lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3cnc(S(C)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: JYQNNZZGWZKACG-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 533.62, ALogP 2.61, HBA 12, HBD 1, PSA 158.4, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2F)no1
InChIKey: MHKRAKYVKPFPPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.44, ALogP 4.09, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): CCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: BQTCOFJJIMMRQO-NTCAYCPXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 690.7 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.48, ALogP 3.44, HBA 3, HBD 3, PSA 70.23, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: FRQANTTYPCOFKV-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 preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.47, ALogP 1.78, HBA 6, HBD 3, PSA 144.38, QED 0.47
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cc1
InChIKey: PDGYXVSGGSRTIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.45, ALogP 1.24, HBA 10, HBD 1, PSA 132.48, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2C(c3ccc(Cl)cc3)=NOC23Cc2ccccc2C3=O)cc1
InChIKey: HMRZPWLQURMUMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 by chemiluminescent enzyme method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.93, ALogP 4.44, HBA 5, HBD 0, PSA 72.8, QED 0.59
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(C)cc1
InChIKey: JSZGAJVMIUSKLW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.52, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3n2)c1
InChIKey: OQZFAFIKFUMCGR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.43, ALogP 3.62, HBA 5, HBD 2, PSA 86.38, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1sc2nc3ccccc3n2c1C
InChIKey: FVERZUZFBSEEAW-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.51, ALogP 2.66, HBA 7, HBD 2, PSA 118.92, QED 0.38
Compound (SMILES): COc1ccc([S+]([O-])N2C[C@H](NC(=O)C(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: XMANKYKLYJZUGZ-BMJUOYTHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.47, ALogP 0.83, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): CCN(CC)C(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: LEJYYBYZPRLYLD-CMDGGOBGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.65, ALogP 4.76, HBA 7, HBD 1, PSA 79.18, QED 0.44
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncoc23)[C@@H](C)C1
InChIKey: VKKMRYJJAVZSDI-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.47, ALogP 3.73, HBA 5, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): COc1cccc(CNc2nccn(-c3cc(C(=O)NC4CC4)ccc3C)c2=O)c1
InChIKey: QQJZNLHODCFABT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.47, ALogP 3.05, HBA 6, HBD 2, PSA 85.25, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2C(=O)NC[C@H]2c2c(F)cc(OC)cc2F)cc1
InChIKey: MRGOIRNRIONTRI-GUYCJALGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.37, ALogP 2.39, HBA 4, HBD 3, PSA 88.69, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: WHQIULPFILPYJQ-HXUWFJFHSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.47, ALogP 3.3, HBA 5, HBD 1, PSA 76.02, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(CN3CCS/C3=N/C#N)o2)cc1
InChIKey: GTILUEUPRTUKDD-FBMGVBCBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 297.38, ALogP 3.64, HBA 4, HBD 0, PSA 52.53, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2cccc(C(C)C)c2)CC1.Cl
InChIKey: HJVCOBWSEWMBML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.55, ALogP 4.36, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1
InChIKey: IMLMBHVOASBVOW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 301.35, ALogP 3.44, HBA 3, HBD 1, PSA 50.68, QED 0.63
Compound (SMILES): CCCCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: JDHXJJHCUIOSQD-UWJYYQICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 355.48, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: LRGUYOVPBIAHKP-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.89, ALogP 5.37, HBA 6, HBD 2, PSA 105.62, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NO)cc1C(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: SUIWTHQZBYYCGP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.39, ALogP 2.23, HBA 6, HBD 3, PSA 109.66, QED 0.47
Compound (SMILES): O=C(NC1CC1(F)F)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: HJIBHGHHLPPPCJ-MKSOCRHZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 617.51, ALogP 6.28, HBA 3, HBD 1, PSA 63.24, QED 0.32
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: RAWFVNIRSAYYCM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 569.68, ALogP 3.58, HBA 6, HBD 1, PSA 113.51, QED 0.49
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCC(C)(CC(=O)NCCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: OMCLEUFICTWJAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 698.35, ALogP 9.79, HBA 6, HBD 2, PSA 81.71, QED 0.11
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: NLPAQCHZGISERZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 489.54, ALogP 4.69, HBA 7, HBD 3, PSA 118.96, QED 0.37
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC[C@H]3[C@H]12
InChIKey: BQBQHQCARKVFLJ-NOALLCQMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 583.81, ALogP 1.94, HBA 8, HBD 6, PSA 150.92, QED 0.22
Compound (SMILES): COc1cc(C)ccc1[C@H](C)NC(=O)Cn1nnc2ccccc2c1=O
InChIKey: FHQBSRAOVCISAR-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.39, ALogP 1.99, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIKey: BBRMAVGRWHNAIG-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.45, ALogP 3.14, HBA 7, HBD 3, PSA 118.13, QED 0.52
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1cccs1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: VCSASDIQULIQAP-UQBPGWFLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 462.62, ALogP 5.2, HBA 4, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): C#CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: PWEDJMTYYMURIC-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.43, ALogP 2.53, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccc([N+](=O)[O-])cc3c2OCc2ccccc2)c1)c1cccs1
InChIKey: RQTYYSYRTVIKHI-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 543.63, ALogP 6.63, HBA 7, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): C[C@]1(F)[C@H](O)[C@@H](O)[C@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)O[C@@H]1CO
InChIKey: YYMWHFACSHHXJW-CDJZJNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 454.88, ALogP 2.29, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: MAEMKRFOORLALZ-YEJMJCSASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 1394.69
Compound (SMILES): Cn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: SZDUJCOQDCABMF-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.84, ALogP 2.96, HBA 7, HBD 2, PSA 107.41, QED 0.46
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CCBr)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: TXFPZKULVKWTEP-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 694.63, ALogP 2.62, HBA 5, HBD 7, PSA 187.04, QED 0.05
Compound (SMILES): CC(C)/C(=C1/OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: HNZLMWDGGNDIIT-HNENSFHCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.39, ALogP 3.97, HBA 4, HBD 2, PSA 88.26, QED 0.66
Compound (SMILES): CCOc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1C
InChIKey: ZZRBFWPPJIFCSV-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SNEP2 (unknown origin) using CyPet-pre-SUMO-1-YPet as substrate incubated for 1 hr by FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 401.85, ALogP 4.42, HBA 6, HBD 1, PSA 86.48, QED 0.63
Compound (SMILES): Cl.O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
InChIKey: ZADKZNVAJGEFLC-ZMBIFBSDSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Affinity Biochemical interaction (Scintillation proximity assay (SPA) ) EUB0000196bCl SETD7
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.53, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): COc1ncc(NC(=O)[C@H](C)[C@H]2CC[C@@H](c3ccnc4ccc(F)cc43)CC2)cn1
InChIKey: XBCYODPFABASJA-OAGGEKHMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 408.48, ALogP 4.72, HBA 5, HBD 1, PSA 77, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C)cc4n3)C2)cc1
InChIKey: YRQZGISKFWGSDA-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CSc1cccc(-c2cc3ncnc(SCC(=O)O)c3s2)c1
InChIKey: LIGAUXZPSRLOEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.47, ALogP 4.26, HBA 6, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)o3)cc2c(=O)[nH]1
InChIKey: LYDGQYDYRQVOBF-ZDUSSCGKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FRalpha expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 462.48, ALogP 1.77, HBA 8, HBD 5, PSA 188.61, QED 0.26
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccnc3)cc21
InChIKey: QINVEDAVMNJBEJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 6831 nM (pChEMBL 5.170000076293945)
Descriptors: MW 375.38, ALogP 4.04, HBA 6, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIKey: NEGIWTYBODMDQN-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.62, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: FTQHZKHCMDXEHT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.53, ALogP 5.22, HBA 6, HBD 3, PSA 125.13, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1C
InChIKey: IYJULXBZNSIWSN-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)cc1
InChIKey: PEPCBBNDCGMOQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 6323 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.29, ALogP 3.31, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): CCC[C@](C)(O)[C@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@]12CCN(C)[C@@H]3C5
InChIKey: LOOHQOHHYOAWOS-ZANKGHLHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 7.636 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.57, ALogP 3.47, HBA 5, HBD 1, PSA 51.16, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(OC)ccc4n3)C2)cc1
InChIKey: PWIPCKSOLCEBRW-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: DHRMGXHMRVDXMF-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.45, ALogP 3.69, HBA 7, HBD 2, PSA 109.1, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: JDOWDLRLLSFBOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 514.61, ALogP 6.74, HBA 6, HBD 1, PSA 76.88, QED 0.28
Compound (SMILES): NC(=O)COc1c(C(=O)NCc2cccc(NC(=O)c3ccccc3)c2)sc2ccccc12
InChIKey: LQDLCCSXAVAWNT-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 459.53, ALogP 3.95, HBA 5, HBD 3, PSA 110.52, QED 0.37
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCCCC3)cc2)coc2cc(OCCCCN3CCCCC3)cc(O)c12
InChIKey: VIOPWDAUYNQNRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 548.72, ALogP 6.46, HBA 7, HBD 1, PSA 75.38, QED 0.25
Compound (SMILES): O=C1c2cc(F)ccc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: KGLAAILBKHAJFQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 345.69, ALogP 2.97, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIKey: RVVNCNQGXBSLJG-CPJLOUKISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.56, ALogP 4.19, HBA 5, HBD 2, PSA 60.08, QED 0.52
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(Cl)cc3)c(CC3CCCCC3)nc21
InChIKey: YIKISTZUNFFLKN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.94, ALogP 5.01, HBA 5, HBD 0, PSA 56.89, QED 0.43
Compound (SMILES): COc1cccc(CN2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)C[C@H]2C)c1
InChIKey: RAFYPGTZSKVSOS-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.49, ALogP 3.14, HBA 5, HBD 3, PSA 96.27, QED 0.6
Compound (SMILES): Cc1nnc(C(=O)Nc2cc3cc(-c4cncn4C)ccc3cn2)s1
InChIKey: NAOVCAHEQVBBEV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.41, ALogP 3.05, HBA 7, HBD 1, PSA 85.59, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3ccc4ccccc4c3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: SLPDXDVCXNVEEV-YJLRWSCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1150.36
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1
InChIKey: QOHQFRKLSIBCRS-MRXNPFEDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 1.77, HBA 6, HBD 3, PSA 120.08, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: CYWJCWFAPFOQOP-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.46, ALogP 3.3, HBA 5, HBD 2, PSA 87.22, QED 0.7
Compound (SMILES): CCC(CO)NC(=O)Nc1cnn2ccc(N(C)[C@H](C)c3cc(F)ccc3F)nc12
InChIKey: TVDCSSYHPQMVIE-PUODRLBUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 418.45, ALogP 3.1, HBA 6, HBD 3, PSA 94.79, QED 0.55
Compound (SMILES): C=C(CC)C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: JKHQLEAMZNVIPI-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 3.86, HBA 5, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3ccc4c(c3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CO
InChIKey: BTHCNWXORDNTOR-GOSISDBHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Mus musculus
UniProt: P06804
Assay: Inhibition of TNFalpha in mouse L929 cells exposed to compound incubated for 1 hr with mouse TNFalpha by luminescence based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.59, ALogP 2.42, HBA 9, HBD 1, PSA 126.55, QED 0.55
Compound (SMILES): CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
InChIKey: IJNUZTYJYYUXSD-SMNGPBTOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human pooled liver microsomes in presence of testosterone as substrate preincubated for 30 mins in presence of NADPH followed by addition of substrate by LC-MS/MS analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 853.93, ALogP 5.44, HBA 10, HBD 3, PSA 182.33, QED 0.22
Compound (SMILES): O=C1CCc2ccc(-c3ccc4c(-c5nc(N[C@H]6CCCNC6)ncc5C(F)(F)F)c[nH]c4c3)cc2N1
InChIKey: BXXRAQBHHDWPFQ-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.53, ALogP 5.36, HBA 5, HBD 4, PSA 94.73, QED 0.3
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)nc1)c1n[nH]cc1C#Cc1cccnc1
InChIKey: JZFWDKXOKJUHIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 2.33, HBA 6, HBD 2, PSA 96.03, QED 0.61
Compound (SMILES): O=C(Cn1nc2ccc(F)cn2c1=O)NC1(c2ccc(Cl)cc2)CC1
InChIKey: VJSUOGBAINUNHA-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 360.78, ALogP 2.09, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: WLGKWBVRCUZNJF-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 517.16, ALogP 6.29, HBA 5, HBD 2, PSA 52.57, QED 0.31
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccnnc2)nc1NC1CC1
InChIKey: RWZPZKMRKGEWLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 296.26, ALogP 2.6, HBA 6, HBD 2, PSA 75.62, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: GACUWBJOGWUMHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) by bromoKdELECT Discover assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.57, ALogP 3.67, HBA 5, HBD 2, PSA 108.57, QED 0.66
Compound (SMILES): Cc1c(-c2cnc3[nH]ncc3c2)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12
InChIKey: WNQBSZMKYWMZEY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.42, ALogP 3.18, HBA 7, HBD 2, PSA 115.62, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: QSEWNTOBSWZCKU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 636.75, ALogP 6.09, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1
InChIKey: NVOPVVPIJCRQQC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 506.66, ALogP 4.91, HBA 6, HBD 2, PSA 79.97, QED 0.35
Compound (SMILES): C[C@@H](NC(=S)Nc1sc2c(c1C(=O)OC(C)(C)C)CCOC2)c1ccccc1
InChIKey: SAZZQHLXFBHGAI-CYBMUJFWSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of PBR (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.58, ALogP 4.82, HBA 5, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Sc5nc(-c6ccccc6)c[nH]5)cc4)oc23)CC1
InChIKey: FRCIRPZMZDFVMQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin T in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.61, ALogP 6.13, HBA 7, HBD 3, PSA 102.59, QED 0.25
Compound (SMILES): CO[C@@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: PNLMCNAXDCPSHW-JKSUJKDBSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.51, ALogP 3.67, HBA 6, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): O=C1NC(=O)c2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)ccc21
InChIKey: DFAZGBBGEGHQMP-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 1/ 3 (PROTEIN COMPLEX), Mus musculus
UniProt: P42225
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT1/STAT3 heterodimer in mouse NIH3T3 nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 648.61, ALogP 4.7, HBA 6, HBD 1, PSA 116.75, QED 0.17
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: QSERWBXLEKAYCJ-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.5, ALogP 2.84, HBA 6, HBD 2, PSA 104.29, QED 0.63
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: SXMMHTKZUYOEJX-WKOQKXSESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.54, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.54
Compound (SMILES): CCN(CC)CCCOc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OC
InChIKey: DOGHUAAKQKSPCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 652.7, ALogP 7.47, HBA 9, HBD 2, PSA 114.49, QED 0.12
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: FOJNTKBAAJLZRH-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human whole blood derived CD4-positive T cells assessed as inhibition of IL-17 secretion from differentiated Th17 cells preincubated for 1 hr and measured after 48 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 546.66, ALogP 3.6, HBA 11, HBD 1, PSA 145.51, QED 0.33
Compound (SMILES): CC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: QYUXBCSJYQOPQM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 568.63, ALogP 4.53, HBA 7, HBD 2, PSA 128.17, QED 0.3
Compound (SMILES): Cn1ccc(NC(=O)CCN2CCCc3ccccc32)n1
InChIKey: FTGSJULYBLEGFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 284.36, ALogP 2.2, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: XOWLGKWJTBNPJL-FNORWQNLSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 347.37, ALogP 5, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Clc1ccccc1C(Cn1ccnc1)OCc1nc2ccccc2s1
InChIKey: OSDHSVXCXYPTBC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells using L-tryptophan as substrate measured after 30 mins by HPLC analysis
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 369.88, ALogP 5.1, HBA 5, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1
InChIKey: HTLYYINPNLEYCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 423.95, ALogP 4.18, HBA 4, HBD 3, PSA 73.05, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
InChIKey: SLPNWORIUMAUFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 2.91, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: FPAJEPLZUWCXEI-PGNOFCDOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 8.66 nM (pChEMBL 8.0600004196167)
Descriptors: MW 503.6, ALogP 2.97, HBA 6, HBD 4, PSA 107.05, QED 0.41
Compound (SMILES): Cc1nc2nc(-c3cccnc3)nn2c(C)c1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MTJCWZPTCSKXKK-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TRKB by FLIPR assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.4, ALogP 4, HBA 6, HBD 1, PSA 85.07, QED 0.53
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccsc6)cncc5[nH]4)c3c2)c1
InChIKey: GERZDRLGIIFSHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 452.55, ALogP 4.75, HBA 7, HBD 2, PSA 99.27, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCC4)c(Cl)cn2)C1
InChIKey: YFAKZUMJVBULBO-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 401.9, ALogP 3.18, HBA 5, HBD 2, PSA 88.91, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: RDMQFNXWGNSNBR-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 327.36, ALogP 2.09, HBA 4, HBD 1, PSA 60.83, QED 0.69
Compound (SMILES): O=c1c2ccc(-c3cn[nH]c3)cc2ncn1Cc1ccccc1
InChIKey: GAVLIPSZXZKQHK-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Binding affinity to GRK1 (unknown origin) by Thermofluor thermal shift assay
Measurement: Kd = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 302.34, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3ccncc3)cccc12
InChIKey: SHUANTOYSJCYHF-HNNXBMFYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42