lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)c(F)c(F)c2F)c1
InChIKey: QBZKHLSOLPLXGI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.42, ALogP 3.67, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CGXNRRHBQWLRSO-HVVJQNAGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 702.9, ALogP 2.56, HBA 8, HBD 4, PSA 146.43, QED 0.22
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(C3CCNCC3)cc2)sc2nc(Cl)ccc12
InChIKey: FMSYICBTEUANRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.96, ALogP 3.97, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): COc1ccc(OC)c(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)c1
InChIKey: ABHDYLBMXLXCKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus using FAM-labelled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.28, ALogP 5.19, HBA 6, HBD 3, PSA 97.4, QED 0.49
Compound (SMILES): NCc1ncc(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CKVWWNJLLDICRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 2.8, HBA 6, HBD 2, PSA 110.35, QED 0.71
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CCOCC3)cc21
InChIKey: CLYLOFYPUGPSDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant V5-tagged ASK1 (unknown origin) expressed in HEK293 cells assessed as reduction in ASK1 autophosphorylation at T838 residue after 1 hr by MSD assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 420.47, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: KBFIJYGDFKHDRM-QBYKQQEBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 562.74, ALogP 3.46, HBA 6, HBD 3, PSA 115.97, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: KMYJUKQUMDPSJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.26, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): OC(CN1CCOCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: MQIMMVBJAICTOC-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase activity in presence of 10 mM ATP by spectrophotometry method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 379.29, ALogP 3.79, HBA 4, HBD 1, PSA 37.63, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCC3OCCCC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CMXOSJDZBJPPJP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.42, ALogP 1.16, HBA 7, HBD 1, PSA 97.52, QED 0.72
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: OYKFNVVXTZPSDB-JLHXZSQLSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 854.63, ALogP 5.1, HBA 9, HBD 7, PSA 233.18, QED 0.07
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(CCCCCC(=O)NO)C4)cc(C)c1O
InChIKey: WATYLGJWXFZTFF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.57, ALogP 3.4, HBA 7, HBD 4, PSA 118.55, QED 0.25
Compound (SMILES): C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: UITCIGKVGOPGJM-NKEDHYFDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmic domain expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.5, ALogP 4.04, HBA 6, HBD 2, PSA 116.47, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1
InChIKey: LLMKBTGLZJIAMY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant full-length human CDK6/cyclinD3 using histone H1 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 547.73, ALogP 6.37, HBA 8, HBD 2, PSA 104.51, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)c1cccc2ccccc12
InChIKey: JGQVPAZGBDAPMS-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.67, ALogP 5.22, HBA 5, HBD 3, PSA 113.6, QED 0.2
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2c(o1)CCCC2
InChIKey: BCFWSQVNSHUZSU-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 418.54, ALogP 3.69, HBA 6, HBD 1, PSA 61.61, QED 0.62
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DCQIHMIPKMTNTF-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.5, ALogP -0.3, HBA 8, HBD 6, PSA 228.64, QED 0.21
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
InChIKey: MDGIEDNDSFMSLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000354a HTR2B
Measurement: Ki = 496.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.36, ALogP 2.23, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccccc2-c2ccc(-c3ccccc3)cc2)C1
InChIKey: HUJFQLHFKOTVSD-GSTCZNPNSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK cells assessed as reduction in [3H]GABA uptake by measuring remaining [3H]GABA uptake levels preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.49, ALogP 4.01, HBA 4, HBD 3, PSA 73.72, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Br)cc1
InChIKey: BJXDSGPRGYPHOQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 624.95, ALogP 6.57, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): O=C(c1cccnc1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: UHTCFJKEPZIKTE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 362.43, ALogP 2.89, HBA 4, HBD 0, PSA 65.87, QED 0.84
Compound (SMILES): CC(C)(C)Nc1c(-c2c(O)ccc3ccccc23)nc2ccccn12
InChIKey: QABLDFZIZKEHJZ-UHFFFAOYSA-N
Target: Sal-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJQ4
Assay: TBD: TBD
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 331.42, ALogP 5.07, HBA 4, HBD 2, PSA 49.56, QED 0.54
Compound (SMILES): N#Cc1ccc(F)c(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: SXVBNJWPYGQMTB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using AAMCA as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.48, ALogP 5.74, HBA 3, HBD 0, PSA 53.33, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: UHRZIVFNXTZUIQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.58, ALogP 4.88, HBA 6, HBD 4, PSA 126.21, QED 0.25
Compound (SMILES): O=C(c1cnco1)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2)CC1
InChIKey: VVLNGWCYAMNGSA-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.39, ALogP 2.49, HBA 5, HBD 0, PSA 79.01, QED 0.85
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of C-terminal nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition by NanoBRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: GMVIJCNJXXMNBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)N(C)C(C)c3ccccc3)CC2)n1
InChIKey: FRFZTKDETHKTJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 4.58, HBA 2, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): CC(=O)N1CCn2c1nc(C)c2-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: IWADYAGRRVKERL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 3.42, HBA 6, HBD 0, PSA 77.2, QED 0.51
Compound (SMILES): O=c1c2c(Cl)ccn2nc([C@@H]2C[C@H](F)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: YKETZZCLYKIFPU-WFASDCNBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 450.87, ALogP 3.09, HBA 8, HBD 1, PSA 97, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC2(c3ccccc3)COCCO2)CC1
InChIKey: FUAVCRFBSAKQCJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: MMAJAMZQNABSJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: CRAVEDSQGZTXKM-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 2858.51
Compound (SMILES): Cc1cccc2c1[nH]c1nc(N/N=C\c3c4ccccc4cc4ccccc34)nnc12
InChIKey: BDUKBHXDUOFMQX-WGARJPEWSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cell membranes assessed as inhibition of orexin A-induced Ca2+ elevation after 30 mins in presence of orexin A by FLIPR calcium 4 assay
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 402.46, ALogP 5.57, HBA 5, HBD 2, PSA 78.85, QED 0.23
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: ISLVVWCDXMALMX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 540.35
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)c4ccn(C)n4)c3c2)c(F)n1
InChIKey: BNPUWPZHENSNKH-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.48, ALogP 3.59, HBA 7, HBD 2, PSA 107.95, QED 0.43
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3cccc(F)c3c(=O)[nH]2)cc1
InChIKey: LANJYZWTSUUASB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to 1166 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 60 mins in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 298.32, ALogP 2.96, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): C[C@@H](O[C@H]1CC[C@]2(CCC(F)(F)CO2)CC1)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1
InChIKey: XIBNSMMYNOUPLR-VWLHBSKXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.52, ALogP 4.76, HBA 7, HBD 0, PSA 91.52, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3O)nc2N1C1CCCC1
InChIKey: JYYQJHRWOKIHGC-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.6, ALogP 4.1, HBA 7, HBD 3, PSA 110.69, QED 0.54
Compound (SMILES): Cc1cccc(Nc2cc(C(F)(F)F)nc(SCC(=O)O)n2)c1C
InChIKey: WZOZBMNOZRXHLN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.36, ALogP 4.03, HBA 5, HBD 2, PSA 75.11, QED 0.62
Compound (SMILES): Nc1ncnc2c1cc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: VQQUWDVOCJKUMP-YCSZXMBFSA-M
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Inhibition of 8Fluo-cAMP binding to DEP domain deficient mouse EPAC2 (280 to 988 residues) measured after 5 mins by fluorescence polarization assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.12, ALogP 0.55, HBA 9, HBD 3, PSA 141.95, QED 0.58
Compound (SMILES): O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HRZDHPOVJRTXDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Allosteric agonist activity at N-terminal GFP-tagged rat CB1R expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 min by TR-FRET assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.38, ALogP 4.78, HBA 3, HBD 1, PSA 71.82, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NO)cc2)cc1
InChIKey: PPCNXZVBGIANOM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 671.71, ALogP 6.69, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: LELBFTMXCIIKKX-MYLQJJOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 398.5, ALogP 3.83, HBA 5, HBD 1, PSA 63.79, QED 0.47
Compound (SMILES): COC(C)(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: AKELOESQUAWOOK-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.96, ALogP 2.98, HBA 6, HBD 2, PSA 83.3, QED 0.7
Compound (SMILES): Clc1ccc(C#Cc2nc(NCCc3ccccc3)c3nc[nH]c3n2)s1
InChIKey: ZJBSNCPQNNTTRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 379.88, ALogP 4.12, HBA 5, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): CC(Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: BJRSWSMLWOGTOZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat liver S9 fraction using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate preincubated for 45 mins in absence of NADPH followed by substrate addition and measured after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.43, ALogP 4.31, HBA 7, HBD 0, PSA 79.13, QED 0.42
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: BZQNVNRSYZCYFC-ZSQFBXSQSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 643.69, ALogP 2.43, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-JKSUJKDBSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full-length C-terminal his-tagged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): CC(=O)COc1cccc2cc(-c3ccc(Br)cc3)c(=O)oc12
InChIKey: MMXORHLSRIBHAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 373.2, ALogP 4.19, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2C(=O)OC)o1
InChIKey: QZNUPBNMSWWTAF-MRXNPFEDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.5, ALogP 2.58, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JVCLXDNXAUQCLR-ASNOGBRRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1823.01
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2F)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: LQBSFUBGTMSCSY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant His-tagged c-Kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 peptide as substrate after 1 hr in presence of 300 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): S=C1Sc2ccccc2C2=NCCN12
InChIKey: RBWKPQSLRCNQCK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 220.32, ALogP 2.14, HBA 3, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): NC1=N[C@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-GSVOUGTGSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(OC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KVZDTTJONYGOOD-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 569.6, ALogP 7.39, HBA 4, HBD 1, PSA 59, QED 0.27
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCCCC5)c4n3)nnc21
InChIKey: UVGKRGCBYGNVGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phosphorylation at Ser-112 residue incubated for 4 hrs by ELISA
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.5, ALogP 3.91, HBA 8, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: NOJLLMGJALVLSM-NVKOMBKQSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 950.07, ALogP -2.99, HBA 13, HBD 14, PSA 383.73, QED 0.02
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccc(Cl)cc43)cc2)cc1
InChIKey: YIAGJBQUZMZVAD-FSRJSHLRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 578.03, ALogP 5.44, HBA 5, HBD 3, PSA 133.96, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK7 (Glu23 to His252 residues) expressed in mouse NS0 cells using 5-FAM-E-A-L-Y-L-V-S-G-C(5-TAMRA) as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.25
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CCCCC1CCSS1
InChIKey: JHALKKQEOZXQLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 651.23, ALogP 9.27, HBA 8, HBD 2, PSA 96.27, QED 0.11
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1OC
InChIKey: PCZWTWBBTBZKBM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.38, ALogP 2.15, HBA 8, HBD 1, PSA 96.67, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: XCFBYGHTZLADMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 509.5, ALogP 2.09, HBA 7, HBD 3, PSA 173.17, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCCCC3)n2)cc1
InChIKey: BHDYGFBXVITGOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5886.8 nM (pChEMBL 5.230000019073486)
Descriptors: MW 547.62, ALogP 1.54, HBA 10, HBD 5, PSA 215.39, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c(C(=O)O)c1
InChIKey: QOEMLNKQEKLJQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 444.44, ALogP 3.48, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@](O)(CN)C2)c(Cl)c1
InChIKey: WLVZWRUVPREQAW-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium were monitored using a calcium specific fluorescent dye Fluo-4 (MDS Analytical Technologies). BHK/AC9 cells transduced with BacMam virus expressing the human TRPV4 gene at a MOI of 78 were plated in a 384 well poly-D lysine coated plate (15,000 cells/well in 50 μL culture medium containing DMEM/F12 with 15 mM HEPES, 10% FBS, 1% Penicillin-Streptomycin and 1% L-glutamine). Cells were incubated for 24 hours at 37° C. and 5% CO2. Culture medium was then aspirated using a Tecan plate-washer and replaced with 20 μL/well of dye loading buffer: HBSS, 500 μM Brilliant Black (MDS Analytical Technologies), and 2 μM Fluo-4 AM. Dye loaded plates were then incubated in the dark at room temperature for 11.5 hours. 10 μL of test compounds diluted in HBSS (with 1.5 mM Calcium Chloride, 1.5 mM Magnesium Chloride and 10 mM HEPES, pH 7.4)+0.01% Chaps was added to each individual well of the plate, incubated for 10 min at room temperature in the dark and then 10 μL of agonist (N((S)-1-(((R)-1-((2-cyanophenyl)sulfonyl)-3-oxoazepan-4-yl)amino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide, (Thorneloe et al, Sci. Transl. Med. (2012), 4, 159ra148) (hereinafter: Agonist Compound) was added to have a final concentration equals to the agonist EC80. Calcium signals were measured using FLIPRTETRA (MDS Analytical Technologies) or FLIPR384 (MDS Analytical Technologies) and the inhibition of Agonist Compound-induced calcium signal by the test compound was determined.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.38, ALogP 0.8, HBA 8, HBD 2, PSA 154.45, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: HJOPZBCZBRUBTD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 632.04, ALogP 6.97, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: FTKVMQSYQHWAOE-XUJYPJAKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 746.65, ALogP 0.67, HBA 6, HBD 7, PSA 212.6, QED 0.06
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21
InChIKey: DNBUFJYOCPLTQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 3.87, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: KISMBELUPLJYMH-LRVUVFPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.58, ALogP 3.94, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: XEMCUUOBNNOBLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 360.44, ALogP 1.46, HBA 4, HBD 2, PSA 100.7, QED 0.87
Compound (SMILES): CC(C)Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: UDQFLASTRAMKLW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 542.57, ALogP 4.55, HBA 8, HBD 2, PSA 116.07, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)nc2n(CC)c1=O
InChIKey: XLLICFZBPTYQNU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.08, ALogP 3.15, HBA 8, HBD 1, PSA 113.3, QED 0.37
Compound (SMILES): CC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13
InChIKey: FYMGGEYPNDYSSU-HFJPGXAFSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15390
Assay: Inhibition of recombinant rat Nav1.4 expressed in CHO cells by whole cell voltage clamp electrophysiology recording
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.3, ALogP -2.96, HBA 6, HBD 7, PSA 153.79, QED 0.21
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H](CO)[C@@H](C)O)c(C(N)=O)cnn3c2)cn1
InChIKey: SQANAFANUDMBOB-QMTHXVAHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.4, ALogP 0.66, HBA 8, HBD 4, PSA 135, QED 0.48
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C(C)C
InChIKey: DTJVAIISWATYCI-JMJMSVOMSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 796.85, ALogP 5.27, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: XVTGILJSRKUSHT-KFWGXXPESA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 558.59, ALogP 2.54, HBA 8, HBD 5, PSA 195.46, QED 0.06
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: TYKRKURWQMJOHX-RIMOTITASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 881, ALogP 7.34, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCc1cccc(C(=O)Nc2ccccc2N)c1
InChIKey: HUTZGAHEIGKNPE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.7, ALogP 5.67, HBA 7, HBD 3, PSA 113.34, QED 0.23
Compound (SMILES): CCc1c(C)[nH]c2cc(-c3ccc(OC)cc3)nn2c1=O
InChIKey: KJLJNFZYLZYAQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2)c(F)c1.N.N
InChIKey: KNMPKNGCQRQLOF-IJCFNHQBSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 744.75, ALogP 4.9, HBA 9, HBD 4, PSA 187.95, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: UFMZGXIDFRLKOH-DEOSSOPVSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) expressed in MCF10A cells preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.68, ALogP 3.77, HBA 7, HBD 5, PSA 159.29, QED 0.08
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3ccccc3Cl)n2)CC1
InChIKey: GPGHBMYFNAXDPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 9247 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.81, ALogP 1.44, HBA 7, HBD 1, PSA 80.4, QED 0.91