lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1(O)COC1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: PHJQINTWQANYQT-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.37, ALogP 0.04, HBA 7, HBD 3, PSA 110.02, QED 0.67
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(-c4cccc(C(=O)N5CCNCC5)c4)ncc3F)ccc2n1.Cl
InChIKey: MTWJCEAHIPHPEK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.51, ALogP 3.51, HBA 7, HBD 3, PSA 109.06, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cn1
InChIKey: HYESCGGJHCRIHS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.49, ALogP 4.94, HBA 8, HBD 2, PSA 98.84, QED 0.43
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)cn2c1
InChIKey: HGZUOOGTXIMOKU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.37, ALogP 7.12, HBA 6, HBD 1, PSA 89.86, QED 0.25
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1Cl
InChIKey: IIXPHNUTXNPWHU-PXOCURALSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 257.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 472.95, ALogP 7.13, HBA 3, HBD 1, PSA 55.12, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1686.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VFTSCNCLOMJSAN-SDZAZHTGSA-N
Target: Apoptosis-associated speck-like protein containing a CARD (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ3
Assay: Binding affinity to Alexa647-labeled ASC (unknown origin) assessed as dissociation constant incubated for 5 mins by fluorescence spectra based analysis
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1211.48
Compound (SMILES): Cc1cncc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: KJYDTBXWKDXUKR-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 2.81, HBA 7, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)NN1C(=O)c2c(c3c4cccc(O)c4n([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: BAGFJAHULYYFOE-KNIGWJSFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase I (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 653.6, ALogP 2.15, HBA 11, HBD 9, PSA 229.84, QED 0.13
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1cnc(C#N)nc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: SFTIUHOAJQNQJS-XFMWISLNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 371.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.46, ALogP 1.68, HBA 9, HBD 2, PSA 142.06, QED 0.65
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1O)c1ccccc1F
InChIKey: ZAJQZBSULTVPEQ-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.32, ALogP 3.61, HBA 3, HBD 2, PSA 61.15, QED 0.9
Compound (SMILES): COc1ccc2ccccc2c1/C=C/[N+](=O)[O-]
InChIKey: WZPDPCQRXRVFIK-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 229.24, ALogP 3.1, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCCC1C#N
InChIKey: IPEFTTHHJGRWQH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.38, ALogP 1.66, HBA 7, HBD 1, PSA 128.86, QED 0.6
Compound (SMILES): O=C(NCc1ccc(F)cn1)c1cc(Oc2cccnc2)c2sccc2n1
InChIKey: BXURFPFFOHYTCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.4, ALogP 3.95, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): OCCCCNC1CCCCC1c1ccc(Cl)c(Cl)c1
InChIKey: APELHARSBWSKBO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.27, ALogP 4.38, HBA 2, HBD 2, PSA 32.26, QED 0.76
Compound (SMILES): Cc1cc(C#Cc2cccc(F)c2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: YZOFBSQNPJCWMV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.94, ALogP 6.18, HBA 4, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIKey: YJCHORZGJLUIBF-FZAOJNCISA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant incubated for 30 mins by fluorescence assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 496.61, ALogP 5.01, HBA 4, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): Cc1nc(CCCC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: CGCGNWVSPIFTAK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.6, ALogP 3.84, HBA 6, HBD 3, PSA 115.65, QED 0.54
Compound (SMILES): Cn1ccc(NC(=O)c2ccnc(C#N)n2)n1
InChIKey: OLPWVBCYBFYZMZ-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 228.22, ALogP 0.33, HBA 6, HBD 1, PSA 96.49, QED 0.8
Compound (SMILES): Cc1csc(C2(CNc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CN(S(N)(=O)=O)C2)n1
InChIKey: FRESYUFSEKMXTR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Inhibition of human MRGPRX2 expressed in CHO-K1 cells assessed as Ca2+ release incubated for 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 491.95, ALogP 3.54, HBA 6, HBD 2, PSA 101.21, QED 0.57
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(Br)c(F)c3)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: UYLIADKXEJDPPU-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 265.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.36, ALogP 4.1, HBA 5, HBD 2, PSA 84.81, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1
InChIKey: DVWXDNPHGFQSFV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 298.34, ALogP 3.3, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCCC2CCCC2)n1
InChIKey: HWBMTZPKNYXRTI-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.86
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C
InChIKey: WGYVUJUPXLVUMT-MTTWPCKRSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.58, ALogP 2.57, HBA 5, HBD 5, PSA 118.22, QED 0.46
Compound (SMILES): [2H]c1nccc(-n2c(-c3cc(Oc4nc(F)ccc4F)ccc3F)nc3c2CN(C(=O)C=C)C3)n1
InChIKey: MMOYRTXNKSHSMZ-UQBWLURTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): Cc1oc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: JHCYWSFNLFNDLC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.9, ALogP 4.86, HBA 7, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): Cn1nccc1-c1cc(-c2nnco2)c2c(C(F)F)nn(-c3ccccc3)c2n1
InChIKey: FPZMITGPMZTNFE-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.36, ALogP 3.81, HBA 8, HBD 0, PSA 87.45, QED 0.46
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(c5cccc6c5C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: VXLNSYNTGQHOOZ-FDPDJWOESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: QQHVKTVDSLDDRG-UYOCIXKTSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.21, ALogP 3.25, HBA 4, HBD 2, PSA 78.76, QED 0.35
Compound (SMILES): COc1ccc2ncc(-c3ccc(N)cc3)nc2c1
InChIKey: MYOUPIBMSCKERQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: BBLDJCYQNLIDLW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 extracted from human A549 nucleus incubated for 1 hr by fluorometric assay
Measurement: IC50 = 28.05 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.47, ALogP 4.75, HBA 5, HBD 2, PSA 80.68, QED 0.29
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2nc3c(Cl)cccc3o2)c1
InChIKey: GDMUTBOGZHACKK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.88, ALogP 3.63, HBA 7, HBD 0, PSA 80.29, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FMALXUHXZRSXIL-NMYVUWQISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): O=C1N=C(NCC(F)(F)F)c2ccc(C(F)(F)F)cc2C12CCc1ncccc12
InChIKey: HYUIDUOJBDQLFR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.32, ALogP 3.77, HBA 3, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCOc1ccc(Nc2ccc(/C(=C3\C=C/C(=[N+](\CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc5c[nH]cn5)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c4)cc3C)cc2)cc1
InChIKey: JDVHLEYWHBVESM-YCMDMDBRSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin immobilized on AR2G biosensor assessed as dissociation constant incubated for 3 mins by BLI assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 4662.37
Compound (SMILES): C=C1C(=O)OCC1C(=O)c1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc12
InChIKey: LLVOHFXNXWOTLO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.3, ALogP 4.1, HBA 6, HBD 0, PSA 82.44, QED 0.34
Compound (SMILES): O=S(=O)(N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)c1ccccc1
InChIKey: RPEKZNFEGZQHQR-HNNXBMFYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 651.26, ALogP 4.28, HBA 5, HBD 3, PSA 95.86, QED 0.32
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: QDXNYGSWAQBAPH-RUDCESOPSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 987.16, ALogP 8.29, HBA 12, HBD 3, PSA 189.07, QED 0.07
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2cccnc2)c1
InChIKey: OLDZUWVNMFIZGS-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.4, ALogP 3.94, HBA 6, HBD 1, PSA 98.25, QED 0.65
Compound (SMILES): Clc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1
InChIKey: YONLUSNVNDRPLT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.9, ALogP 4.93, HBA 6, HBD 1, PSA 63.17, QED 0.51
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOC(=O)CCCc4ccc(N(CCCl)CCCl)cc4)CC3)cc2)ncc1C(F)(F)F
InChIKey: NTOYIQULHFDSNY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 50 mins by HTRF analysis
Measurement: IC50 = 0.815 nM (pChEMBL 9.09000015258789)
Descriptors: MW 801.74, ALogP 7.31, HBA 10, HBD 3, PSA 114.96, QED 0.07
Compound (SMILES): COC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: SJUMLOIIQLGTHZ-XCFYIJOLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.56, ALogP 3.69, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)c(C(F)(F)F)c3)n2)cc1
InChIKey: XRTGJSGDXKCTEH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 456.38, ALogP 5.77, HBA 6, HBD 2, PSA 79.38, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4[nH]ccc4c3)n2)cc1
InChIKey: JLIPUHSEVDNEBQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 179.45 nM (pChEMBL 6.75)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC1=NC(=O)C2(CCc3cccnc32)c2nc(C(F)(F)F)ccc21
InChIKey: SGPWXEGTIOZQKM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 346.31, ALogP 2.23, HBA 4, HBD 1, PSA 67.24, QED 0.79
Compound (SMILES): Cc1ccc(/C=C/c2nc3sc(-c4ccc(O)c(C(=O)O)c4)cn3n2)c(C)c1
InChIKey: UKZUROVJUPTYES-SOFGYWHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.45, ALogP 4.65, HBA 6, HBD 2, PSA 87.72, QED 0.53
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCc1nn[nH]n1
InChIKey: GZFROXYPEOXFDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.5, ALogP 4.92, HBA 8, HBD 1, PSA 89.47, QED 0.39
Compound (SMILES): S=C1Cc2cc(-c3cccc(Cl)c3Cl)ccc2N1
InChIKey: QKOPMQIYSPNMFL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 294.21, ALogP 4.96, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: HXXFYOLWQZANBP-YDBZUMDVSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 15090 nM (pChEMBL 4.820000171661377)
Descriptors: MW 528.69, ALogP 6.29, HBA 5, HBD 1, PSA 96.26, QED 0.48
Compound (SMILES): Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN3CCC[C@@H]23)n2cccc12
InChIKey: HQTAQRPZWZUYPC-CVEARBPZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 417.44, ALogP 4.16, HBA 6, HBD 2, PSA 65.69, QED 0.67
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cccc(Cl)n2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPJPEEBWOPUMMZ-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 553.07, ALogP 3.83, HBA 7, HBD 3, PSA 115.79, QED 0.33
Compound (SMILES): CC(C)(O)c1csc(C(=O)NC2(C(=O)Nc3c(-c4cccc(Cl)c4Cl)ccc4c3CCC4)CC2)c1
InChIKey: ZOUFNKSSUZFWEC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 529.49, ALogP 6.34, HBA 4, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): C=CC(=O)N(c1cc(OC)c(Cl)cc1Cl)c1c(C#N)cnc2cc(OCCCN3CCOCC3)c(OC)cc12
InChIKey: KZMMKMDKQXIRGU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.46, ALogP 5.38, HBA 8, HBD 0, PSA 97.15, QED 0.24
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: LPXACMPKJZRREZ-FHBXDOLFSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 815.05, ALogP 5.84, HBA 11, HBD 2, PSA 151.23, QED 0.21
Compound (SMILES): CN1CCC(c2cnc(Nc3nccs3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: UJVQGQWQALEDJT-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.54, ALogP 3.2, HBA 8, HBD 3, PSA 86.2, QED 0.72
Compound (SMILES): Cc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: LDGQLJMBSLBUJZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.48, ALogP 4.58, HBA 6, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5c(c4)OCCO5)cc3)sc3c2CCOC3)cc1
InChIKey: NMASZTDQQZIBBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 541.63, ALogP 5.48, HBA 6, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cnc1OC
InChIKey: OKLPUNBVIDSWOL-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 47.84 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.56, ALogP 2.66, HBA 9, HBD 2, PSA 131.46, QED 0.47
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc2c(c1)CC(=S)N2
InChIKey: MHBZBJJCKWZWQY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-425) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 318.4, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: KVUGRPYRUAMKKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.64, ALogP 6.12, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)CCc3ccccc3)cc2)c[nH]1
InChIKey: YPBDGMABWSNJGJ-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 320.4, ALogP 2.91, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cc2ccccc2)cc1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: QPTMGZZIYFLCQR-WNMGUVTHSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 549.65, ALogP 3.39, HBA 5, HBD 4, PSA 141.67, QED 0.25
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: PGVDXDMSNQHUKX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 661.13, ALogP 4.65, HBA 11, HBD 1, PSA 161.52, QED 0.17
Compound (SMILES): Cc1nn(-c2ccc(F)cc2F)c2nc(-c3ccnn3C)cc(-c3nnco3)c12
InChIKey: IOEPOADPNNKPKY-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.36, ALogP 3.46, HBA 8, HBD 0, PSA 87.45, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: UGQZNOPUGFIMHR-OALUTQOASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 2.15, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): CC(C)c1ccc([N+](=O)[O-])c(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1
InChIKey: XTHYZYLCVXHTJZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.52, ALogP 4.17, HBA 7, HBD 3, PSA 151.78, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5cccc6ccccc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: VMJZZUUGTGIPDP-MHZLTWQESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 573.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.47, QED 0.2
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)c(Cl)c1
InChIKey: GIHBWYCRYPLRJM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 516.97, ALogP 5.17, HBA 5, HBD 2, PSA 119.37, QED 0.36
Compound (SMILES): Nc1ccnc(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FBKKJAZBCYFOIK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 253.23, ALogP 3.43, HBA 3, HBD 2, PSA 50.94, QED 0.86
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2N1
InChIKey: DQYXNQGOOJSPBE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.5, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)/C=C/c1cc(O)c(O)c(Br)c1Br
InChIKey: RWICYWTZYJQJSX-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 1712 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.08, ALogP 4.83, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(OC)cc1
InChIKey: LFQUYTKIWSNAGL-JIJSQELESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 464.57, ALogP 6.56, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): CC(C)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(Cl)c3)c(C(=O)O)[nH]c12
InChIKey: GFIQTTYHVBGLFD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)using fluorescent cephalosporin as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 405.9, ALogP 4.85, HBA 3, HBD 2, PSA 87.23, QED 0.63
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(OC(C)C)c1
InChIKey: JDWVWZPOMGWHAU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.51, ALogP 3.93, HBA 6, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(Oc1cccccc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYMMOYJRZNRRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 271.23, ALogP 2.17, HBA 5, HBD 0, PSA 86.51, QED 0.48
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)c(-c2c[nH]c3ccccc23)nn1-c1ccccc1
InChIKey: OSSRNNBILVASTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 42390 nM (pChEMBL 4.369999885559082)
Descriptors: MW 393.45, ALogP 4.86, HBA 4, HBD 3, PSA 88.73, QED 0.41
Compound (SMILES): CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1
InChIKey: UIKKXSCDOUHLKV-LDADJPATSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 340.81, ALogP 4.54, HBA 3, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): C[C@H]1CN(c2nc3ccc(F)cc3s2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: JWSMQQVFMRDECW-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 436.52, ALogP 3.76, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2cncnc2N)cc1
InChIKey: YSACAGZKZBROEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Binding affinity to CCR9 (unknown origin) expressed in HEK293T cells harbouring Nlu tagged CCR9 assessed as inhibition constant
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 416.93, ALogP 4.48, HBA 5, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)cc21
InChIKey: VPRXMIKIVOVFOS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 528.97, ALogP 3.76, HBA 8, HBD 1, PSA 112.41, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: IFALXXBGIGHXHO-FQEVSTJZSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.5, ALogP 3.14, HBA 5, HBD 4, PSA 141.67, QED 0.32
Compound (SMILES): CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC)CC3
InChIKey: PUJJFFPSBJLKGX-HOJAQTOUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.46, ALogP 4.16, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCNC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: VWKRLMYTMBTAJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.7, ALogP 3.85, HBA 8, HBD 4, PSA 147.75, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c(OC)c1
InChIKey: GVLDBKZFJBPZBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 703.75, ALogP 5.97, HBA 9, HBD 2, PSA 125.57, QED 0.18
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)C3(C(=O)NCCOCCOCCNC(=O)CCN4CCC(NC(=O)c5cc(Cl)c(N)c6c5OCC6)CC4)CCCCC3)CC2)c2c1CCO2
InChIKey: VOFKDZPSEHOQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1132.2
Compound (SMILES): N#Cc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: PGGSHDNDWJUNHE-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.51, ALogP 3.27, HBA 7, HBD 4, PSA 105.89, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CNCC2CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: YLGDUWGYNQNAEW-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.54, ALogP 4.58, HBA 3, HBD 3, PSA 70.23, QED 0.5
Compound (SMILES): CC#CCn1cc(N(CC(C)C)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: FGTORPPXJZPWPP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 453.57, ALogP 2.95, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIKey: YCROFLYCQNLCLD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.44, ALogP 3.37, HBA 5, HBD 2, PSA 91.92, QED 0.39
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(N(C)C)nc4)n[nH]c3c2)c1Cl
InChIKey: CCWZQKDWOOPJDC-WEVVVXLNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 469.37, ALogP 6.19, HBA 5, HBD 1, PSA 63.27, QED 0.37
Compound (SMILES): O=C(NO)[C@@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)[C@@H](O)COCc1ccccc1
InChIKey: OTWGHZCHZUAIPC-KYJUHHDHSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB by FRET assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 530.62, ALogP 2.89, HBA 7, HBD 3, PSA 100.49, QED 0.2
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1C(F)(F)F)c1ccccn1
InChIKey: CVDWYSXYKLNSNP-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.32, ALogP 4.18, HBA 3, HBD 1, PSA 53.81, QED 0.92
Compound (SMILES): N#C[Se]CCCCc1ccn2c(=O)cc(CNCc3ccc(-c4ccccc4)cc3)nc2c1O
InChIKey: OKENXQUNHADDHI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Covalent inhibition of Botulinum neurotoxins A light chain assessed as inhibition constant using SNAPtide as substrate at 37 degC measured up to 40 mins by endpoint assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 517.49
Compound (SMILES): CCc1ccc2c(c1)CC(C)(C)CN2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: RZBKIXSXVDCIHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.64, ALogP 4.32, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-QFBILLFUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCC(F)(F)CC3)CC2)CC1
InChIKey: YIICAVNGTCGDIA-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.1, ALogP 6.59, HBA 6, HBD 3, PSA 73.31, QED 0.37
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C1
InChIKey: VBMKLAYJENOZNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 301.78, ALogP 4.03, HBA 4, HBD 1, PSA 54.88, QED 0.91