lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O
InChIKey: JTNUWRKPBUOECD-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 485.55, ALogP 2.34, HBA 8, HBD 3, PSA 167.36, QED 0.37
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCOC1)C2
InChIKey: GKHTZTAJUUJEEH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 437.48, ALogP 2.61, HBA 7, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN(CCO)CCO)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: LEGCMMQGPDMMEG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 571.51, ALogP 5.71, HBA 7, HBD 3, PSA 99.33, QED 0.21
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIKey: IRYAGFJMRZLHGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 292.31, ALogP 2.62, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2cccc(O)c2)CC1
InChIKey: YRUQPKVIVVDTNY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 18410 nM (pChEMBL 4.739999771118164)
Descriptors: MW 456.52, ALogP 4.43, HBA 5, HBD 1, PSA 61.6, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: ZVQCEDAQVCMUMJ-COFPORDPSA-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 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1254.28
Compound (SMILES): O=c1cc(C2CC2)[nH]c(=O)[nH]1
InChIKey: ABHXYFPEQCXJJJ-UHFFFAOYSA-N
Target: YTH domain-containing family protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5A9
Assay: Binding affinity to GST-tagged YTHDF2 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 174000 nM (pChEMBL 3.759999990463257)
Descriptors: MW 152.15, ALogP -0.06, HBA 2, HBD 2, PSA 65.72, QED 0.59
Compound (SMILES): CCN(C(=O)CNc1nc(C)cc(C)c1C#N)c1cccc(C)c1
InChIKey: HZYDHDRVUYDUAB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 322.41, ALogP 3.34, HBA 4, HBD 1, PSA 69.02, QED 0.92
Compound (SMILES): CCOc1ccc([C@H]2C[C@@H]2N)cc1F
InChIKey: IMDPOLWCVTWFBR-SCZZXKLOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 195.24, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Oc4ncc(Cl)cc4Cl)cc3)c2c1
InChIKey: BRJNOKMYWPQSOG-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.21, ALogP 5.69, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2c(O)nn3ccccc23)c(C(C)C)cc1Oc1ccccc1
InChIKey: JABKJLQKEVJGOT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 401.47, ALogP 5.52, HBA 5, HBD 2, PSA 75.86, QED 0.46
Compound (SMILES): CC(C)(C)CC(NCC(O)CC(=O)[O-])c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]
InChIKey: FCWGEYDEKGZDRT-UHFFFAOYSA-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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.59, ALogP 1.94, HBA 8, HBD 3, PSA 133.47, QED 0.45
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(C#N)cc(-c4ccc(C#N)cc4)c3)c2=O)n[nH]c1=O
InChIKey: CMVYTVORXVXXNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.42, ALogP 3.54, HBA 8, HBD 1, PSA 129.49, QED 0.45
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@@H]4c5ccccc5C[C@@H]4O)ncnc32)C[C@@H]1O
InChIKey: LBCALMGKWJHMBW-PTNZTPPNSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 461.5, ALogP -0.18, HBA 11, HBD 4, PSA 178.37, QED 0.38
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NCCCOP(=O)(O)OC[C@H](NC(C)=O)C(=O)O)c1
InChIKey: BYFLRXAUDSFNRW-SANMLTNESA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 586.66, ALogP 4.76, HBA 7, HBD 4, PSA 160.49, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: JKAUEJKKIQTCJJ-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 320.35, ALogP 2.28, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): CN(C)CCCN1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc21
InChIKey: MDAVRHDWJMTMLJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 532.69, ALogP 6.41, HBA 4, HBD 1, PSA 55.89, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](C[C@@H]1COc2c(Cl)cccc21)B(O)O
InChIKey: NVIDCSSIOTZCLS-CJNGLKHVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 359.62
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccc(O)cc2)cc1
InChIKey: IHISVJBPRAGMPI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 541.07, ALogP 4.63, HBA 5, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): Clc1cc(Nc2nc3ccccc3nc2Nc2ccc(Br)c(Cl)c2)ccc1Br
InChIKey: WIMVWICFWQVDJM-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as substrate by fluorescence spectrophotometer
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 539.06, ALogP 7.95, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C(C)C)n1
InChIKey: UXYMYKBAGNZCIG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 342.23, ALogP 4.1, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(C(C)C)cc1
InChIKey: NQUBUNMTUDVRBJ-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 535.61, ALogP 6.04, HBA 5, HBD 0, PSA 53.74, QED 0.31
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(NC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: APIHQWPMELKMEY-VCXUAKCGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 600.89, ALogP 7.57, HBA 4, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): Cc1noc(C)c1-c1ccc2ccn(Cc3ccc(C(F)(F)F)cc3)c2c1
InChIKey: IBPDUPVGHSMXAW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.37, ALogP 5.98, HBA 3, HBD 0, PSA 30.96, QED 0.44
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(CNC4CCOCC4)(C(=O)O)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: RLWJAQOAGHDLCN-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 595.53, ALogP 5.67, HBA 6, HBD 2, PSA 95, QED 0.38
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccc(O)cc1CC(=O)O
InChIKey: BMOVVZHVJRTDTD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.28, ALogP 2.44, HBA 4, HBD 3, PSA 104.06, QED 0.76
Compound (SMILES): CN(C(=O)C1CN(C(=O)c2cc(O)c(O)c(O)c2)CCN1S(=O)(=O)c1ccc(N)cc1)c1ccccc1
InChIKey: JUCCCHVTIWQDLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 526.57, ALogP 1.56, HBA 8, HBD 4, PSA 164.71, QED 0.29
Compound (SMILES): C[C@H]1CN(C(=O)OCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: OQDKYJBFAREBIO-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 47.27 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.45, ALogP 1.8, HBA 8, HBD 0, PSA 132.18, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(/C=N/NC(=O)c2cc(N3CCOCC3)nc(-c3cccc(O)c3)n2)cc1
InChIKey: QIXCKSONTDMMTH-ZVHZXABRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.47, ALogP 1.57, HBA 9, HBD 4, PSA 149.27, QED 0.24
Compound (SMILES): N=C(N)NCCCC(=O)c1ccc(F)cc1
InChIKey: JGRDPVUWSFRGMI-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 223.25, ALogP 1.27, HBA 2, HBD 3, PSA 78.97, QED 0.3
Compound (SMILES): CCn1c(=O)n(CCc2ccc(OC)cc2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCc3ccc(OC)cc3)c(=O)n4CC)nc21
InChIKey: QSPDOXSSJZUJOC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 690.81, ALogP 3.43, HBA 14, HBD 2, PSA 163.82, QED 0.17
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(O)cc3)c(=O)c3ccccc32)cc1Cl
InChIKey: MQJIBWCCRRCRNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 538.94, ALogP 2.82, HBA 9, HBD 3, PSA 140.89, QED 0.29
Compound (SMILES): O=C(C1CCCCC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PIWYKBWLGVWNFE-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 404.6, ALogP 5.3, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)OCCN6CCOCC6)CC5)c5ccccc54)ncnc32)C[C@@H]1O
InChIKey: GSIDFCOQKJFHGK-JQOLTRQRSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 9.98 nM (pChEMBL 8)
Descriptors: MW 671.78, ALogP 1.11, HBA 14, HBD 3, PSA 200.15, QED 0.29
Compound (SMILES): N#Cc1c(N)ncnc1N1CC(F)(F)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: DTDJOUMUGFQFTJ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 479.88, ALogP 3.87, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3cccc(CC(=O)NC(C)C)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: UNZQIZYYDGBZSR-MIUCGUHXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.75, ALogP 4.46, HBA 5, HBD 2, PSA 73.91, QED 0.5
Compound (SMILES): CCc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: URZFDLKDKFIRGI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.49, ALogP 3.93, HBA 7, HBD 2, PSA 111.03, QED 0.64
Compound (SMILES): CCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: QNXFQJSPBRYODM-DFBJGRDBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.57, ALogP 4.68, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(c1ccc(Cl)c(O)c1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: MJDIEXPYSWSNKZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 490.91, ALogP 6.35, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3cccnc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: ZRKRAKQLRZOXQY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.03, ALogP 5.06, HBA 7, HBD 1, PSA 76.19, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C\c4cnc5ccccc5c4Nc4ccccc4)c3)cc2C(F)(F)F)CC1
InChIKey: IEYRKZGGNPHPFF-PFONDFGASA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 621.71, ALogP 8.17, HBA 5, HBD 2, PSA 60.5, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2cc[nH]c2c1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: INHGRHVOLGOQKS-OHCFRWENSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.65, ALogP 2.05, HBA 5, HBD 5, PSA 149.26, QED 0.27
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl
InChIKey: FFMOPKLRQAOMEL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 543.05, ALogP 4.18, HBA 9, HBD 4, PSA 145, QED 0.24
Compound (SMILES): NNC(=O)c1nc(-c2ccc3cccnc3c2)cc(N2Cc3ccccc3C2)n1
InChIKey: NADOKXPEOBZOFV-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.43, ALogP 2.82, HBA 6, HBD 2, PSA 97.03, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: LSVQKOKEDVFVCV-UHFFFAOYSA-M
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 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.49, ALogP 3.75, HBA 5, HBD 1, PSA 71.25, QED 0.72
Compound (SMILES): O=C1N/C(=N\c2nnc(-c3ccccc3Cl)s2)S/C1=C\c1cccc(F)c1
InChIKey: OUDGAOWBOOEYAV-ZROIWOOFSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of full length His-tagged DENV-2 NS5 incubated for 1 hr
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.89, ALogP 4.89, HBA 6, HBD 1, PSA 67.24, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2nnc(-c3cc4c([nH]c5ccccc54)c(-c4ccc(C(F)(F)F)cc4)n3)o2)cc1
InChIKey: SETPWEIYXKADRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 590.57, ALogP 7.95, HBA 6, HBD 3, PSA 122.72, QED 0.17
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(C(C)O)cc(-c3cnn(C4CC4)c3)c2F)c2cc(O)ccn12
InChIKey: NVMXMVXGGBDUDQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 79.01 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.48, ALogP 4.49, HBA 7, HBD 3, PSA 108.86, QED 0.37
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CCOCC3=O)nc1-2
InChIKey: IHTMMMNQXSLVJY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 397.44, ALogP 0.76, HBA 7, HBD 1, PSA 102.92, QED 0.82
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: MTOLIKLMRZKDQV-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 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.75, ALogP 2.85, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4occc4c3)cc2)[C@H]1NC(C)=O
InChIKey: AJYVMGXGGJZZRH-KJYTXNCISA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 490.6, ALogP 5.05, HBA 5, HBD 3, PSA 100.8, QED 0.37
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ccccn4)nnn23)cc1
InChIKey: RNAQNXQYZLMIPH-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.39, ALogP 2.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: SZCLBSHELXLOEC-OXOGCWQMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 2969.59
Compound (SMILES): COc1ccc(-c2ccc3c(c2)c2c(nnn2-c2ccc(N4CCNCC4)c(C(F)(F)F)c2)c(=O)n3C)cn1
InChIKey: WKSJMIBGQXXHNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.53, ALogP 3.77, HBA 9, HBD 1, PSA 90.1, QED 0.37
Compound (SMILES): CC(=O)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: UFKKCKSCFYIGCE-CYBMUJFWSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.36, ALogP 2.11, HBA 4, HBD 1, PSA 71.11, QED 0.94
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1C(F)(F)F
InChIKey: ZANQYVSMGGHBCW-QAPCUYQASA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VCB E3 ligase (unknown origin) assessed as binary equilibrium dissociation constant by 19F NMR assay
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 483.56, ALogP 4.15, HBA 5, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)cc1F
InChIKey: CTGUWQKPQCKJMS-HNNXBMFYSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.44, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(Sc1cccc(NC(=S)Nc3ccc(Br)c(C(F)(F)F)c3)c1)=NCN2
InChIKey: SJTPQEIPJLKMKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 597.48, ALogP 7.22, HBA 6, HBD 3, PSA 66.91, QED 0.27
Compound (SMILES): COc1ccccc1Cn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: HVCFTNJCJWGRGQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 341.34, ALogP 2.87, HBA 6, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): Fc1ccc2c(Cc3nncn3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: IKILUYGGNRRSKR-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 2.85, HBA 4, HBD 2, PSA 75.18, QED 0.57
Compound (SMILES): Fc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: FFUCSRRMOMZORD-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 12140 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.45, ALogP 7.67, HBA 3, HBD 0, PSA 30.96, QED 0.25
Compound (SMILES): CCOCc1cccc(N[C@H]2CC[C@H](C(=O)N(C)c3ccc(CN4CCN[C@@H](C)C4)c(C)c3)CC2)c1
InChIKey: VCXQUICNSDSXOG-RMDSEJHCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 492.71, ALogP 4.96, HBA 5, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3ccncc3)cc12
InChIKey: DHBIOTHYZUQBSL-OYDLWJJNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 591.67, ALogP 2.54, HBA 8, HBD 4, PSA 168.58, QED 0.22
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: XIPMIAQFOCCQEU-HNNXBMFYSA-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 439.54, ALogP 3.58, HBA 8, HBD 1, PSA 89.47, QED 0.63
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(C(C)=O)CC2)cc1Cl
InChIKey: SJMUSJJREDZHGY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 507.03, ALogP 5.94, HBA 6, HBD 0, PSA 73.39, QED 0.32
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cc(F)c(F)c(F)c5)ccc4=O)cc3c2)cn1
InChIKey: LLCDQTCPBRMEPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 461.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.6, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: AKZOFLGCSPMBPS-YAQNKXQCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 0.178 nM (pChEMBL 9.75)
Descriptors: MW 1057.26
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC(C#N)CC1.Cl
InChIKey: CFHTYDWWVCEANZ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 325.42, ALogP 1.97, HBA 5, HBD 2, PSA 95.71, QED 0.89
Compound (SMILES): CC(C)N1C(=O)/C(=C2\Nc3ccccc3C2=O)c2cccnc21
InChIKey: OZBHGIZGYQHQJE-PFONDFGASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 305.34, ALogP 2.86, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2ccc(OC)cc2)c1
InChIKey: STZYISHCGHRHAU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.66, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C1OC(c2ccccc2Cl)Cc2c1c(O)cc(O)c2-c1ccncc1
InChIKey: ZBXAWGOTIZQGFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.79, ALogP 4.27, HBA 5, HBD 2, PSA 79.65, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2)CC1
InChIKey: XQOCHMOSHWIEJW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.5794 nM (pChEMBL 9.239999771118164)
Descriptors: MW 572.13, ALogP 5.57, HBA 9, HBD 2, PSA 113.52, QED 0.3
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCCCCCCC4)nc23)cc1Cl
InChIKey: VGXWBRRDKLYQLR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 481.47, ALogP 9.16, HBA 3, HBD 2, PSA 53.6, QED 0.31
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(N(C)C)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: AAVJURZPPGLDNV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 543.46, ALogP 6.82, HBA 5, HBD 1, PSA 62.66, QED 0.28
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3F)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: IHQUOZAVCIAOKX-GHRIWEEISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 539.65, ALogP 6.73, HBA 5, HBD 0, PSA 73.64, QED 0.23
Compound (SMILES): C[C@@H]1CN(c2ccncc2F)CCN1C(=O)N[C@H](C)c1cccn2nccc12
InChIKey: XTFGBSSJYGEUTQ-HUUCEWRRSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.44, ALogP 2.85, HBA 5, HBD 1, PSA 65.77, QED 0.76
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(-c4ccco4)c(F)cc3F)ccc21
InChIKey: IUJVQLHZPKYGGA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 32980 nM (pChEMBL 4.480000019073486)
Descriptors: MW 418.42, ALogP 3.93, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): CC(C)NC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIKey: YYKIGWKRLFONMH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 3349 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.17, ALogP 3.08, HBA 3, HBD 3, PSA 58.28, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)B(O)O)[C@@H](C)O
InChIKey: CDHRYSGPPLGRGH-BTXSVYSASA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.26
Compound (SMILES): O=C(O)c1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: TWOJMHLGDGWJPJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.09, ALogP 5.03, HBA 3, HBD 1, PSA 63.08, QED 0.63
Compound (SMILES): CC(=O)N1c2ccc(F)cc2[C@H](Nc2cnc(C#N)cn2)C[C@@H]1C
InChIKey: NRFFGLXEJJPVPQ-ZUZCIYMTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.35, ALogP 2.79, HBA 5, HBD 1, PSA 81.91, QED 0.92
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: PQXHBVQIAKDXQO-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 439.5, ALogP 2.11, HBA 9, HBD 3, PSA 136.93, QED 0.43
Compound (SMILES): CCOc1ccc2cc(-c3cccc(COc4ccc(OCC(=O)O)c(F)c4)c3)ccc2c1
InChIKey: SYIQWKCVIUYYRH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.47, ALogP 6.09, HBA 4, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)C(OP(=O)([O-])OC1=Cc3ccccc3Sc3ccc(C)cc31)=Cc1ccccc1S2.[Na+]
InChIKey: HYWACMFXFGYOMK-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 542.62, ALogP 9.06, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(OC)c1.Cl
InChIKey: UZUPBDVDHKDGQH-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 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): NC1=N[C@](CF)(c2cc(-c3cnc(OCF)cn3)ccc2F)CCC1(F)F
InChIKey: FBVKBSWTWYVPIX-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.32, ALogP 3.54, HBA 5, HBD 1, PSA 73.39, QED 0.8
Compound (SMILES): Cc1nc(-c2cnc(NC3CCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: XUJIISUKTLKCLK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 443.51, ALogP 4.08, HBA 8, HBD 2, PSA 110.61, QED 0.46
Compound (SMILES): O=C1OC(c2ccsc2)(c2cccc(NCC(F)(F)F)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VVVJAHAHCKUGOY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 511.97, ALogP 7.13, HBA 6, HBD 2, PSA 58.56, QED 0.34
Compound (SMILES): O=C(Nc1n[nH]c2cc(Br)ccc12)C(F)F
InChIKey: DUDXXTXMVMAQRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 290.07, ALogP 2.53, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): c1cc(CNc2ncc(-c3ccncc3)c3nncn23)c2c(c1)OCC2
InChIKey: ADDFHWGEAOKELS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha2c adrenergic receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.38, ALogP 2.73, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(F)cc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: NMLHDTHHBGXPOE-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 447.55, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): COc1c(C[C@H](C)OC(=O)c2c(C)cc(O)cc2O)c2c3c(C[C@H](C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: NBLJCYXDMJFFLD-PMACEKPBSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta catenin/recombinant GST tagged Tcf4 protein protein interaction in human HCT-116 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 850.83, ALogP 6.36, HBA 16, HBD 6, PSA 245.04, QED 0.04
Compound (SMILES): CCCc1nc(-c2ccc(Cn3ccnc3C(C)(C)C)cc2)c(S(=O)(=O)NC(=O)OC)s1
InChIKey: SHCZNRIAHSPXEX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.62, ALogP 4.35, HBA 8, HBD 1, PSA 103.18, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN2CCS(=O)(=O)CC2)cc1
InChIKey: NWONAALFPNSZOI-IZZNHLLZSA-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 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 581.76, ALogP 1.16, HBA 8, HBD 2, PSA 133.32, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: XLTFUCZYBMEULX-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 989.31, ALogP 8.9, HBA 6, HBD 4, PSA 157.02, QED 0.05
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ncccc21
InChIKey: WFDUZHSVPNCEPO-GOSISDBHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 372.47, ALogP 1.55, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)Cn2c(=O)n(CCF)c(=O)c3ccccc32)cc1Cl
InChIKey: AYBODGKAESOBOT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.83, ALogP 3.07, HBA 6, HBD 0, PSA 70.3, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(Oc3cccc4c3C(=O)CC4)c3cc[nH]c3n2)ccc1N1CCN(C2COC2)CC1
InChIKey: HSLRHEPMZIRWMU-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 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 510.6, ALogP 4.45, HBA 8, HBD 2, PSA 95.61, QED 0.39