lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4cccc([N+](=O)[O-])c4)cc3)ccc12.[Br-]
InChIKey: UMMRLRFPUSAQBS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.41, ALogP 3.92, HBA 5, HBD 0, PSA 86.46, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2)cc1
InChIKey: YXYIHTNVQREZHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 382.35
Compound (SMILES): O=S(=O)(Oc1ccc(Cl)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: ULSPDRNEMMYROQ-OWOJBTEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 589.07, ALogP 6.49, HBA 7, HBD 3, PSA 113.29, QED 0.17
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
InChIKey: ZZOIXVRJVONVLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.61, ALogP 1.82, HBA 14, HBD 2, PSA 140.8, QED 0.3
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: QFJZLEQGGSAPMB-NRFANRHFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human IBAT expressed in COS cells assessed as reduction in [3H]taurocholic acid uptake
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.42, ALogP 4.88, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=c1ccc2ccccc2[se]1
InChIKey: MQVUKGJIKAKFFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 209.11
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)CO)c(C(F)(F)F)c2)c(F)c1
InChIKey: PCNMRGUJZFWHPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Enzymatic Assay: Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a baculovirus expression system. GST-RET was purified using glutathione sepharose chromatography. The RET kinase enzymatic assay was performed in a total volume of 10 uL with increasing concentrations of RET kinase inhibitor as a singlet in a 384 well format as follows: RET inhibitor compound plates are prepared by adding 100 nL of RET inhibitor at different concentrations to a 384-well plate. 5 μL/well of a 2× enzyme mix (50 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid); 1 mM CHAPS (3[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate); 0.1 mg/mL BSA (bovine serum albumin); 1 mM DTT (dithiothreitol); 0.2 nM RET kinase) was added to the 384-well plate and incubated for 30 minutes at 23° C. 5 μL/well of a 2× substrate mix (50 mM HEPES; 1 mM CHAPS; 0.1 mg/mL BSA; 20 μM adenosine triphosphate; 20 mM MgCl2 and 1 biotinylated peptide substrate) was added and incubated for 1 hour at 23° C. 10 μL/well of 2× stop/detection mix (50 mM HEPES; 0.1% BSA; 800 mM Potassium Fluoride; 50 mM EDTA (Ethylenediaminetetraacetic acid); 200× dilution of Europium Cryptate labeled anti-phosphotyrosine antibody; 62.5 nM Streptavidin-XL665) incubated for 1 hour at 23° C. and read on a Homogenous Time-Resolved Fluorescence reader.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.52, ALogP 5.34, HBA 4, HBD 3, PSA 91.42, QED 0.33
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FAZKACLBWZFQSM-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing Gq-polycistronic BRET biosensor assessed as induction of Gq activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1187.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZEGNZJNJHFUNKC-NDXANLBPSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to biotinylated-KDM4A (unknown origin) at 300 nM by bio-layer interferometric method
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1662.01
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccccn2)CC1
InChIKey: ARQDTTRYUMUINH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 0.0224 nM (pChEMBL 10.649999618530273)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DZAZOXNQTRLVNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 533.59, ALogP 1.47, HBA 13, HBD 1, PSA 134.11, QED 0.28
Compound (SMILES): O=S(=O)(Oc1cccc(Cl)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: VPLMMNQKKUOLIS-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 589.07, ALogP 6.49, HBA 7, HBD 3, PSA 113.29, QED 0.17
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
InChIKey: OUMBMSSXXWAJDS-HNNXBMFYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 37.41 nM (pChEMBL 7.429999828338623)
Descriptors: MW 456.46, ALogP 0.84, HBA 7, HBD 6, PSA 204.15, QED 0.23
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(CCN(C)C)c1
InChIKey: MFUWRMRKXKCSPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 257.38, ALogP 2.81, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C
InChIKey: NFSHIEFKZIGMCW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK cells assessed as inhibition of OT-induced intracellular calcium flux incubated for 45 mins by Indo1-AM dye based fluorescence assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.55, ALogP 2.52, HBA 6, HBD 3, PSA 111.6, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)c1
InChIKey: UQPHCFHWXAYPSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y188L mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 530.65, ALogP 3.27, HBA 8, HBD 2, PSA 141.22, QED 0.35
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NOBISVURYNCXLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 360.48, ALogP 3.27, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C4CC4)cc3)cc2[nH]1)C(C)C
InChIKey: GRNFGKVKDDYCAJ-UEECLIOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 872.08, ALogP 8.49, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ULDYARWCYZOHKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 556.04, ALogP 3.69, HBA 7, HBD 2, PSA 129.72, QED 0.3
Compound (SMILES): CCN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: JXYHNJRQELUEGF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 426.39, ALogP 2.93, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(Cl)c(N4CCCCC4)c(Cl)c3)cc2[nH]1)C(C)C
InChIKey: UIMRZZAFRLNDGH-CNGYLHDYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 6a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 984.04, ALogP 9.91, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2nc3ccccc3o2)c1
InChIKey: KJNJXOKOFHFGOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 5.35, HBA 5, HBD 2, PSA 80.15, QED 0.38
Compound (SMILES): CCc1cccc(CC)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIKey: DILULWYUWAMYNU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Functional Activity (Agonism) on Human S1P1 Receptors (Method A): The CHO-K1-human-S1P1-Aeqorin assay was bought from Euroscreen Fast, Brussels (Euroscreen, Technical dossier, Human S1P1 (Edg1) receptor, DNA clone and CHO-K1 AequoScreen recombinant cell-line, catalog no: FAST-0197L, February 2010). Human-S1P1-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P1 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 2 independent experiments were performed in single point's measurements.
Measurement: EC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.55, ALogP 4.59, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): CC(C(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: GLOHXCOOYDYKOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 452.53, ALogP 2.86, HBA 5, HBD 2, PSA 115.56, QED 0.38
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(C)=O)cc2)n1
InChIKey: PXFIENHQGCMODS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.97, ALogP 4.38, HBA 8, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: FJWQCEQPZXVRBL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.36, ALogP 4.99, HBA 4, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nn23)cc1
InChIKey: CARBAQLLNJEQRM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.45, ALogP 3.41, HBA 6, HBD 0, PSA 83.52, QED 0.52
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: ZBDRSTNWIJMPOU-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP 3.38, HBA 6, HBD 1, PSA 84.4, QED 0.54
Compound (SMILES): CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: FUJASGVQPVMSEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.51, ALogP 3.6, HBA 3, HBD 2, PSA 89.26, QED 0.6
Compound (SMILES): CCN1CC(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIKey: ALSUALXMUDUBLA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.26, ALogP 3.1, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: ARRVBLHOZYTNSM-IUFJOMBNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: PVPOQEISXYZGNC-NLJOTIRTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP-2C9: The inhibition of cytochrome P450 2C9-isoenzyme catalyzed hydroxylation of diclofenac by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.1 mg/mL), diclofenac (10 μM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g., highest concentration 10-50 μM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile. An internal standard solution the stable isotope 13C6-hydroxydiclofenac is added after quenching of incubations. Peak area analyte (=metabolite formed) and internal standard is determined by LC-MS/MS. The resulting peak area ratio analyte to internal standard in these incubations is compared to a control activity containing no test compound. Within each of the assay runs, the IC50 of a positive control inhibitor (sulfaphenazole) is determined. Experimental IC50 values are calculated by least square regression according to the following equation: % control activity=(100% control activity/(1+(I/IC 50)S))−B with I=inhibitor concentration; S=slope factor; B=background activity (lower plateau of the inhibition curve).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.63, ALogP 6.33, HBA 5, HBD 3, PSA 91.68, QED 0.31
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-WFASDCNBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 4a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GXFFZTMASA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-GR65630 from human 5-HT3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: SLAPQSNZDWCBOC-RIYZIHGNSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 240 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 341.34, ALogP 2.74, HBA 5, HBD 2, PSA 84.86, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: URSSZOMTJAECIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 570.07, ALogP 4.08, HBA 7, HBD 2, PSA 129.72, QED 0.28
Compound (SMILES): CCCCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
InChIKey: HLPZIBGYIXVOLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells incubated for 1 hR
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ncc3c2)cnc1Cl)c1ccccc1
InChIKey: VFNUYVJFDQOTNJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): COC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: OFGIBWCLPDGDIF-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.36, ALogP 3.27, HBA 5, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1
InChIKey: SJFOFKHJRXMTCK-GQYFIECQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 26S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1291.66
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: AOPORIRPXVMWSL-DEOSSOPVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of DY647 from SNAP-tagged OTR receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: HCTJSELELLHDAA-JIJYKOJWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 3a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 1045.22
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CSc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: XIMFWIRJXOUBJW-LJLRIERRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 528.07, ALogP 5.79, HBA 6, HBD 2, PSA 85.08, QED 0.38
Compound (SMILES): c1ccc2c(NCCCCC[Se][Se]CCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: QUFGTPYSVLYXQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 692.71
Compound (SMILES): CC1=C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: GLJNTGMICWRYRF-YDZHTSKRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 510.61, ALogP 4.57, HBA 4, HBD 2, PSA 112.32, QED 0.47
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N=C=S)cc2)n1
InChIKey: GCTHORYVLNGOSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): O=C(O)CCCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: FZXZCTPXFSWULS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Functional Activity (Agonism) on Human S1P1 Receptors (Method B): The CHO-K1-Human S1P1-c-AMP assay was performed at Euroscreenfast, Brussels (Euroscreen, Human S1P1 coupling Gi/0, (Edg1) receptor, catalog no: FAST-0197C, December 2009).Recombinant CHO-K1 cells expressing human S1P1, grown to mid-log Phase in culture media without antibiotics, detached, centrifuged and re-suspended. For agonist testing cells are mixed with compound and Forskolin and incubated at room temperature. Cells are lyses and cAMP concentration are estimated, according to the manufacturer specification, With the HTRF kit from CIS-BIO International (cat no 62AM2PEB).Agonistic effects of compounds are expressed as a percentage of the activity of the reference compound at its EC100 concentration, EC50 is calculated and results are reported as pEC50. Compounds were tested at a 10 points half log concentration range duplicated in 1 experiment.
Measurement: EC50 < 3162 nM (pChEMBL 5.5)
Descriptors: MW 450.36, ALogP 5.16, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2)CC1
InChIKey: SRVMCTQCWVQBNL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: In Vitro Kinase Assay: MNK1 and MNK2 inhibitor activity was determined using recombinant kinase domains expressed in E. coli. MNK1 and MNK2 were expressed as GST fusion proteins and the GST tag was removed using PreScission protease. After concentration to 10-15 mg/ml the proteins were flash frozen in liquid nitrogen and stored at −80° C. MNK1 and MNK2 were activated using recombinant ERK2 which was activated using a constitutively active mutant of MEK1, both ERK2 and MEK1 were expressed in E. coli as N-terminally his tagged proteins. Recombinant ERK2 was activated by incubating 11.3 μM of the kinase with 1 μM MEK1 and 100 μM ATP. This reaction mixture was then used immediately for the activation of the MNKs. The activation of the MNK1 was performed by incubating 5.0 μM of MNK1 with 0.3 μM of activated ERK2 and 500 μM ATP at 30° C. for 6 hours. The activation of MNK2 was performed by incubating 50 μM of MNK2 with 3.0 μM of activated ERK2 and 500 μM ATP at 30° C. for 2 hours. The activated MNKs were stored at −20° C. until required for assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.5, ALogP 3.93, HBA 5, HBD 0, PSA 64.64, QED 0.5
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(N(C)C)cc1
InChIKey: USBVMSPWPIHEDS-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 2.42, HBA 7, HBD 1, PSA 87.64, QED 0.54
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: JERNDHHBRFFTNX-KSSFIOAISA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Human CHIT1 Activity Assay: An enzymatic assay with recombinant human CHIT1 was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-methylumbelliferyl β-D-N,N′,N″-triacetylchitotriose was used as a substrate for the enzyme. Upon hydrolysis by CHIT1, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of CHIT1 recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Solution (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 403.96, ALogP 2.26, HBA 6, HBD 2, PSA 77.31, QED 0.81
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: XKCCGMYJZWDKCH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.63, ALogP 3.81, HBA 8, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC)c2)o1
InChIKey: UMZLRSIZOHTFQA-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.52, ALogP 3.19, HBA 6, HBD 3, PSA 121.11, QED 0.13
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCCC(F)(F)F
InChIKey: RNCVBSIKEFZPOC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using testosterone as substrate preincubated for 30 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.83, QED 0.57
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GWCFXTLKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC)cc12
InChIKey: WPSIPVCJWLGMEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes by Cheng-Prusoff equation analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 241.29, ALogP 3.06, HBA 3, HBD 1, PSA 42.84, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=C=S)n1
InChIKey: BBQBCOLDUARXMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2CO)CC1C1CC1
InChIKey: XAYHCMPDJDXXQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.44, ALogP 3.33, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)cc1
InChIKey: OWANPHKGQQZYJY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine in HEK293T cells transfected with Wnt3A-expressing vector assessed as suppression of Wnt/beta-catenin signaling after 22 hrs by Super-top flash reporter gene assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 564.64, ALogP 5.31, HBA 9, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: SOMJBVUPBFKYMO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 45 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 2.23, HBA 6, HBD 3, PSA 121.87, QED 0.36
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-HDJSIYSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): c1cc(C2CCC2)c2c(n1)N1CCNC[C@H]1CC2
InChIKey: QRFXLVHUVBURRJ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant 5-HT2B receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 243.35, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6.87 nM (pChEMBL 8.15999984741211)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(OC(C)C)c3)cc(C(C)C)c12
InChIKey: KBKZECSBWVJORL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [32P]S1P from recombinant human S1PR5 expressed in cell membranes pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.93, ALogP 4.38, HBA 7, HBD 3, PSA 105.99, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SRGFSIFPQIEAHY-ZSDYFUAVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [Na125I]-synthetic URP from human UT receptor expressed in HEK293 cell membranes incubated for 2 hrs by gamma-counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1143.14
Compound (SMILES): Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.57, ALogP 2.61, HBA 10, HBD 1, PSA 106.29, QED 0.39
Compound (SMILES): N#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O
InChIKey: LZECOFRPCLZCOI-MDWZMJQESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERB-B2 (unknown origin)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 288.31, ALogP 2.62, HBA 3, HBD 2, PSA 95.56, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): CCCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccc(F)cc4)c3=O)cc2)ccn1
InChIKey: HFSWCNDZVPIIOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 291.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 537.55, ALogP 5.1, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCOCc3ccccc3)c2)n1
InChIKey: DXXYYRWQONRABV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL T315I mutant in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 603.12, ALogP 5.97, HBA 9, HBD 2, PSA 101.08, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VILSSUAARNTCPC-SYJCBOMESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 851.97, ALogP -1.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CC(Cc1ccnc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: AQWYNSIVMCPWIR-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.35, ALogP 3.29, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCC(N)CC3)nc12
InChIKey: XGFAWOAQXUCOCE-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (M1 to A326 residues)/CyclinD1 (Q4 to I295 residues) expressed in Sf9 insect cells
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): Cc1ccn(C(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)c(Cl)c2)n1
InChIKey: WLSCYTZXIQSDLZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at OXR receptor (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.89, ALogP 4.91, HBA 4, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): Oc1ccccc1C1=NC(Cc2c[nH]cn2)CS1
InChIKey: AGJYNAQBTFSPHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 259.33, ALogP 2.22, HBA 4, HBD 2, PSA 61.27, QED 0.89
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in HEK293 cells assessed as reduction in benzo(a)pyrene-induced toxicity by measuring B[a]P EC50 at 2 times IC50 by MTT assay (Rvb = 0.8 +/- 0.14 uM)
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
InChIKey: ZZOIXVRJVONVLW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild-type human partial length FLT3 (V592 to Y969 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 531.61, ALogP 1.82, HBA 14, HBD 2, PSA 140.8, QED 0.3
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: QFJZLEQGGSAPMB-NRFANRHFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Mus musculus
UniProt: P70172
Assay: Inhibition of mouse IBAT expressed in COS cells assessed as reduction in [3H]taurocholic acid uptake
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.42, ALogP 4.88, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FAZKACLBWZFQSM-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing G12-polycistronic BRET biosensor assessed as induction of G12 activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1187.15
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccccn2)CC1
InChIKey: ARQDTTRYUMUINH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
InChIKey: OUMBMSSXXWAJDS-HNNXBMFYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP 0.84, HBA 7, HBD 6, PSA 204.15, QED 0.23
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(CCN(C)C)c1
InChIKey: MFUWRMRKXKCSPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 257.38, ALogP 2.81, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)c1
InChIKey: UQPHCFHWXAYPSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 530.65, ALogP 3.27, HBA 8, HBD 2, PSA 141.22, QED 0.35
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C4CC4)cc3)cc2[nH]1)C(C)C
InChIKey: GRNFGKVKDDYCAJ-UEECLIOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2b assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 872.08, ALogP 8.49, HBA 9, HBD 4, PSA 177.88, QED 0.1