lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)CC2)CCc2ccc(Cl)cc21
InChIKey: AIYDXOYEOAYSGJ-MJGBDJQUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 469.07, ALogP 5.28, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)/C=C/c4ccc(O)c(OC)c4)c2c1)CCCC3
InChIKey: BCHYGDBEGKZQHD-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human erythrocyte hemo-lyzates pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's method
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 747.94, ALogP 7.59, HBA 8, HBD 4, PSA 138.04, QED 0.05
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: ODNPDSSKDFKAFO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.55, ALogP 2.93, HBA 7, HBD 3, PSA 164.97, QED 0.29
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C5CC5)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: LRINILBKXCVIMV-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in anti-CD3/anti-CD28-stimulated human T-cells assessed as inhibition of SLP76 phosphorylation preincubated for 1 hr followed by anti-CD3/CD28 stimulation for 30 mins by AlphaLISA assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 498.54, ALogP 4.7, HBA 10, HBD 3, PSA 135.29, QED 0.29
Compound (SMILES): CC(C)(O)CCc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: ZSXNAVZVCNPEOT-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 447.51, ALogP 4.51, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PKQRJPBKUMUYJS-RDUCGPRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in mouse NG108-15 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1205.48
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: GWRDYNFOVJSTIH-LJQANCHMSA-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 401.47, ALogP 3.47, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)NO)cc1
InChIKey: CSYJUSDFSUOIRT-WMZHIEFXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 531.61, ALogP 1.98, HBA 7, HBD 3, PSA 142.11, QED 0.3
Compound (SMILES): Cc1ccc(-c2cn3nc(N)c(/N=N/c4ccc(S(N)(=O)=O)cc4)c3[nH]2)cc1
InChIKey: AKCOMXHKFLHYDN-GHVJWSGMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 395.45, ALogP 3.28, HBA 7, HBD 3, PSA 143.99, QED 0.46
Compound (SMILES): CC(C)n1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIKey: XSAFPPQZQQQNGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-CT from rat 5-HT7 receptor expressed in HEK293 cells by competitive radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.81, ALogP 3.47, HBA 3, HBD 1, PSA 29.85, QED 0.92
Compound (SMILES): Cc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIKey: SMCHMYOBOYNGOM-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 572.93, ALogP 6.72, HBA 4, HBD 2, PSA 82.53, QED 0.31
Compound (SMILES): Nc1cccc2cc[nH]c(=O)c12
InChIKey: UXMPRYSFGIABNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using FRET-peptide as substrate incubated for 1 hr by Z-lyte assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: PFCFIGDMUIPBGY-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 under thiol free condition by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.44, ALogP 3.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: XXGDHOYXFWWJFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 737.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 435.44, ALogP 2.02, HBA 9, HBD 2, PSA 171.32, QED 0.32
Compound (SMILES): CC(C)(O)CC(=O)N[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: HIKFSOMQAYWOLS-YZUZCNPQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 613.57, ALogP 5.79, HBA 4, HBD 2, PSA 83.47, QED 0.32
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2cncnc2)cc1
InChIKey: NVLVLDJDOAWDLZ-SPTGULJVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 598.5, ALogP 4.86, HBA 6, HBD 2, PSA 117, QED 0.25
Compound (SMILES): CS(=O)(=O)O.[2H]C([2H])=CC(=O)Nc1cc(Nc2nccc(-c3cn(C([2H])([2H])[2H])c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FUKSNUHSJBTCFJ-FYWAFROVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins in presence of NADPH generating system followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: CYOJVOPKIWFIMR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 503.13, ALogP 5.9, HBA 5, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2F)s1)c1ccccc1
InChIKey: TZEPHGNXKFLTDO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.44, ALogP 5.57, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3c(Cl)cccc34)cc2)cc1
InChIKey: QYQPCBXOKNSAPQ-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at Prolink-tagged mouse GPR40 fused with EA-tagged beta-arrestin expressed in human U2OS cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 543.11, ALogP 6.48, HBA 4, HBD 1, PSA 53.01, QED 0.33
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: IXTBKGBJNGTKQS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC substrate 3 measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 440.51, ALogP 1.76, HBA 10, HBD 3, PSA 144.31, QED 0.26
Compound (SMILES): CC(C)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2nc(C#N)ccc12
InChIKey: BQTZCRYAOOHHMC-ZDUSSCGKSA-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 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.44, ALogP 2.57, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cccc(-c4cccc(C(=O)O)c4)c3)CC1)O2
InChIKey: YNLXGPILKXVFKA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.56, ALogP 4.64, HBA 6, HBD 1, PSA 101.73, QED 0.58
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: PERQEXSBEQMUKF-YRQQTYEQSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFFR2 (unknown origin) expressed in HEK293T cells harboring EP2 incubated for 15 mins by cAMP assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 296.25, ALogP 2.78, HBA 3, HBD 3, PSA 87.4, QED 0.46
Compound (SMILES): CC(=O)Nc1cc2nc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2n1
InChIKey: LFDGWINKLUZIEU-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.43, ALogP 4.13, HBA 5, HBD 1, PSA 79.6, QED 0.66
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: OEDJVPWEONMVEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cells using p-tyramine as substrate by fluorometric assay
Measurement: IC50 = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): CNS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: RCPHQXYXHNNIRI-HNNXBMFYSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 547.65, ALogP 2.72, HBA 11, HBD 2, PSA 157.54, QED 0.32
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1S(N)(=O)=O
InChIKey: MFSPPYCBXSWYCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human carbonic anhydrase 13 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.8, ALogP 3.01, HBA 5, HBD 1, PSA 99.08, QED 0.78
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(O)ccc4F)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: FAKPIERXJUNKAR-CQHAJPFMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at SST5 (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.04, ALogP 5.9, HBA 5, HBD 2, PSA 68.17, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cccc(F)c4n3)C2)cc1
InChIKey: ILLVNLODYLPPIC-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: ZZVZQPYKDRXMAS-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 under thiol free condition by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.11, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C1=O
InChIKey: KRKOVWQTFADIDL-BUXPKPHFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 977.14, ALogP -1.27, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): O[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: NFIYWRAMGWCCKU-WDEREUQCSA-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 377.37, ALogP 2.78, HBA 5, HBD 4, PSA 85.86, QED 0.56
Compound (SMILES): Nc1nn2cc(-c3ccc(F)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: JAKROTJQYVKKBP-GHVJWSGMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 399.41, ALogP 3.11, HBA 7, HBD 3, PSA 143.99, QED 0.45
Compound (SMILES): C[C@H](O)CNC(=O)c1ncc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1N
InChIKey: UMOGNCVNHXWFIX-VIFPVBQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 419.38, ALogP 1.51, HBA 7, HBD 3, PSA 131.61, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SVOIEGJLZBHAJU-QMXSTJOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1128.26
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@@H](O)C1
InChIKey: DAMLEXNQPMDYTM-LSDHHAIUSA-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 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.49, ALogP 3.01, HBA 6, HBD 4, PSA 106.17, QED 0.46
Compound (SMILES): CCN(C)C(=O)OC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: SPLXSISVGSVPMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 2.71, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)CC4)ccn2)C1
InChIKey: VNWYGUWLGRESFH-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (ATP Concentration at Km): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (3 nM CDK9/CycT1, 6 μM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 409.53, ALogP 3.55, HBA 5, HBD 2, PSA 88.91, QED 0.81
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: UZRHOKXLDQYYHC-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.47, ALogP 3, HBA 6, HBD 3, PSA 124.52, QED 0.55
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1F
InChIKey: XCIXUNSMHDUYOL-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human ABCC1 expressed in MDCK2 cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 309.34, ALogP 4.34, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): OCc1ncccc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PSUOIOJISBKJMX-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 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)c(Cl)c1
InChIKey: DKUKGGDWNPMSII-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 656.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 400.78, ALogP -0.39, HBA 8, HBD 2, PSA 145.73, QED 0.61
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIKey: USEJDNIKJAVSOH-FJBFXRHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 459.59, ALogP 4.83, HBA 5, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: KFEYETIRUSBSRO-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to APJ incubated for 30 mins by BRET assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1212.46
Compound (SMILES): CC(C)NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIKey: VWPTZVMBSFOJFR-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 = 4024 nM (pChEMBL 5.389999866485596)
Descriptors: MW 413.47, ALogP 3.99, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: SKDNDJWEBPQKCS-CLHVYKLBSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His6-tagged human BRD2 bromodomain-1 (77 to 194 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 534.61, ALogP 6.97, HBA 6, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIKey: QEADHPNYEASZRQ-PKTZIBPZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 525.67, ALogP 4.52, HBA 5, HBD 3, PSA 121.18, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1)NO
InChIKey: RXLARBWYBWXJIF-VMPITWQZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full length human HDAC11 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.34, ALogP 3.71, HBA 3, HBD 2, PSA 69.64, QED 0.18
Compound (SMILES): Cc1ncc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: KBYWBAQOEXYKQU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cells measured after 1 hr by CESTA
Measurement: IC50 = 17756 nM (pChEMBL 4.75)
Descriptors: MW 647.78, ALogP 5.58, HBA 9, HBD 2, PSA 141.06, QED 0.2
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CBr
InChIKey: XCZKXWQNBNADHK-GEYIUBJWSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 C474S mutant using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 521.42, ALogP 4.95, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N[C@H]3CCN(CCCc4noc5ccccc45)C3)ccc21
InChIKey: MIDQPNSXCMMZSS-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor expressed in CHOK1 cell membranes measured after 60 mins by microbeta counting method
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 438.55, ALogP 3.3, HBA 6, HBD 1, PSA 80.37, QED 0.48
Compound (SMILES): CC(C)C(=O)c1c(Cc2cccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c2)nn2ccccc12
InChIKey: DDUSPQQMFMSMNK-NVQSTNCTSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF-induced IL-8 secretion in human foreskin fibroblasts incubated for 30 mins by ELISA
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 623.67, ALogP 5.11, HBA 11, HBD 4, PSA 214.08, QED 0.08
Compound (SMILES): c1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1
InChIKey: JXRCFWUSGNDEEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-CT from rat 5-HT7 receptor expressed in HEK293 cells by competitive radioligand binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 253.35, ALogP 2.57, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCCN(C3Cc4ccccc4C3)C2)cc1
InChIKey: UOOJEAOFHZRSSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.54, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): C[C@H](Oc1cc2cc(F)cc(F)c2nc1N)c1cc(C(=O)O)ccc1-n1cccn1
InChIKey: WIRFNJLFYJBESX-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.38, ALogP 4.12, HBA 6, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: PWFBWQNBRPTGSB-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Protein Kinase Assay Condition A (Thiol Containing Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the three protein kinases. All kinase assays were performed in 96-well FlashPlates™ from PerkinElmer (Boston, Mass., USA) in a 50 μl reaction volume. The reaction cocktail was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer)5 μl of ATP solution (in H2O)5 μl of test compound (in 10% DMSO)20 μl enzyme/substrate mixThe assay for all protein kinases contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, ATP (variable concentrations, corresponding to the apparent ATP-Km of the respective kinase), [γ-33P]-ATP (approx. 9×1005 cpm per well), protein kinase (variable amounts), and substrate (variable amounts).
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 481.58, ALogP 3.1, HBA 7, HBD 2, PSA 121.36, QED 0.55
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: BSSIARMOAYIHEQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of [3H]NO711 from mouse GAT1 expressed in HEK293 cells measured after 40 mins of incubation by LC-ESI-MS-MS method
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 502.15, ALogP 5.87, HBA 5, HBD 2, PSA 58.36, QED 0.35
Compound (SMILES): CC1CCN(Cc2cncc(-c3ccc4[nH]nc(C(=O)Nc5cccnc5)c4c3)c2)CC1
InChIKey: OLUJPDZZXTUOGS-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.52, ALogP 4.5, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): Cn1nc(-c2ccc(OC[C@H]3CC[C@H](N)CC3)c(F)c2)c2cnc(N)nc21
InChIKey: MYTYKOZIRPDGSI-AULYBMBSSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-induced IFNalpha production
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.43, ALogP 2.65, HBA 7, HBD 2, PSA 104.87, QED 0.73
Compound (SMILES): COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)nc2O)c2ccc(OC)cc2)cc1
InChIKey: WXLPERVDMILVIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 443.46, ALogP 3.18, HBA 8, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): COc1ccc2[nH]cc(/C=C/c3n[nH]c(=O)o3)c2c1
InChIKey: MBWWTUVCPDXVML-GORDUTHDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-Lipoxygenase using H2DCFDA as substrate preincubated for 5 mins and measured by Spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.02, HBA 4, HBD 2, PSA 83.91, QED 0.75
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YDRMSDHDYRAUBR-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: SARD activity at AR-LBD T877A mutant (unknown origin) after 4 hrs by luciferase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.28, ALogP 2.3, HBA 5, HBD 2, PSA 90.94, QED 0.82
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-STVOXHSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: XXMJJXJUBYEROS-HNNXBMFYSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 547.65, ALogP 3, HBA 12, HBD 1, PSA 158.4, QED 0.33
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCCC3)cc12
InChIKey: JREXJAZIYYZNSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): Cn1cncc1-c1ccc2cnc(NC(=O)c3ccc(F)cc3)cc2c1
InChIKey: ZTSBOGNTMIHVRH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 346.37, ALogP 4.03, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)S(=O)(=O)O
InChIKey: ONDIAWAXPRNPRA-UHFFFAOYSA-N
Target: RNA polymerase II subunit A C-terminal domain phosphatase SSU72 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP77
Assay: Inhibition of His-tagged SSu72 (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 427.32, ALogP 4.29, HBA 3, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
InChIKey: ATEKSUDRIVWTTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 554.97, ALogP 4.14, HBA 10, HBD 4, PSA 156.18, QED 0.09
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1)C1CC1
InChIKey: MHFUOIGTIQCKRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.48, ALogP 3.27, HBA 5, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): N#CSCCNC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: FKIPEBVDUWFIIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 4 hrs before radio ligand addition and measured after 20 mins by scintillation counting method
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 590.43, ALogP 6.55, HBA 6, HBD 2, PSA 108.29, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(N(C(C)=O)C(C)=O)oc3c2)cc1
InChIKey: BQDSZKNDEHZKOL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 80 +/- 10 nM)
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 463.51, ALogP 5.66, HBA 7, HBD 0, PSA 86.05, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(=O)C(O)(O)C2=O
InChIKey: CHRLGTHYCGMMQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 208.17, ALogP -0.24, HBA 5, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1
InChIKey: KFIFBXUHWWIHKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 2.5 uM measured after 72 hrs by SRB assay (Rvb = 80 +/- 10 nM)
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.57, ALogP 7.32, HBA 6, HBD 1, PSA 77.77, QED 0.2
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(-c4ccccc4)cn3)CC2)cc1
InChIKey: VAVQKONBNVLSBI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 2256 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.52, ALogP 5.03, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: KMHKOOKREYIIBC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.24, ALogP 2.43, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCC(=O)O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: WBXYUQQMXZEFHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.41, ALogP 1.93, HBA 8, HBD 3, PSA 144.61, QED 0.43
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](Cc2cccc(-c3ccc4ccccc4c3)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AUTMNYLYUILQAZ-YJLRWSCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[NIe,DPhe7]-alpha-MSH from human MC3R expressed in HEK293 cell membranes incubated for 120 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1150.36
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(NCCCOC)ccnc21
InChIKey: MAPVIKPJVDLTQE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A using cGMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.44, ALogP 4.33, HBA 6, HBD 1, PSA 65.11, QED 0.56
Compound (SMILES): Cc1sc(C(=O)NC2COC2)cc1-n1cc(NC(=O)Nc2c(F)cccc2Cl)cn1
InChIKey: JRCVTCDIBTUNEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 449.9, ALogP 3.81, HBA 6, HBD 3, PSA 97.28, QED 0.55
Compound (SMILES): CC1(C)CN2C(CS/C(N)=N\[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)=CSC2=N1
InChIKey: MJZIMFHRLDKHOO-RKTVTGNMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in CHO cells assessed as reduction in SDF1-induced intracellular calcium mobilization incubated for 15 mins followed by SDF1 addition by Fluo-AM dye based fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 980.27, ALogP 2.25, HBA 15, HBD 7, PSA 241.77, QED 0.05
Compound (SMILES): CC(=O)N[C@@H]1CC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: XXPDEKKKGHCODA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.93, ALogP 3.42, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(Br)c(Br)c1
InChIKey: JBDICMYLSPJKNO-GAYQJXMFSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of 125I-NPFF from human NPFFR2 incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 319.99, ALogP 2.03, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc5nonc5c4)c(=O)c(O)c3C(=O)N12
InChIKey: UGJVSKAYFAMVRO-LKFCYVNXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.37, ALogP 0.22, HBA 9, HBD 2, PSA 139.79, QED 0.62
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)nc2sccc12
InChIKey: TYXNNFDJZQWHND-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase F227L/V106A double mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 574.73, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.28
Compound (SMILES): Cc1cncc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)c1
InChIKey: MFIXITNFFHIALQ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by planar patch clamp method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.51, ALogP 3.49, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: SVMKVGLWWWVHNE-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase E138K mutant in 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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 417.47, ALogP 5.02, HBA 6, HBD 2, PSA 105.62, QED 0.47
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3O)[nH]c3ccc(Cl)cc23)c1
InChIKey: GHPUYKXSUPCAAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to wild type HIV-1 p66/p51 reverse transcriptase/nucleic acid/dTTP ternary complex using poly(rA)/oligo(dT) as templates in presence of [3H]dTTP
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.96, ALogP 4.91, HBA 4, HBD 3, PSA 99.26, QED 0.39
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: BQWWOBKMDWACGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.51, ALogP 3.03, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YJQSLXCSWOBYML-AUGWDWRRSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFFR2 (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 651.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1097.29
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCN=C3C
InChIKey: RFGOJFHLZUEUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78