)NO
InChIKey: HOEYREWWKWALTQ-AATRIKPKSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 316.43, ALogP 3.17, HBA 4, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2ccc(S(N)(=O)=O)c(C)c2C)cc1
InChIKey: YDIMOBIUHONWRZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 418.52, ALogP 4.38, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=S)SCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: ICEVNRKUNAGWBT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 941.54, ALogP 6.51, HBA 14, HBD 5, PSA 207.3, QED 0.04
Compound (SMILES): Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: GILMXGBUULNYQP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 479.54, ALogP 5.38, HBA 7, HBD 3, PSA 105.21, QED 0.3
Compound (SMILES): Cc1c(N2C(=O)C3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: KEJORAMIZFOODM-RWANSRKNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): O=C(CNc1cccc(F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: IRLULUQCLLVSNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.42, ALogP 2.29, HBA 5, HBD 3, PSA 85.94, QED 0.64
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc[nH]n2)nc2ccc(-c3ccnn3C)cc12
InChIKey: ALTHIIMTYADIKF-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 2.65, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): C=CCN1C(=O)/C(=N\NC(=O)CNc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: YUFVBQUWGAZJJX-NKFKGCMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.46, ALogP 0.8, HBA 6, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): COc1cc(CCNCc2ccccc2O)c(OC)cc1C#N
InChIKey: VWEDZTZAXHMZIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) stably expressed in HEK293 cells measured after 1 hr by fluorescence based Ca2+/Fluo-4 assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 312.37, ALogP 2.61, HBA 5, HBD 2, PSA 74.51, QED 0.77
Compound (SMILES): NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)CCl
InChIKey: YAYZGGHMUMJEQB-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.97, ALogP 2.23, HBA 5, HBD 3, PSA 130.83, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2cc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: NLZZPBNVCBOOKN-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 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.45, ALogP 1.31, HBA 10, HBD 1, PSA 118.74, QED 0.66
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCC(O)CO)nc12
InChIKey: WNFSISAPJXGCIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.55, ALogP 2.72, HBA 9, HBD 4, PSA 124.77, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: JXVLSHVPWINPTL-JHFUDWIZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1973.36
Compound (SMILES): OCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2)nn1
InChIKey: MTSIIXPDVHCKBB-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 cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 277.63, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2cccc(Cl)c2)c1
InChIKey: QPRJQHAZDRLXSL-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 and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.97, ALogP 8.43, HBA 6, HBD 2, PSA 62.73, QED 0.23
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C(C)(C)C)CNC2=O
InChIKey: VWHIVKSONBCOTG-PWSUYJOCSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 292.38, ALogP 1.44, HBA 5, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(CN4CCC(CO)CC4)cc3)ncc2Cl)CC1
InChIKey: MVBUUKRNSQJBDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 486.02, ALogP 3.63, HBA 7, HBD 2, PSA 90.82, QED 0.55
Compound (SMILES): COc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
InChIKey: OTKCOAYOWHQGDN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)C[C@@]2(C)[C@@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@@]12C
InChIKey: AAEFHLQEFDWSRN-LTUMHGGBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of influenza A virus neuraminidase using 2-(4-methylumbelliferyl)-a-D-acetylneuraminic acid as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.55, ALogP 2.62, HBA 7, HBD 1, PSA 114.81, QED 0.36
Compound (SMILES): N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: PQQFJYPJKKMNMX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal his-tagged human PARP10 expressed in Escherichia coli Rosette2 (DE3)
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 238.25, ALogP 2.45, HBA 3, HBD 1, PSA 76.11, QED 0.89
Compound (SMILES): CN(C)Cc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: FCJYHVQGGWQUJO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.53, ALogP 5.34, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): [2H]C([2H])([18F])Oc1nc(-c2ccc(OC)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: GRGAGIRZLRLUOU-DZKQDAASSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.33, ALogP 3.26, HBA 6, HBD 0, PSA 58.4, QED 0.69
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
InChIKey: AYCFHBROWDHEFM-GOSISDBHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.47, ALogP 1.55, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OWYCVIZROVDXGH-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 516.99, ALogP 1.78, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: RGHYMBULABJHQT-OKNMBPCOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.42, ALogP 3.12, HBA 5, HBD 2, PSA 92.26, QED 0.74
Compound (SMILES): O=C(O)COc1ccc(OCc2cccc(-c3ccc4ncoc4c3)c2)cc1F
InChIKey: IOPLKIJUQZDDKU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 393.37, ALogP 4.68, HBA 5, HBD 1, PSA 81.79, QED 0.49
Compound (SMILES): Cc1cc(-n2ccc(NC(=O)C3(c4ccccc4F)CC3)n2)ccn1
InChIKey: QFTVKKBLQZTIHL-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 336.37, ALogP 3.39, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])N1C(=O)C2(CCOCC2)c2nc(Nc3cn4ncnc4cc3C)ncc21
InChIKey: DCAXYSFQVRHORG-BMSJAHLVSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.4, ALogP 1.6, HBA 8, HBD 1, PSA 97.54, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: WFSMZAYYRDXLQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 485.54, ALogP 3.85, HBA 7, HBD 1, PSA 103.45, QED 0.55
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1F)NC1CCCCC1
InChIKey: JQJAILQGBYOWRZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.47, ALogP 3.18, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCN3CCC(Oc4ccccc4Cc4ccccc4)CC3)C(C)C)C(N)=O)=[N+]1[B-]2(F)F
InChIKey: CXUZGQJWBLLFNP-QRVRCHAVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1112.1
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IJIIQRCZDVTAPE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.47, ALogP 1.64, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: CBUBUEVQMMYUGL-WAVHTBQISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin) by HTRF assay
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCN2
InChIKey: XDHFSLWWYBVSLN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 412.5, ALogP 3.8, HBA 6, HBD 3, PSA 97.86, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(-c3cncc(NS(=O)(=O)c4ccc(F)cc4F)c3)s1)N(C)C2=O
InChIKey: RSIVIDZKCPRXPR-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant Perforin-1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.58, ALogP 5.37, HBA 5, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCC(NC(=O)C4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: UCOQDYPCTGWSRE-OKILXGFUSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.39, ALogP 2.55, HBA 4, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): CCc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(CC)c1Cc1ccccc1
InChIKey: LHSAVBFGYJXAJG-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 521.59, ALogP 5.43, HBA 5, HBD 0, PSA 53.74, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FTIDHQMNNMLWHN-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 3235.66
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: NUYCVTGYOUGRSO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of degradation of AR LBD in human LNCaP cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 662.78, ALogP 5.35, HBA 7, HBD 1, PSA 111.97, QED 0.17
Compound (SMILES): Fc1ccc(-c2cc(Nc3nc(NCc4ccc(F)cc4F)nc4c3cnn4C3CCOCC3)n[nH]2)cc1
InChIKey: WBBLDIXIXUPMKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 1293.1 nM (pChEMBL 5.889999866485596)
Descriptors: MW 520.52, ALogP 5.34, HBA 8, HBD 3, PSA 105.57, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(CNC(=O)CCCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: PYKQMJVKOVFBPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 781.92, ALogP 5.37, HBA 12, HBD 5, PSA 202.15, QED 0.07
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1C1CCN(C)CC1
InChIKey: JEESDVDVWGRNFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.36, ALogP 5.84, HBA 5, HBD 1, PSA 54.18, QED 0.42
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCCCCc3ccccc3)cc2c1=O
InChIKey: QOWUEXFXTPRVHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.54, ALogP 5.77, HBA 5, HBD 0, PSA 57.53, QED 0.22
Compound (SMILES): Cc1ccc2nc3c(c(N4CCN(c5c6c(nc7ccc(C)cc57)CCCC6)CC4)c2c1)CCCC3
InChIKey: LGIBRHXFGQHKKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 476.67, ALogP 6.48, HBA 4, HBD 0, PSA 32.26, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2cccc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)CC1
InChIKey: KEAFLBCTBFKBID-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (1434 to 1711 residues) (unknown origin) using SAM and biotin-Ahx-RKSAPATGGVKKPHR-NH2 as substrate preincubated for 30 mins followed by substrate addition by topcount scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 394.45, ALogP 3.54, HBA 3, HBD 2, PSA 68.44, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(NC3CCNCC3)c3cc[nH]c3n2)cc1
InChIKey: GKDIQPSDECZDFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by filter binding method
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 308.39, ALogP 2.87, HBA 5, HBD 4, PSA 77.66, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: LMYMWXJBPLXESU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 468.96, ALogP 5.41, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCCO2
InChIKey: QUWLSDMWWFVXHR-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.79, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CCCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: BYOYTJONKZBHGM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 4.66, HBA 6, HBD 0, PSA 60.25, QED 0.34
Compound (SMILES): NCCCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIKey: AOVCJEBUNBCBTI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.42, ALogP 5.57, HBA 4, HBD 2, PSA 72.52, QED 0.31
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Br
InChIKey: XSQODDGDGBLMEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 345.21, ALogP 4.3, HBA 1, HBD 2, PSA 27.82, QED 0.68
Compound (SMILES): CC(O)CNC(=O)c1cn2c(nc3ccccc32)c(N)n1
InChIKey: RWJRZYAMVMHVLR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 285.31, ALogP 0.58, HBA 6, HBD 3, PSA 105.54, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CN(C2CCCCC2)C3=O)cc1F
InChIKey: QKGNJQNQCKFAFD-MRXNPFEDSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.55, ALogP 4.74, HBA 4, HBD 1, PSA 62.46, QED 0.77
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@@]12C[C@H](O)CN2Cc1ccc(Cl)cc1
InChIKey: LJRACTJNWALOQM-AZUAARDMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.9, ALogP 3.21, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: TYHIYEIPLJESCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 645.78, ALogP 5.73, HBA 10, HBD 2, PSA 106.01, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc3ncc4nc(C)n(C5CCN(C)CC5)c4c3c2)cc(C)c1O
InChIKey: DLJYWTGKRBKCHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 100.2 nM (pChEMBL 7)
Descriptors: MW 400.53, ALogP 5.15, HBA 5, HBD 1, PSA 54.18, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIKey: AHBBHQVRKSPPLX-BQYQJAHWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 89.26, QED 0.65