lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)CNC[C@@H]1[C@@H]2C[C@@H]2CN1c1ncc(Cn2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cn1
InChIKey: GSZANWHYBACCOM-WSCWJOSJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein assessed as substrate hydrolysis using acetyl-K-P-R-AFC as substrate by spectrofluorometric analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 642.09, ALogP 4.35, HBA 10, HBD 3, PSA 133.98, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: LXBSCBRRLRYLDH-MGUHWJCKSA-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 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1223.18
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Br)c(NCc3cccc(F)c3)n2)c1
InChIKey: RUZNWDIDIGMFBN-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 499.39, ALogP 4.22, HBA 6, HBD 4, PSA 90.97, QED 0.39
Compound (SMILES): CCCN(CCCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: KBDZFZJFGKYVBZ-KLSSUPLUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1075.26
Compound (SMILES): Cc1cn(C2CC(n3cc(COCCOCCOCCN4C(=O)/C(=C5\Nc6ccccc6C5=O)c5ccccc54)nn3)C(CO)O2)c(=O)[nH]c1=O
InChIKey: RAICELSJYGDXQQ-KTMFPKCZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human Hela cells assessed as reduction in N-formylkynurenine formation incubated for 30 mins
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 699.72, ALogP 1.57, HBA 14, HBD 3, PSA 192.13, QED 0.13
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCC4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3=CC12
InChIKey: JKWLMZMBNXJKMX-CHMXZITNSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 665.76, ALogP 5.98, HBA 7, HBD 1, PSA 118.66, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CCc3ccccc3)C(=O)OC(C)(C)C)n2)cc1
InChIKey: AMYOIXCWRVZQCH-NRFANRHFSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat aorta assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 462.55, ALogP 4.33, HBA 8, HBD 3, PSA 118.13, QED 0.4
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: AXJMHYVIDULUSR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 548.66, ALogP 6.36, HBA 5, HBD 2, PSA 83.14, QED 0.31
Compound (SMILES): c1ccc2c(c1)CN1Cc3cc(OCCCN4CCCCC4)ccc3N=C21
InChIKey: ODPBEOCHSYLAAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.49, ALogP 4.35, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): Cl.O=C1c2c([nH]c3c(Cl)cccc23)CCC1N1CCCCC1
InChIKey: KCFHPNNVCDHLOT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 302.81, ALogP 3.8, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: QWLJXNDHBUZMGC-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 377.47, ALogP 5.2, HBA 5, HBD 2, PSA 86.01, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3Br)nc3[nH]ncc23)n[nH]1
InChIKey: QBAVYNAZOYZQRG-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 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 399.26, ALogP 3.5, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)CC#N)c1cccc2ccccc12
InChIKey: IWVZXRROWRFCKB-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Z-LRGG-AMC/Z-RLRGG-AMC as substrate preincubated for 30 mins by enzymatic assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.49, ALogP 3.32, HBA 4, HBD 3, PSA 111.09, QED 0.5
Compound (SMILES): O=C(c1ccco1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BRSYPDLBVOONCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 388.51, ALogP 4.63, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3sc(-c4cnc(OC)c(C#N)c4)cc23)C1
InChIKey: YQAPCEAOGDFWRN-AWEZNQCLSA-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 measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 7327 nM (pChEMBL 5.130000114440918)
Descriptors: MW 409.47, ALogP 3.02, HBA 8, HBD 0, PSA 101.23, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1O
InChIKey: FAQGZTRSKFJAAT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 449.46, ALogP 1.36, HBA 6, HBD 3, PSA 136.9, QED 0.58
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(NC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)C2)C1
InChIKey: GJDTVFQSDPVHQD-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 589.12, ALogP 5, HBA 7, HBD 2, PSA 93.28, QED 0.32
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)CC1
InChIKey: OIGPEQNRULEJRG-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 = 203.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 367.41, ALogP 1.99, HBA 7, HBD 2, PSA 100.96, QED 0.67
Compound (SMILES): CCN(CC)CCOCCOCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2CC2)C3)c1
InChIKey: WFEHZQIVTWERSL-YNPASXIJSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 750.28, ALogP 6.71, HBA 9, HBD 2, PSA 104.73, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c([18F])c2-c2ccccc2)cc1
InChIKey: FUHLJNQTSZQWBE-SJPDSGJFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: UXVDRVYHVVIJDC-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 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.46, ALogP 2.94, HBA 7, HBD 0, PSA 69.48, QED 0.58
Compound (SMILES): COc1ccc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: SJSKGSMMZWBCLB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.84, ALogP 5.08, HBA 6, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(c1ccccc1)C(C)C
InChIKey: NKVQZRCATVCBPA-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.62, ALogP 6.01, HBA 5, HBD 2, PSA 76.9, QED 0.42
Compound (SMILES): CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C)nn3)c2)c1
InChIKey: ZESJVQYWCZXRPG-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 538.65, ALogP 5.43, HBA 7, HBD 1, PSA 106.14, QED 0.32
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)CC)C(=O)O)c1
InChIKey: GUBNCIVJPQSDPX-RSXGOPAZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 616.69, ALogP 4.12, HBA 8, HBD 5, PSA 180.72, QED 0.08
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2ccccc2n1
InChIKey: XTVODBYHFYPCFQ-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 = 246.18 nM (pChEMBL 6.610000133514404)
Descriptors: MW 578.72, ALogP 5.52, HBA 9, HBD 1, PSA 83.06, QED 0.3
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: OTVIWYGIKNJZKP-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 345.34, ALogP 2.45, HBA 6, HBD 2, PSA 102.73, QED 0.5
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1F)c1cc(O)c(O)c(O)c1
InChIKey: BZGHQWZVWXGEAT-CTNGQTDRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.37, ALogP 2.67, HBA 10, HBD 7, PSA 177.14, QED 0.23
Compound (SMILES): Fc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: DBSWGVOQPUBSRF-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 320.33, ALogP 4.63, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): CC(F)(c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1)C(F)(F)F
InChIKey: MDNHXNDWSDVYRN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 604.62, ALogP 8.58, HBA 5, HBD 2, PSA 53.18, QED 0.17
Compound (SMILES): CC(F)(F)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(N5CCC(O)CC5)c4)(CC2)CC3)no1
InChIKey: OXXHKIXKQSCOSO-UHFFFAOYSA-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 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 558.65, ALogP 5.66, HBA 6, HBD 1, PSA 82.7, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(C)=O)c2)c1
InChIKey: DSGDCYXAMTWRRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 360.42, ALogP 3.81, HBA 4, HBD 3, PSA 83.12, QED 0.65
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CN1CCN(CC(C)(C)C)CC1=O
InChIKey: WFNHWZJHEKXXQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.67, ALogP 3.57, HBA 8, HBD 1, PSA 82.42, QED 0.53
Compound (SMILES): CCOc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: PXXWFJIPORGVTM-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 254.29, ALogP 3.1, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Br)c3ccccc23)[C@H]1NC(C)=O
InChIKey: VPVWMNATZLANHT-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3186.3 nM (pChEMBL 5.5)
Descriptors: MW 503.44, ALogP 4.55, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): CN(C(=O)Cn1c(C(F)(F)F)cc(C(F)(F)F)cc1=O)c1ccccc1
InChIKey: YYINBTDTANUWPJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.27, ALogP 3.55, HBA 3, HBD 0, PSA 42.31, QED 0.77
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccco3)C2=O)cc1
InChIKey: ROZBFMPOSLSNNH-QGOAFFKASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.46, ALogP 4.46, HBA 4, HBD 2, PSA 88.57, QED 0.47
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cccc(F)c3)n2)c1
InChIKey: NOWAWLXYDFVEIE-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 495, ALogP 4.84, HBA 6, HBD 3, PSA 82.18, QED 0.45
Compound (SMILES): C=CCOc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1OC
InChIKey: DCSWTWUTSKSXOV-UHFFFAOYSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Antagonist activity at PAC-1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of PACAP-induced increase in intracellular cAMP level pretreated for 30 mins followed by PACAP stimulation measured after 1 hr by cAMP-Glo assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 342.36, ALogP 1.4, HBA 6, HBD 3, PSA 119.33, QED 0.71
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(C#N)cc2c1=O
InChIKey: SKRQPEVNNVLOML-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.35, ALogP 3.24, HBA 5, HBD 0, PSA 72.09, QED 0.68
Compound (SMILES): CC#CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
InChIKey: MXQOOLVKCVIDSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 472.55, ALogP 2.54, HBA 6, HBD 2, PSA 103.45, QED 0.53
Compound (SMILES): CCCCCCCCCC[C@@H](C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O
InChIKey: VWGYSDWIZCHBOH-QUGAMOGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 catalytic domain expressed in Escherichia coli using p-nitrophenyl phosphate as substrate by spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.55, ALogP 5.66, HBA 5, HBD 0, PSA 69.67, QED 0.24
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCS(=O)(=O)CC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: XRDLJBVVUPPLNX-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 10.61 nM (pChEMBL 7.96999979019165)
Descriptors: MW 567.73, ALogP 0.86, HBA 8, HBD 3, PSA 144.32, QED 0.34
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N3)c2)cn1
InChIKey: DDJPZDFVKYYYNV-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.47, ALogP 1.82, HBA 7, HBD 3, PSA 134.13, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: YBLHPMLWJTWBCB-JOQAVDMPSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1400.58
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(F)c4)c3n2)C1
InChIKey: FEEPTSMFTAGCEQ-VERVWZFWSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.44, ALogP 4.26, HBA 9, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(-n5cc(-c6ccc(F)c(F)c6)nn5)c4)nc(C#Cc4cc(F)c(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: KQLOAHLCSBWJQS-FOAJDBNHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 727.65, ALogP 3.81, HBA 11, HBD 4, PSA 155.9, QED 0.11
Compound (SMILES): CNC1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIKey: PWABYJSEGYDOJV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.88, ALogP 1.94, HBA 5, HBD 2, PSA 82.5, QED 0.78
Compound (SMILES): COc1cc(F)cc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIKey: XBIGUIIBZSJSRE-ZIAGYGMSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.43, ALogP 3.35, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): N#Cc1cn(C2CCCC2)c2ccc(-c3nccc(O)n3)cc12
InChIKey: DCDHGYPAMODFAC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.35, ALogP 3.79, HBA 5, HBD 1, PSA 74.73, QED 0.78
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)Cn2cnnn2)s1
InChIKey: FLNGBZYYQSJTNL-WOZUAGRISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 45.08 nM (pChEMBL 7.349999904632568)
Descriptors: MW 497.67, ALogP 3.18, HBA 10, HBD 1, PSA 106.65, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccsc2)cnc1Nc1ncc(Cl)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: LHNBRBPQHIBQIE-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 = 152.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.87, ALogP 6.67, HBA 8, HBD 2, PSA 105.87, QED 0.23
Compound (SMILES): O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: YNJLPUNKRNXONY-SCRDCRAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 501.71, ALogP 1.82, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)NCc1ccccc1O
InChIKey: AFZSKFPIJDRHBV-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 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 366.85, ALogP 5.03, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3nnc(N4CC[C@@H](Nc5nnc(NC(=O)Cc6ccccc6)s5)C4)s3)nn2)cc1
InChIKey: QKNSYOPBWXMDBE-JOCHJYFZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 16.61 nM (pChEMBL 7.78000020980835)
Descriptors: MW 629.78, ALogP 3.78, HBA 13, HBD 3, PSA 155.74, QED 0.19
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1
InChIKey: RHMKXLYOCTYFMV-LBPRGKRZSA-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 measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 2057 nM (pChEMBL 5.690000057220459)
Descriptors: MW 451.47, ALogP 4.2, HBA 7, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc2ccccc12
InChIKey: HXRHONCNLACEKH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automatic plate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.48, ALogP 3.74, HBA 4, HBD 2, PSA 94.03, QED 0.46
Compound (SMILES): CN(CCN)c1cnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: WWYZVUKLCBUJFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 9663 nM (pChEMBL 5.010000228881836)
Descriptors: MW 312.2, ALogP 2.43, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccncc1Cl
InChIKey: VJMGDLPALUOJRZ-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 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.21, ALogP 4.1, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): c1ccc(-c2nc3ccccc3n2CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DXYCZKNNSUEEPF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.69, ALogP 6.89, HBA 4, HBD 0, PSA 24.3, QED 0.21
Compound (SMILES): COc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: YIPVFDYMOVSYQI-UVFQYZLESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.02, ALogP 3.29, HBA 5, HBD 4, PSA 136.11, QED 0.44
Compound (SMILES): CCCNC(=O)C1(c2ccc(-c3ccc(C4CC4)nc3)cc2)CCC1
InChIKey: JMIATRVKSDHSKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 334.46, ALogP 4.57, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3cccc(C)n3)C2)cc1F
InChIKey: SMKLTJRVTOAKBR-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 1040.2 nM (pChEMBL 5.980000019073486)
Descriptors: MW 344.43, ALogP 3.72, HBA 4, HBD 0, PSA 34.59, QED 0.8
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: KIHPBFYSAWGQEL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.37, ALogP 4.27, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCOC(=O)[C@@H](NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC)[C@@H](C)CC
InChIKey: SSLLUUKUFXGMDU-FYSMJZIKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 528.63, ALogP 3.07, HBA 9, HBD 3, PSA 127.88, QED 0.24
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: KMTDLBRMZRXZBM-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 650.8, ALogP 3.2, HBA 7, HBD 4, PSA 167.15, QED 0.19
Compound (SMILES): [2H]C([2H])(C1CCOCC1)N1CCC2(CC1)C[C@H]2CNc1ccc(-c2cc(F)cc(F)c2F)nn1
InChIKey: KRMYNVCNISSHTN-AZIOYXGJSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 446.52, ALogP 4.5, HBA 5, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): O=C([O-])CC(O)CN[C@@H](c1cccs1)c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]
InChIKey: WIWSDJSFSZLHKL-KJIPLLCSSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 484.58, ALogP 1.61, HBA 9, HBD 3, PSA 133.47, QED 0.37
Compound (SMILES): CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(-c2cn3ccnc3c(OC)n2)c(=O)n(C)c1
InChIKey: ULVKXIPNGXNHJQ-DYVFJYSZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 548.49, ALogP 4.47, HBA 7, HBD 1, PSA 93.76, QED 0.42
Compound (SMILES): CC(c1ccccc1)N1CCC(NC(=O)c2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)cn2)CC1
InChIKey: OTTMHRBJZANTRA-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 529.66, ALogP 4.13, HBA 5, HBD 1, PSA 68.78, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WNMMDMVQVCVRIY-HMUQULLPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1486.65
Compound (SMILES): Cc1nnnn1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XGSNEKLVYFLMEK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.54, ALogP 3.17, HBA 6, HBD 0, PSA 50.08, QED 0.55
Compound (SMILES): S=C(NNc1nn2cnnc2c2ccccc12)Nc1ccccc1
InChIKey: CALHFGIWWFKYIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 5 mins in presence of ATP by ELISA method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 335.4, ALogP 2.59, HBA 6, HBD 3, PSA 79.17, QED 0.39
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
InChIKey: NQHZXTJSTCDDNV-JOCHJYFZSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 452.51, ALogP 4.7, HBA 5, HBD 1, PSA 88.33, QED 0.46
Compound (SMILES): Clc1cnc(Br)nc1-n1ccc2ncccc21
InChIKey: YPDJEJUMGXEYFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.55, ALogP 3.23, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
InChIKey: LEHAVESJYADTSX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.25, ALogP 1.58, HBA 3, HBD 3, PSA 103.02, QED 0.62
Compound (SMILES): C[C@]1(N)CCN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIKey: RWKREBASWIVRFR-DEOSSOPVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 412.47, ALogP 4.23, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)CC3
InChIKey: LZRHZUPCQLUXRM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.38, ALogP 3.05, HBA 4, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): CN1CCC(NC(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: BGTCQMOKELTTDL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.96, ALogP 4.45, HBA 6, HBD 3, PSA 82.18, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIKey: YZFSGMLQROGKMX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.52
Compound (SMILES): CC(C)c1cnc(N2CCC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: SCVDBJNKZKCFPQ-DVECYGJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.55, ALogP 3.8, HBA 8, HBD 2, PSA 90.3, QED 0.61
Compound (SMILES): COc1c(-c2cnco2)ccc2nc(C(N)CC(C)C)ncc12
InChIKey: LBVHXHVGFFIKHW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 312.37, ALogP 3.34, HBA 6, HBD 1, PSA 87.06, QED 0.78
Compound (SMILES): Cc1nc2cc(NC(=O)CCOCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: JWSWTFCHCVJBEB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 831.81, ALogP 1.63, HBA 14, HBD 5, PSA 245.82, QED 0.04
Compound (SMILES): O=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YMADNUCXSKBZJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 1 hr in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 408.77, ALogP 4.75, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): Cc1cc2ncn(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2cc1C
InChIKey: ZOUPOIGLNKBNHX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 452.65, ALogP 5.84, HBA 4, HBD 0, PSA 24.3, QED 0.31
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(N)c(N3CCC(C(=O)OCC)CC3)c2)CC1
InChIKey: KHJCAZMZODTZKD-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 = 4831 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.52, ALogP 2.83, HBA 7, HBD 1, PSA 85.1, QED 0.58
Compound (SMILES): O=C1CSc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1
InChIKey: WMSOXFNMLZYNTB-CWJUMGKGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 483.53, ALogP 1.99, HBA 9, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2Cc1ccco1
InChIKey: GLWNJVDYOPZRMG-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 394.42, ALogP 2.09, HBA 8, HBD 2, PSA 114.5, QED 0.48
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@H](O)C3)s2)c1
InChIKey: IGVYCVBUHQMNRZ-WPWBMXPQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.7, ALogP 4.6, HBA 6, HBD 5, PSA 85.42, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: VMGLHACLWFOJMH-PXNSSMCTSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 568.96, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CNCc2cccs2)cc1
InChIKey: GJNDVFBPCAHZQU-UHFFFAOYSA-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 262.33, ALogP 2.16, HBA 4, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)cc2)CC1
InChIKey: XPIJYXJOPYOBMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.54, ALogP 4.29, HBA 7, HBD 3, PSA 85, QED 0.42
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccc(F)cc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: ZXDGWAGIYLWJMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 466.6, ALogP 4.9, HBA 6, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): O=C(Sc1ncccn1)c1ccc(-c2ccc(Br)cc2)s1
InChIKey: CKAROBJLFOHZQI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 377.29, ALogP 4.9, HBA 5, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C(F)=C2
InChIKey: BBESGANVRPQFJB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 539.35, ALogP 7.77, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): CC(C)=CC1CC(C)(CCO)Oc2c1c(=O)n(C)c1ncccc21
InChIKey: VYFXCJIONADTCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.41, ALogP 2.91, HBA 5, HBD 1, PSA 64.35, QED 0.88