lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@H](N)C[C@H]2CO)n1
InChIKey: HUAPVUVLSXALII-KGLIPLIRSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 5524 nM (pChEMBL 5.260000228881836)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(C)C
InChIKey: CEPDKQQVVHBIEZ-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.88, ALogP 2.82, HBA 5, HBD 2, PSA 80.95, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CC5)c(OC)c4)nn32)CC1
InChIKey: NVDXHXCRQAOJQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.58, ALogP 3.32, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: NTNKQRBKOGURQE-BWWOCIMWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kinetoplast DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 941.9, ALogP 4.39, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): CN1Cc2cc(F)ccc2OCC(C)(C)NC(=O)c2cnc3ccc1nn23
InChIKey: OJXOXMLPXZUORI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.4, ALogP 2.41, HBA 6, HBD 1, PSA 71.76, QED 0.66
Compound (SMILES): Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1
InChIKey: QZVBCPBEJSYHNK-JOCHJYFZSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.01, ALogP 3.39, HBA 7, HBD 2, PSA 98.18, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2c(OCc3ccccc3)ccc3c(=O)c(C)c(C)oc23)cc1
InChIKey: TYNYCMASIUVBER-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.47, ALogP 5.55, HBA 4, HBD 1, PSA 68.54, QED 0.47
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1F
InChIKey: DYIAIMUKZKDOKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.91, ALogP 2.86, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): CC(C)(N)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: PMWNYXDHAMXIJA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.37, ALogP 2.74, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): Cn1c2ccccc2c2cc[n+](-c3ccc(Br)cc3Br)cc21
InChIKey: FCMMSENDHUPIRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.12, ALogP 5.13, HBA 1, HBD 0, PSA 8.81, QED 0.38
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cccnc4)ccnc32)cc1
InChIKey: PCQKGRFNKMPRFD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 290.3, ALogP 3.62, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): CC1(C)COc2ccc(F)cc2CN(C2CCC2)c2ccc3ncc(n3n2)C(=O)N1
InChIKey: DPZSWBCFBHNRGJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.47, ALogP 3.33, HBA 6, HBD 1, PSA 71.76, QED 0.67
Compound (SMILES): C[C@@H]1OC(=O)/C(=C\CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O)[C@@H]1O
InChIKey: KCJDQTLZAGPZQB-FBPJLDJHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR-gamma incubated for 1 day by radioligand binding assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.45, ALogP 2.57, HBA 6, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cn2)CC1)c1ccccc1
InChIKey: QKXKVJJLPPTDJE-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 339.44, ALogP 2.8, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): COc1ccc(COc2cccc3ccc(C(=O)NCc4ccc(C(=O)NO)cc4)nc23)cc1
InChIKey: JRPMIIFAHPIZMV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.49, ALogP 3.87, HBA 6, HBD 3, PSA 109.78, QED 0.27
Compound (SMILES): NCC(c1csc2ccccc12)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: DCMPROXQCXPUIR-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 250 uM NAD+ by radiometric assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.55, ALogP 4.72, HBA 5, HBD 1, PSA 59.22, QED 0.53
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: ZSVDVLXZLLJKLW-YFXJRYMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 334.51, ALogP 4.35, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC(C)CN(c1ccccc1F)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: JFSPFURHWCZMMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.57, ALogP 4.29, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CCC2)c1
InChIKey: PKBMKQHUGHPUML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.43, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nc(C)sc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: OKLKDPLBWBNFAN-IYPVNNRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 523.09, ALogP 4.71, HBA 9, HBD 2, PSA 109.5, QED 0.35
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3ccc(Br)cc3)(CC1=O)C2
InChIKey: TXQMEZSXSBDBKA-FIVJYGDRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) by DAS-ELISA
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 487.48, ALogP 6.86, HBA 3, HBD 0, PSA 43.37, QED 0.44
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CCNC3=O)cc2cc1Cl
InChIKey: TYXOMAHVRFTKOQ-ZANVPECISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 359.82, ALogP 1.5, HBA 5, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CN)C(C)C)[C@@H](C)CC)C1=O
InChIKey: AAPRWZFIOAUINZ-AGAFZLDISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 852.05, ALogP 3.71, HBA 8, HBD 8, PSA 236.05, QED 0.06
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(CCN4CCOCC4)c3)c2n1
InChIKey: LSRBAFLNXOUPIC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.51, ALogP 0.36, HBA 9, HBD 1, PSA 108.3, QED 0.61
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: SCLLZBIBSFTLIN-CTQNCCGTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: IPDZTATYYQZXIC-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 635.46, ALogP 2.97, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(SCc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: WBDWQUMGBQZQKW-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.59, ALogP 7.16, HBA 3, HBD 1, PSA 42.23, QED 0.24
Compound (SMILES): O=C(Nc1cnccc1C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: KDUHTFCGEYDKBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.3, ALogP 3.1, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CC(O)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: UDIDCYOUTPBSEL-NFJWQWPMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 550.49, ALogP 3.02, HBA 10, HBD 1, PSA 113.16, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: AXUOIRLEFGBIDH-YQQUIGGJSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human albumin assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2224.53
Compound (SMILES): COc1ccc(Nc2ncnc3c2CC(=O)N3c2ccc(C)c(C)c2)cc1Cl
InChIKey: ZPHVQIGCAUSAIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.86, ALogP 4.72, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2cs/c(=N\C(=O)c3cccs3)n2-c2ccccc2)cc1
InChIKey: ILTQKEHTCOIWSL-DQRAZIAOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.51, ALogP 5.32, HBA 4, HBD 0, PSA 34.36, QED 0.48
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3c(C)cccc3C)n2)cc(N2CCCC2=O)c1
InChIKey: BROONYGANMIBKM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 446.56, ALogP 3.74, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): COc1ccc(NCc2nc3ccccc3n2C(=O)c2ccccc2)cc1
InChIKey: CMLFLJYYVZMZEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) at 40 uM relative to control
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.41, ALogP 4.35, HBA 5, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): C[C@H]1CC1(C#N)c1ccc2cnn(-c3cc(N4CC5(C(C)(C)O)CC4C5)ncn3)c2c1
InChIKey: SLUJHOALFNZHBQ-NJLVJEJVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.51, ALogP 3.36, HBA 7, HBD 1, PSA 90.86, QED 0.7
Compound (SMILES): N=C(N)N[C@H]1CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC1=O
InChIKey: XSPDUESCUCXBJJ-FHWLQOOXSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease using PhAc-Leu-LysLys-Arg-AMC as substrate measured for 10 mins by fluorescence plate reader analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 611.75, ALogP -3.9, HBA 9, HBD 11, PSA 288.54, QED 0.07
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1nccs1
InChIKey: NILJZJWXIASHCA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 293.36, ALogP 3.25, HBA 6, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CUIBLZJPGCPBGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 435.51, ALogP 3.33, HBA 5, HBD 1, PSA 102.06, QED 0.66
Compound (SMILES): Cc1c(C2CC3(CNCCO3)C2)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: ZFTAKZHGZFJNOZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 461.64, ALogP 5.1, HBA 6, HBD 2, PSA 67.24, QED 0.45
Compound (SMILES): CC(O)(CCCO)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VESWFQGLYZLSQW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 17940 nM (pChEMBL 4.75)
Descriptors: MW 341.41, ALogP 2.53, HBA 4, HBD 3, PSA 81, QED 0.78
Compound (SMILES): Cc1c(Cl)nc(C)n(C)c1=O
InChIKey: SRUSTJUEQQYMLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 172.61, ALogP 1.05, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: ZVQKPPCVSXIXMD-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using (7-methoxycoumarin-4-yl)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate incubated for 0.5 hrs followed by substrate addition and measured for 16 hrs by fluorescence microplate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 449.55, ALogP 3.89, HBA 7, HBD 1, PSA 113.6, QED 0.55
Compound (SMILES): CCCC(CCC)Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: GWYRYMVYQSUKAK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 6.83, HBA 5, HBD 3, PSA 104.82, QED 0.23
Compound (SMILES): COc1cc(F)c([C@H]2CCN(CC3CC3)C(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: POKZWNNAFIDSMX-DYESRHJHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 463.91, ALogP 4.54, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(O)c3)n2)cc1
InChIKey: SRQRNMBAVYYULG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 196.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 310.31, ALogP 1.82, HBA 6, HBD 3, PSA 100.27, QED 0.5
Compound (SMILES): Cc1ccc2cccnc2c1S(=O)(=O)Nc1ccccc1C#Cc1ccc(C(=O)O)nc1
InChIKey: NZNLHBUIPSPALM-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(COC)C(N)=O)c2C#N)cc1
InChIKey: FCPDYMDWIXUKDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 467.53, ALogP 4.15, HBA 7, HBD 2, PSA 123.15, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCC3C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: OIWYLNVPMZPVEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.93, ALogP 5.09, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CNC(=O)O6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: QYFILTBBCHWBQW-AGCLJLFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 648.69, ALogP 5.43, HBA 9, HBD 2, PSA 112.94, QED 0.28
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: JHXPVVRDTOITEP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.98, ALogP 5.11, HBA 5, HBD 1, PSA 79.7, QED 0.42
Compound (SMILES): COc1ccccc1/C=c1\c(=O)[nH]n2c(=O)c3ccccc3nc12
InChIKey: UMPOFBSFXHFDBV-RAXLEYEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.32, ALogP 1.09, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): O=C(CCCN1CCC(N2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)C2=O)CC1)NO
InChIKey: JONSWONOTIBALH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 559.62, ALogP 2.33, HBA 7, HBD 3, PSA 127.44, QED 0.31
Compound (SMILES): CC(O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: LMAOUHXCKLNUDD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 401.51, ALogP 4.78, HBA 3, HBD 2, PSA 60.77, QED 0.62
Compound (SMILES): Cn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc21
InChIKey: GTYIHPYAKKJHRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) by Z-lyte assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 462.82, ALogP 5.47, HBA 6, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccncc3)cc2[C@]2(C)CCO[C@H]12
InChIKey: FTVCQIIFMKONLM-WMZOPIPTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.37, ALogP 3.15, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CC1=NNC(=O)/C1=N/Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: UUOBTTXYGXKPRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.39, ALogP 3.24, HBA 6, HBD 2, PSA 78.74, QED 0.72
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c([C@H]5CCCC[C@@H]5C(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: XUGQMKFPSXBJBA-ICSRJNTNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR LBD (193 to 472 residues) by FRET assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 549.62, ALogP 6.88, HBA 7, HBD 1, PSA 88.69, QED 0.34
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(OC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: ONOZLVJQXQZLPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1039.63
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: GHILNKWBALQPDP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 456.5, ALogP 5.35, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc(-c4nncn4CCCN4CCN(C)CC4)c3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: RPQMDMNGSVDNRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 625.71, ALogP 3.96, HBA 11, HBD 1, PSA 115.34, QED 0.25
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(Br)ccc4n3)o2)cc1
InChIKey: QXOMZRAYIBZPJH-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Uncompetitive inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using varying concentrations of ATP and 250 ug/ml yeast RNA as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 1 to 7 hrs by Malachite green ATPase assay
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 450.33, ALogP 6.97, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): CCCCCCCNCCC1CCN(C)C(c2ccccc2)C1
InChIKey: IWSPGWIIFZHTQQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes assessed as inhibition constant in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 316.53, ALogP 5.02, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2)c1C
InChIKey: GHSZLYYVZBYLMZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.53, ALogP 5.3, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nn(CCOC)cc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: GVYWKAJMIXYEAW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.1, ALogP 5.71, HBA 7, HBD 1, PSA 93.86, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2ccc(F)cn2)cc1)c1cc2sc(NCCN3CCOCC3)nc2s1
InChIKey: RKMXNTQXGVOORY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 483.59, ALogP 4.56, HBA 8, HBD 2, PSA 79.38, QED 0.4
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2CC(F)(F)F
InChIKey: BGMCTAONQCBFLT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.26, ALogP 3.36, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): COC(=O)C1=C(CCN(C)C)N(C)C(CCN(C)C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.Cl.Cl
InChIKey: XWQSXVBFMUCWSR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human HSP90beta assessed as dissociation constant
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 497.56, ALogP 3.49, HBA 7, HBD 0, PSA 62.32, QED 0.48
Compound (SMILES): COC[C@@H](NC(=O)C1(C(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: VJXGXNYOYHAYPM-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 477.54, ALogP 3.29, HBA 7, HBD 2, PSA 117, QED 0.57
Compound (SMILES): Cc1cnn(Cc2ccc(CNC(=O)c3cncc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cn2)c1
InChIKey: CKAXHHJAPBSNRU-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.01, ALogP 4.42, HBA 8, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCCC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)c1)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: JQLHAXGMYALIFJ-AWSIMMLFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant ADAM17 (unknown origin) using PepDAB13 as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured for 6 hrs by fluorometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1402.83
Compound (SMILES): CCN1C(C)=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc21
InChIKey: VJNCPLVOHYRDQS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 324.35, ALogP 1.3, HBA 7, HBD 2, PSA 104.62, QED 0.75
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)c(Cl)c1
InChIKey: LQMJXKADORALLN-ICWLNENESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.39, ALogP 2.21, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CCOC1=CS(=O)(=O)c2cc3c(Nc4ccc5scnc5c4)ncnc3cc21
InChIKey: DGOLQKDWHOHSFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 4.11, HBA 8, HBD 1, PSA 94.07, QED 0.54
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@@H]1CC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: QIUNPJREZURMGC-AJGMTHFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.61, ALogP 4.14, HBA 5, HBD 3, PSA 96.27, QED 0.49
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(F)c2)n1
InChIKey: GLVHYTGQNYTKRK-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.39, ALogP 3.77, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): CCc1sc(-c2csc(Nc3cccc(F)c3)n2)nc1-c1ccccc1
InChIKey: USAWQYSNSMGYSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 246.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 381.5, ALogP 6.38, HBA 5, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: OKFGIMQRDHOBOP-UHFFFAOYSA-N
Target: CTP synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRF8
Assay: Inhibition of human CTPS2 preincubated for 10 mins followed by substrate addition and measured after 30 to 60 mins by RFMS assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 529.54, ALogP 4.58, HBA 7, HBD 2, PSA 113.94, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCC3CCN(Cc4ccccc4)CC3)C(=O)c3cc(=O)c4ccccc4o3)c2c1
InChIKey: LHSUEACWFJGZKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by DTNB based Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 648.8, ALogP 6.17, HBA 6, HBD 2, PSA 107.88, QED 0.14
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C(F)(F)F)n1
InChIKey: RAVOWWGMSYDIEV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 481.48, ALogP 3.91, HBA 8, HBD 1, PSA 80.87, QED 0.44
Compound (SMILES): COCc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: RUTLRUCLFXMIBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 226.28, ALogP 3.17, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: JHHSEVNLVXISKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 290.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.52, ALogP 3.04, HBA 8, HBD 1, PSA 142.07, QED 0.5
Compound (SMILES): CC(C)(O)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NCMRFSCEYJSKBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 340.38, ALogP 2.3, HBA 5, HBD 3, PSA 104.21, QED 0.77
Compound (SMILES): COc1cc(CCC(=O)Nc2ccccc2N)ccc1C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: MOVZFDNESRUPED-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 500.64, ALogP 4.49, HBA 5, HBD 3, PSA 96.69, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: XDISZLBVVBRPIK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.41, ALogP 3.19, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(C)(C)C
InChIKey: YPKIOUUIRRBKES-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.89, ALogP 3.63, HBA 6, HBD 1, PSA 78.15, QED 0.65
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccncc4)cs3)cs2)c1
InChIKey: KKOVBJGPFDOHKX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 405.33, ALogP 6.38, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[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](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: VKHVFRVAAWNLMK-RGTCEIBVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 4251.74
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: LGQLJKHATNDFOW-CZSJUKBWSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kinetoplast DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 927.87, ALogP 4.08, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CCCO)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: UUNYODPWYANEIK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 3.23, HBA 7, HBD 1, PSA 80.21, QED 0.72
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)cc3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: JBGHAGWRFHZKDB-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 583.02, ALogP 2.17, HBA 10, HBD 3, PSA 151.61, QED 0.31
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C\CCCCCNC(=O)CS
InChIKey: IUTMTBXLLAOWGT-WQLSENKSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length recombinant HDAC6 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.48, ALogP 4.27, HBA 4, HBD 2, PSA 55.13, QED 0.53
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2nc(N)ncc2OC)cn1
InChIKey: IPDHEAZGJYBLPV-SFHVURJKSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.38, ALogP 1.92, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)N(CC(=O)N(C)C)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: OIJOPHJUWUWQSD-NZBPQXDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 0.84, HBA 5, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): CCCCc1nc2c(NC=O)nc3ccccc3c2s1
InChIKey: FZSSOOVDCOFBMW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 285.37, ALogP 3.76, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC=C(C2C(=O)Nc3ccccc32)C1
InChIKey: LNJYAGKLYNUXFR-ZRDIBKRKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) E76K mutant
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 563.48, ALogP 6.86, HBA 5, HBD 2, PSA 78.87, QED 0.18
Compound (SMILES): N#Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)c2cccs2)cc1
InChIKey: OYBTYABKFCDNLS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.48, ALogP 3.81, HBA 7, HBD 0, PSA 66.22, QED 0.64
Compound (SMILES): COc1c(CC=C(C)C)c(=O)[nH]c2c(OC)c(O)ccc12
InChIKey: AZFKJXQYMUMVEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPARgreen from GST-tagged human PPARgamma ligand binding domain by LanthaScreen TR-FRET competitive binding assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.33, ALogP 2.76, HBA 4, HBD 2, PSA 71.55, QED 0.85