lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCNCC3)cn2)ncc1F
InChIKey: AMPDZRFNHCTPTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.58, ALogP 3.95, HBA 9, HBD 3, PSA 90.89, QED 0.52
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cn2)n1
InChIKey: WRTKUBDGKZTJTN-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 435.46, ALogP 3.25, HBA 8, HBD 0, PSA 102.83, QED 0.44
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OCc3ccccc3)C[C@H]12
InChIKey: FWBKOXGBMUBDHS-CSTWGOEFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 536.01, ALogP 3.01, HBA 10, HBD 3, PSA 122.39, QED 0.26
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2ccccn12
InChIKey: QJXIDTTUEDFZFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 286.72, ALogP 2.93, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN[C@@H]2N3)cc1
InChIKey: ZIGIADNCAWZUAB-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BChE using S-butyrylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured after 25 mins by spectrophotometric method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.45, ALogP 4.42, HBA 4, HBD 3, PSA 62.39, QED 0.77
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12
InChIKey: ZTEDNASHAWNBKQ-NCELDCMTSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 421.52, ALogP 4.26, HBA 7, HBD 1, PSA 71.09, QED 0.39
Compound (SMILES): CSc1ccc(-n2ncc(C(=O)N[C@@H](Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)NC3(C#N)CC3)n2)cc1
InChIKey: DSJDGNJTCOSJES-SFHVURJKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 564.98, ALogP 4.05, HBA 8, HBD 2, PSA 121.93, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)on2)c1
InChIKey: OTNWPJUPTWXBRM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.44, ALogP 4.28, HBA 5, HBD 2, PSA 80.05, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(-c2sccc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: TYWKEAGMNBCENW-IXXGIDSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 696.75, ALogP 5.25, HBA 11, HBD 5, PSA 154.65, QED 0.1
Compound (SMILES): O=C(O)c1ccc2nc(N3CC[C@@H](OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)sc2c1
InChIKey: KLUBVOZTWKPXPP-OAHLLOKOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.43, ALogP 6.63, HBA 7, HBD 1, PSA 88.69, QED 0.29
Compound (SMILES): Fc1cncc(-n2ncc3cc(F)ccc32)c1
InChIKey: VODVMLPDFDPARC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 231.21, ALogP 2.7, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): O=C(CCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO
InChIKey: LVXNAXQRQSQHDO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in presence of ATP
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 286.3, ALogP 1.11, HBA 6, HBD 3, PSA 108.72, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ncnc12
InChIKey: UQYDLTVGUNGXDW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.3, ALogP 2.84, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
InChIKey: QPBWRFLJCZNADY-UGFHNGPFSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 409.37, ALogP 2.42, HBA 7, HBD 3, PSA 126.19, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)CCC[C@H](N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: ATCZCKOSFHSQCK-YIZWONDUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at EYFP-fused human MC3R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1011.18
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC(F)(F)F)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: SHMVUUPUSVWHFH-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 638.7, ALogP 5.14, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccccn2)c1
InChIKey: CLJDPXABNNKLQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSC2=C(SC[C@@H](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(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)NC2=O
InChIKey: ZOZLCFOXXNTLOT-WVEXBLHFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 2656.12
Compound (SMILES): O=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1Cl
InChIKey: LPHPZAATVUKKAC-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 431.29, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1cc(C2CC(c3ccc(Nc4nc(N5CCCCC5)nc(N5CCCCC5)n4)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIKey: DUXASHYYDGYHKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 614.75, ALogP 5.32, HBA 11, HBD 1, PSA 117.54, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MJXDRBVFYGXJGE-MFFNYUHFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1010.21
Compound (SMILES): O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: CMOAVMXESDVBSR-SJOSXICLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.42, ALogP 1.53, HBA 5, HBD 1, PSA 65.37, QED 0.43
Compound (SMILES): C=CCN1CC2=C(C1=O)C(c1ccc(C)cc1)c1c(n(CC)c(=O)[nH]c1=O)N2
InChIKey: SGYUNIXZZZQROD-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.43, ALogP 1.7, HBA 5, HBD 2, PSA 87.2, QED 0.79
Compound (SMILES): COc1c(F)cccc1-c1ccc(CC(=O)N(C)c2nc(C)c(S(N)(=O)=O)s2)cc1
InChIKey: BKQQBLBVQOKEPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.53, ALogP 3.12, HBA 6, HBD 1, PSA 102.59, QED 0.62
Compound (SMILES): C[n+]1c(/C=C/c2cccnc2)ccc2ccccc21.[I-]
InChIKey: HEVRCYHCDNMHMI-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.32, ALogP 3.23, HBA 1, HBD 0, PSA 16.77, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: NAJRQYDHGPOOTE-ZPKKHLQPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.43, ALogP -0.79, HBA 9, HBD 5, PSA 167.03, QED 0.38
Compound (SMILES): COC(=O)C1=C(Nc2ccccc2Cl)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ASLGQVPNOSGBQR-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) pretreated for 30 mins followed by substrate addition measured after 5 hrs in presence of 1 mM ATP
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 395.8, ALogP 3.65, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YMCLJESYNLOGEG-IRLNSCPWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1695.06
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncnc4)cc23)CC[C@]1(C)N
InChIKey: KTNYQFCEHIXUFJ-UZLBHIALSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.47, ALogP 2.21, HBA 7, HBD 3, PSA 124.22, QED 0.64
Compound (SMILES): NC(=O)Cn1ncc2nccc(Nc3ccnc(-c4cc(F)ccc4F)c3)c21
InChIKey: TXIVBLWKCYZWRM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.36, ALogP 3, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): C=C[C@H]1CN(Cc2ccco2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CIKWFUGBCPLYSI-KPOBHBOGSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from Legionella pneumophila Mip after 30 mins by fluorescence polarization assay
Measurement: Ki = 6587 nM (pChEMBL 5.179999828338623)
Descriptors: MW 469.39, ALogP 4.34, HBA 4, HBD 0, PSA 70.83, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NNMRHUJKYQIREP-MYHBJLNCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from CXCR4 in human CCRF-CEM cells after 1 hr by gamma counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1010.22
Compound (SMILES): Cc1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cn1
InChIKey: UFPYQYMXCHYQIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.5, ALogP 3.59, HBA 7, HBD 2, PSA 106.68, QED 0.54
Compound (SMILES): Cc1ccccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: UTUKFPDKSBWBCQ-HOCLYGCPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.38, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)cc1
InChIKey: FWRPDUCERGBNSB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 320.37, ALogP 2.17, HBA 5, HBD 1, PSA 67.87, QED 0.94
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccccc1)CCCC3
InChIKey: RIJBNBPYPWHIOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.52, ALogP 5.04, HBA 5, HBD 1, PSA 74.44, QED 0.59
Compound (SMILES): O=C(CSC(=S)NN1CCCCC1)NCc1ccc2c(c1)OCO2
InChIKey: BBTCKEXHWZTMNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte carbonic anhydrase-2
Measurement: IC50 = 0.651 nM (pChEMBL 9.1899995803833)
Descriptors: MW 367.5, ALogP 2.04, HBA 6, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): N#Cc1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: AIVYYUDVPPCQIY-RLEPZMFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 454.53, ALogP 3.09, HBA 6, HBD 2, PSA 93.79, QED 0.69
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@H](C)Cn1ccc(-c2ccc(F)cn2)n1
InChIKey: UCTMYARPCLQYDJ-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.49, ALogP 3.52, HBA 7, HBD 0, PSA 81.73, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CC(O)C4)cc3)ccc21)C(=O)NO
InChIKey: IPVHIQSIAMBDNG-XRJVTAMDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.52, ALogP 1.09, HBA 6, HBD 5, PSA 105.06, QED 0.26
Compound (SMILES): CCOP(=O)(OCC)C(CS)CCc1ccccc1
InChIKey: QYELYSWQAQKLKW-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.38, ALogP 4.18, HBA 4, HBD 1, PSA 35.53, QED 0.55
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OC2CCN(C)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: NHCVIZRMAINXCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 444.56, ALogP 2.77, HBA 6, HBD 2, PSA 96.43, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCc1c(O)c(OC)cc(O)c1OC
InChIKey: STGDPYFIKOIHRA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 352.52, ALogP 5.97, HBA 4, HBD 2, PSA 58.92, QED 0.32
Compound (SMILES): Cn1cc(C2=C(c3c(Cl)ccc4ccc(CN5CCC5)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: COCXXLGXRJTCQZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.95, ALogP 4.76, HBA 4, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3nnc(C(C)(C)C)o3)n2)nc1C1(c2ccccc2)CC1
InChIKey: SVVZLGTVPFWKPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.49, ALogP 3.28, HBA 9, HBD 1, PSA 121.43, QED 0.54
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1
InChIKey: OFDHKZMZEXORRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 455.65, ALogP 4.72, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): CCNC(=O)N1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YVMPBMRPKVDOKJ-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 527.6, ALogP 1.94, HBA 7, HBD 4, PSA 149.96, QED 0.26
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIKey: PMXSQTYWBDXQET-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Biochemical HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 μL of 1.11× enzyme and 1.11× substrate in 1× assay buffer (Invitrogen kinase buffer # PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 μL of 10×ATP in 1× assay buffer was added to initiate the kinase reaction and the plates were shaken and then incubated at ambient temperature for 120 minutes. At the end of the incubation, 20 μL of 2× stop buffer (streptavidin-Dylight 650 (Thermo #84547B/100 mL), Eu-tagged pY20 antibody (Perkin Elmer #AD0067), EDTA, HEPES, and Triton) was added to quench the reaction. Plates were shaken and centrifuged and then incubated 60 minutes at ambient temperature and then read on a Perkin Elmer Envision (λex=337 nm, λem=665 and 615 nm, TRF delay time=20 μs). HTRF signal=10,000*665 nm reading/615 nm reading.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.79, ALogP 2.48, HBA 6, HBD 2, PSA 105.96, QED 0.88
Compound (SMILES): CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C(C)=C/C(C)(C)C
InChIKey: KPRFHISDQHTCOC-MTXMZVTLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 512.64, ALogP 0.96, HBA 8, HBD 5, PSA 154.42, QED 0.23
Compound (SMILES): COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: NMSFCJKPKSFPHS-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FSAPXEJFAWOTKO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.45, ALogP 4.53, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): N#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1Cl
InChIKey: KZMLSFIKJMMRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.83, ALogP 3.67, HBA 4, HBD 2, PSA 74.73, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC
InChIKey: CLWNVFWDZORQDH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 10.12 nM (pChEMBL 8)
Descriptors: MW 507.76, ALogP 5.9, HBA 4, HBD 2, PSA 57.5, QED 0.33
Compound (SMILES): COc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: QNLZXVNVBXFIOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: In Vitro PX Assay: 293 cells stably transfected with Nav 1.5 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system according the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Cells were held at a holding potential of â¿¿50 mV to inactivate sodium channels. To elicit sodium currents the voltage was changed to â¿¿120 mV to recover a portion of the channels, followed by delivery of test pulses of 20 msec duration to 0 mV, at 0.1 Hz. A single concentration of test compound was applied to cells for a duration of 5 minutes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.52, ALogP 6.26, HBA 7, HBD 1, PSA 118.11, QED 0.27
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCNC(=O)C3)c2n1
InChIKey: LKXSICYXJDCMQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.07, ALogP 2.5, HBA 4, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): Cn1cccc1C(=O)N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1
InChIKey: OCRQOIFWOQMOSR-INIZCTEOSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q08642
Assay: Inhibition of full length mouse GST-tagged PAD2 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 366.43, ALogP 1.12, HBA 6, HBD 2, PSA 93.84, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: QQMXOLLMNWUELB-QBCKSJLUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 796.91, ALogP 2.07, HBA 12, HBD 11, PSA 286.1, QED 0.02
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccccn1
InChIKey: URBDEESKRCZDQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 577.5, ALogP 5.34, HBA 4, HBD 1, PSA 113.37, QED 0.25
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: BUFPKICHFJPEEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 394.52, ALogP 4.37, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCC3C)cc2)nc2ccc(Cl)cc2c1O
InChIKey: ULGZDMBMOUGUKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 423.94, ALogP 4.86, HBA 4, HBD 2, PSA 65.46, QED 0.61
Compound (SMILES): C#CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: QJIZLEFWPKILNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.46, ALogP 3.21, HBA 4, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): C=CC(=O)NCc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: UZKBSKDQSWFMCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.55, ALogP 5.55, HBA 5, HBD 3, PSA 82.7, QED 0.24
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccc(C(=O)O)cc43)c3ccccc3)cc2)CC1
InChIKey: NOMBUNHXDWBICV-DQSJHHFOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using Ets-1 as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 525.61, ALogP 3.53, HBA 6, HBD 3, PSA 105.22, QED 0.41
Compound (SMILES): CCNS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: IDDIQHDUGCPLIH-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.42, ALogP 1.11, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: OTBYFRPYPGESEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.65, ALogP 3.81, HBA 10, HBD 1, PSA 100.88, QED 0.38
Compound (SMILES): COc1ccccc1N1CCC2(CN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1
InChIKey: WTHYXVSYKDCUKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 449.62, ALogP 4.19, HBA 7, HBD 0, PSA 46.42, QED 0.38
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CC4CC(C2)C(O)C(C4)C3)cc1F
InChIKey: LJAMVDAQMFBQJF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.01, ALogP 4.34, HBA 6, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KAHZAJKBSOYTTD-DMQBUCSQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1477.81
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: BLOHFKPUNFANKF-SXOMAYOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.67, ALogP 3.6, HBA 5, HBD 3, PSA 52.22, QED 0.51
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)cccc21
InChIKey: YAMFESZCVYPDTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 13.99 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.47, ALogP 2.58, HBA 5, HBD 1, PSA 73.1, QED 0.81
Compound (SMILES): Nc1nccn2c(C34CC(C(=O)O)(C3)C4)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: JXAWBJQIPMEGIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.46, ALogP 4.15, HBA 7, HBD 3, PSA 135.5, QED 0.37
Compound (SMILES): C#CCSc1nc(Cl)c(C#N)c(-c2ccc(C(C)C)cc2)n1
InChIKey: PLASTMGAPGYVIX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 26485 nM (pChEMBL 4.579999923706055)
Descriptors: MW 327.84, ALogP 4.52, HBA 4, HBD 0, PSA 49.57, QED 0.36
Compound (SMILES): CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc21
InChIKey: FWSAWLIRIYMUOD-SECBINFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.27, ALogP 1.92, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1ncc(O)c2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: HSCRCEFYDVLJFT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 525.95, ALogP 5.86, HBA 7, HBD 2, PSA 114.55, QED 0.28
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Br)ccc3n2)CCN1
InChIKey: GQNHBRLFENQKOJ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.35, ALogP 3.17, HBA 6, HBD 3, PSA 98.83, QED 0.56
Compound (SMILES): CCCCn1cc(C(=O)c2ccccc2OC)c2ccccc21
InChIKey: VXEFELOAOCLJFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT-20 cells co expressing GIRK by FLIPR assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 307.39, ALogP 4.68, HBA 3, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: CZRQUFVVEFLKJS-DRODSASKSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1100.42
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)NCCOCCOCCOCCO)cc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: LXMPXTRZHVACLM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 743.85, ALogP 6.01, HBA 10, HBD 2, PSA 113.3, QED 0.09
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: DNNWKNJHBAJUOL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.07, ALogP 6.88, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2cc(F)cc(F)c2)cc1
InChIKey: ILPHHBNVUQDYOW-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 587.99, ALogP 8.09, HBA 4, HBD 2, PSA 80.14, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2ccccc2/C=N/c2cccc(S(N)(=O)=O)c2)c1
InChIKey: DMCHSWGFRVWAFI-RNIAWFEPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 861.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCCC3)cn2)n1
InChIKey: NASHAYHCDKSVRA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.6, ALogP 5.39, HBA 8, HBD 2, PSA 78.86, QED 0.54
Compound (SMILES): Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12
InChIKey: TYTGOXSAAQWLPJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 437.95, ALogP 1.89, HBA 7, HBD 2, PSA 100.79, QED 0.74
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCCc4ccccc4)c3)S/C2=N\c2ccc(F)cc2)cc1
InChIKey: HBFAFJKHLUXHEB-OSPJATLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 552.63, ALogP 6.95, HBA 5, HBD 1, PSA 79.2, QED 0.23
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOCC4)c23)CC1
InChIKey: JPINYIWLTLYJCV-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.48, ALogP 3.14, HBA 5, HBD 2, PSA 66.07, QED 0.89
Compound (SMILES): Cc1cccc(CCS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: JJPNMXNPBPCTHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase L100I mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): O=C(O[C@@H](CO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MEDCQBUTCWNKGW-LQKXBSAESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 399.34, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)CN1.O=C(O)C(F)(F)F
InChIKey: IMJXMNMVKGTMTI-ITHQHCIYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 426.5, ALogP 2.28, HBA 5, HBD 3, PSA 79.82, QED 0.59
Compound (SMILES): Cc1cc(Cl)c2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: XHWWVXZEALFXQA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyresorufin O-deethylation as substrate after 5 mins in presence of NADP+ by spectrofluorimetric analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 271.7, ALogP 3.01, HBA 3, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
InChIKey: XAITXWKIZVTOCT-VXKWHMMOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human HL60 cells using Z-nLPnLDaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.35
Compound (SMILES): COc1ccc(C[C@H]2C[C@H]2CO)cc1OC
InChIKey: KNGUIYRTJMUWSR-QWRGUYRKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 16.31 nM (pChEMBL 7.789999961853027)
Descriptors: MW 222.28, ALogP 1.87, HBA 3, HBD 1, PSA 38.69, QED 0.83