lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CCCl)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: TUFPDUPBPJJIEW-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 650.18, ALogP 2.46, HBA 5, HBD 7, PSA 187.04, QED 0.05
Compound (SMILES): CN1CCC(c2cccc(-c3cn(C(=O)NCCCCc4ccccc4)c(=O)o3)c2)CC1
InChIKey: ZUPISHHLJWLVNG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.55, ALogP 4.5, HBA 5, HBD 1, PSA 67.48, QED 0.56
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: COSFJYSCSGYOQZ-JOTHOCIUSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 470.61, ALogP 5.55, HBA 4, HBD 3, PSA 72.8, QED 0.36
Compound (SMILES): COC[C@@H]1c2cc(OC)ccc2Sc2c(-c3cc(=O)cc(N4CCOCC4)o3)cccc21
InChIKey: QSONKSFUIKVPFI-NRFANRHFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.54, ALogP 4.39, HBA 7, HBD 0, PSA 61.14, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N)cc1)C(N)=O
InChIKey: MWIMPBDNCFVRRS-UFYCRDLUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 531.66, ALogP -1.35, HBA 7, HBD 8, PSA 235.54, QED 0.06
Compound (SMILES): O=C(NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: HSTHOARJPZGBSI-PNQPYDHWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human C-terminal His-tagged CD73 (27 to 549 residues) expressed in Sf9 cells using [2,8-3H]-AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 1015.86
Compound (SMILES): CC1CCN(c2ccnc(NCCc3ccccn3)n2)CC1
InChIKey: OXQFDJKKCXBMRN-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of full-length human OGA expressed in Expi293 (HEK293) cells using 4-methylumbelliferyl-N-acetyl-beta-D-glucosaminide dihydrate as fluorogenic substrate preincubated with enzyme followed by substrate addition and measured every 5 mins for 60 mins by fluorescence based analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.41, ALogP 2.76, HBA 5, HBD 1, PSA 53.94, QED 0.92
Compound (SMILES): CCC(=O)N(Cc1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: SZQGSEKOXWECKF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 515.67, ALogP 5, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1cn(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)nc45)nc23)cn1
InChIKey: TUTWLHJWVYRQDY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.53, ALogP 4.19, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: WTVWFZNHZAQDRY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human AKR1C4 using S-tetralol as substrate in presence of NADP by fluorescence method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 305.33, ALogP 4.48, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): COc1cccc(C2c3c(C(C)(C)C)n[nH]c3C(=O)N2c2ccc(-c3ccon3)cc2)c1OC
InChIKey: KXIBDHSJKSNXFS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.52, ALogP 5.13, HBA 6, HBD 1, PSA 93.48, QED 0.45
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1Cl)c1ccc(F)cc1
InChIKey: FXQBLRQARHXQKC-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@H](c3cccc(NC(=O)c4ccc(C(=O)[O-])c(-c5c6ccc(=O)cc-6oc6cc([O-])ccc56)c4)c3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RPFIIVOEPVNSPN-AOMRRWNNSA-I
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Displacement of fluorescent probe from human ST6Gal-1 by fluorescence polarization assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 866.62, ALogP 2.99, HBA 16, HBD 9, PSA 340.73, QED 0.06
Compound (SMILES): Oc1ccc(CC2CCc3ccc(O)cc32)cc1
InChIKey: GDNRGTROSZBGQB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2ccc(Br)cc2)c(C)c1
InChIKey: ZNLKDQRCXLVKNF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.48, ALogP 5.22, HBA 4, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): CCNC(=O)c1cc(F)c(NC(C)=O)c(OCc2ccccc2)c1
InChIKey: ABARGBHTUFZZEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.36, ALogP 3.11, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(Cl)cc1
InChIKey: XCKIPHSCDLNDDW-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 2766 nM (pChEMBL 5.559999942779541)
Descriptors: MW 588.12, ALogP 4.76, HBA 10, HBD 2, PSA 113.33, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)c(C)c4)cc23)c1F
InChIKey: NNFVKHAKKXGKQH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.58, ALogP 3.24, HBA 7, HBD 3, PSA 164.97, QED 0.28
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(C(F)(F)F)CC2)n1
InChIKey: QFRPGGTZWLAEDU-HWKANZROSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 447.38, ALogP 3.86, HBA 5, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-AVPDZUQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CSc1ccc([C@@H](O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1
InChIKey: TZRYZSXXSSNCKT-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 439.89, ALogP 5.68, HBA 5, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: UKUPYSXYFOCZBO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 299.36, ALogP 2.6, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)c3ccc(Cl)cc3C2=O)c(F)c1F
InChIKey: AKVFVJZDZOOWFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.76, ALogP 4.71, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZZYLKRKABILHKY-RLEOURPZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 6204.18
Compound (SMILES): CCOc1cccc(Nc2ccc([N+](=O)[O-])c3c2cc(C(=O)NS(=O)(=O)c2ccc(OC)cc2)n3C)c1
InChIKey: TZZUDGXMUSGVAJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.56, ALogP 4.36, HBA 9, HBD 2, PSA 141.8, QED 0.24
Compound (SMILES): CCCCCn1nc(C(=O)Nc2ccc(Cl)cc2)cc1C(C)(C)C
InChIKey: NOTPEVXTTDTWFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.89, ALogP 5.28, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): Cc1cc(NC2=NC3NCCCC3C(Nc3ccccc3S(=O)(=O)C(C)C)=N2)c(OC(C)C)cc1C1CCNCC1
InChIKey: ZXAPLYDEQIXKNR-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 580.8, ALogP 5.05, HBA 9, HBD 4, PSA 116.21, QED 0.36
Compound (SMILES): CC1(C)CC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1
InChIKey: XDVKTKXGCMLHAW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.24, ALogP 3.07, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)cncc5[nH]4)c3n2)c1
InChIKey: RGPJCUPRDGWEBZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.54, ALogP 4.3, HBA 7, HBD 3, PSA 128.37, QED 0.35
Compound (SMILES): CC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(C#N)c2)cc1
InChIKey: FCWAUYWYECHQAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 517.89, ALogP 6.29, HBA 4, HBD 3, PSA 111.45, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: LCYONGDAANJLPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 448.93, ALogP 5.96, HBA 5, HBD 1, PSA 68.29, QED 0.37
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC1CCC1)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc2ccccc2c1)S(C)(=O)=O)[C@H](C)O
InChIKey: YWCMBSQSWRGFNS-MDPALHKASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1721.08
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC[C@@H](O)c1ccccc1
InChIKey: NXBPLWKFBYLLAC-DYQZNNLLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.54, ALogP 2.74, HBA 6, HBD 3, PSA 111.99, QED 0.51
Compound (SMILES): [2H]c1ccc2c(N3CC4CN(c5ncc(N6CCOC[C@H](N)C6)cc5C)CCN4[C@@H](C)C3)ccc(C#N)c2n1
InChIKey: PJUOJPXHYBNVRJ-NCPGKPPMSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.66, ALogP 2.37, HBA 9, HBD 1, PSA 97.78, QED 0.57
Compound (SMILES): C=CC(=O)N1CC[C@@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: FCIPPCSOLCGGSL-CQSZACIVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 1.92, HBA 6, HBD 2, PSA 108.28, QED 0.48
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)N2CCC(N3CCCCC3)CC2)c2cn[nH]c2n1
InChIKey: YEIUOMAYHVVFJI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 403.53, ALogP 4.02, HBA 4, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): Fc1cc(-c2c[nH]c3ncc(CNCc4ccccc4)cc23)cc2c(-c3cccnc3)ccnc12
InChIKey: YYHBOMHLEMTEKC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 459.53, ALogP 6.27, HBA 4, HBD 2, PSA 66.49, QED 0.31
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccnc(C(F)(F)F)c2)CC1
InChIKey: QCYHZNPSXFPJLF-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.52, ALogP 3.22, HBA 7, HBD 0, PSA 83.47, QED 0.55
Compound (SMILES): CN(C)c1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: JXPLXRUPQNDNEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 307.4, ALogP 3.21, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3cccc(Cl)c3)n2)C1
InChIKey: VYHRTHLAJCMXLY-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 486.01, ALogP 5.07, HBA 5, HBD 2, PSA 91.76, QED 0.54
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](c3ccccc3)CC2)c(CN2CCC(C(=O)O)CC2)c2ccccc12
InChIKey: FCIMGVBDXURIPW-ALOJWSFFSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.61, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WSZHWBCEOHXGOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B 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 366.51, ALogP 5.27, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): NC(=O)C(SCc1cc(F)cc(F)c1)C1CCCC1
InChIKey: KWVBDRDKUNLONN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.36, ALogP 3.24, HBA 2, HBD 1, PSA 43.09, QED 0.9
Compound (SMILES): N#Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)N2
InChIKey: LLVGRQUDHSCNNV-ODLFYWEKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 339.35, ALogP 3.84, HBA 4, HBD 2, PSA 81.99, QED 0.55
Compound (SMILES): C#CCC(N)C(=O)O
InChIKey: DGYHPLMPMRKMPD-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: CSE In Vitro Assay: Test compounds (from DMSO stock solutions) were added to (final concentrations) 20 ug/ml enzyme solution (human, mouse or rat recombinant CSE) plus 50 uM PLP in assay buffer (100 mM potassium phosphate pH 7.6) in 96 well plates in total volume of 190 ul. Plates were incubated for 30 minutes at room temperature before the addition of 10 ul of 200 mM (20× final in assay buffer) DL-Homocysteine substrate to each well. Plates were incubated at 37° C. for 3 hours. 50 ul 20 mM DMPDA in 7.2N HCl was added to each well followed by 50 ul 30 mM FeCl3 in 1.2N HCl. Plates were incubated for 10 minutes with shaking at room temperature and then absorbance at 671 nm read in Promega GloMax microplate reader.
Measurement: IC50 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 113.12, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): Cc1ccc(Oc2cccc(CN3C[C@@H]4CN(C(=O)Nc5noc6ccccc56)C[C@@H]4C3)c2)cc1
InChIKey: ZUURTKMGXWQWSI-SZPZYZBQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 8333 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.56, ALogP 5.52, HBA 5, HBD 1, PSA 70.84, QED 0.42
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: GGFVCTTWLWCYBL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.54, ALogP 5.57, HBA 7, HBD 3, PSA 118.96, QED 0.31
Compound (SMILES): Cl.O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: RLQMSXRAVOLFQS-UFJWZKLXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 392.43, ALogP 3.43, HBA 5, HBD 2, PSA 65.96, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(C(C)(C)C)cc2)sc2c1C(C)CCC2
InChIKey: QQKWECZMRALHGW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 430.64, ALogP 6.47, HBA 4, HBD 2, PSA 50.36, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2cc3ccc(=O)oc3cc2O)c1
InChIKey: LRHZODJAXYMZJL-ISLYRVAYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 18950 nM (pChEMBL 4.71999979019165)
Descriptors: MW 345.34, ALogP 2.56, HBA 7, HBD 2, PSA 135.32, QED 0.56
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1CC[C@@](O)(C(F)(F)F)C1
InChIKey: DGAHHZJXLPZBGT-FPTDNZKUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 542.48, ALogP 3.95, HBA 6, HBD 4, PSA 106.17, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LKVYVNSSASENPN-DDTCSOQBSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2386.8
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCC(C)(C)c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIKey: JHOIBSULBOVSGG-XWHIBYANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 721.94, ALogP 1.83, HBA 8, HBD 7, PSA 208.98, QED 0.1
Compound (SMILES): COc1ccc(CCCc2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: BOAHOVWCKIYLBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 310.35, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Nc1nc(NCc2ccccc2)cc2nc(-c3cc(O)cc(O)c3)nn12
InChIKey: DHMQVYWJVJLSRQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 348.37, ALogP 2.4, HBA 8, HBD 4, PSA 121.59, QED 0.45
Compound (SMILES): COc1ccc(CN2CC[C@@]3(C2)[C@@H](O)CN(c2ccccc2)S3(=O)=O)cc1F
InChIKey: SJOHVIOMUHVDOJ-VQTJNVASSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7D0
Assay: Inhibition of N-terminal GFP tagged human DOCK5 (1212-1642 residues) expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 406.48, ALogP 1.99, HBA 5, HBD 1, PSA 70.08, QED 0.84
Compound (SMILES): C[C@H](CCC(=O)OCCOCCOCCOCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UEQIVZOPDLSEID-DAUYZFDLSA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02734
Assay: Inhibition of rat alpha-2,3-N-ST3GALIII assessed as reduction in sialylated-product formation using Gal-beta1-4Glc and CMP-NeuSAc incubated for 1.5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 900.04, ALogP 7.29, HBA 16, HBD 2, PSA 269.67, QED 0.02
Compound (SMILES): Cc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CBr)cc1
InChIKey: VAJZRALOMAYDBC-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using methyltetrahydrofolate as substrate incubated for 10 mins and measured by spectrophotometer based microplate reader assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 404.31, ALogP 2.62, HBA 5, HBD 2, PSA 98.13, QED 0.76
Compound (SMILES): CC(=O)N1CCN(c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: YCNXXIJDRSOXKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.47, ALogP 2.55, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CC(C)c1nc(Cn2cnc3cc(F)ccc3c2=O)cs1
InChIKey: KPOABUREIRDCOG-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 303.36, ALogP 3.16, HBA 5, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): CCC1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)C1
InChIKey: KBEMPPDUIDFFHB-AATRIKPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 304.37, ALogP 2.71, HBA 4, HBD 2, PSA 90.19, QED 0.84
Compound (SMILES): CC[C@@H](C)COc1ccc([C@H](Cc2nnc(N)o2)NC(=O)[C@@H](C)c2ccccc2)cc1.Cl
InChIKey: AZSDWPXJLOLACA-POKLFOKASA-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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 422.53, ALogP 4.28, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): O=C(O)c1cccc(/N=N/c2ccc(O)c3ncccc23)c1
InChIKey: PMALLTMJOMFIMV-VHEBQXMUSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H](CO)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: HABCOXFZLVZQIL-JOCHJYFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 489.11, ALogP 5.51, HBA 5, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCc3ccccn3)ccc12
InChIKey: VYEBUPJHVIRSRW-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 444.53, ALogP 3.66, HBA 6, HBD 2, PSA 84.59, QED 0.29
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NTEIIIVNNKOLSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 506.62, ALogP 6.43, HBA 4, HBD 1, PSA 45.48, QED 0.28
Compound (SMILES): CC1(CN)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIKey: SLPYAFYUJAPVEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.93, ALogP 3.01, HBA 7, HBD 3, PSA 107.08, QED 0.7
Compound (SMILES): COCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21
InChIKey: GPNHYZOJBDPJHZ-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.42, ALogP 3.15, HBA 8, HBD 2, PSA 100.68, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3ccc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: ADULTFGLUXZKJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 535.63, ALogP 3.52, HBA 11, HBD 1, PSA 141.85, QED 0.34
Compound (SMILES): O=C(NCCNC(=O)c1ccc(S(=O)(=O)F)cc1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: SXCHQPVYJWXHSE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 734.53, ALogP 6.42, HBA 7, HBD 3, PSA 147.74, QED 0.09
Compound (SMILES): COCCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCOC
InChIKey: LFEDLHADEYEZAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 641.63, ALogP 6.4, HBA 10, HBD 2, PSA 129.71, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCN1C(=O)N(C)c3ccc(-c4c(C)noc4C)cc3C1c1ccccc1)C(=O)N2C
InChIKey: AKIYLZCBGIIJHU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 720.87, ALogP 9.63, HBA 6, HBD 0, PSA 99.16, QED 0.14
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NKZTUIQTQVDTRI-RYUDHWBXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.37, ALogP 3.63, HBA 5, HBD 3, PSA 89.42, QED 0.58
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1c(F)cccc1F
InChIKey: ZFUJUIGBBNKLCG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 494.5, ALogP 4.78, HBA 7, HBD 2, PSA 84.21, QED 0.32
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(O[C@H]4CC[C@@H](N)CC4)cc2)CCC3)cc2sccc21
InChIKey: YDIYVBMEXMBZJY-QUPDYRNUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 38.34 nM (pChEMBL 7.420000076293945)
Descriptors: MW 514.7, ALogP 6.09, HBA 6, HBD 2, PSA 72.52, QED 0.33
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(COCCF)CC3)nc12
InChIKey: LRWUOVFGKOZKOP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 452.55, ALogP 3.37, HBA 7, HBD 1, PSA 76.16, QED 0.65
Compound (SMILES): Cc1cc2nc(N[C@H]3CCOC3)c(N3CCC(Oc4ccc(OC(F)F)cc4F)CC3)nc2cn1
InChIKey: QXXBLWFLRXPUNW-HNNXBMFYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 162.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 489.5, ALogP 4.32, HBA 8, HBD 1, PSA 81.63, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: CGECROIPOYJYHC-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 4.41, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: ILFWWLWNMVDHEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 399.41, ALogP 3.57, HBA 5, HBD 2, PSA 76.38, QED 0.81
Compound (SMILES): CCCCCCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)C)cc1
InChIKey: GUGHZGUQZCBZHP-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARg-LBD (unknown origin) expressed in HEK293 cells assessed as induction of receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 336.43, ALogP 2.91, HBA 4, HBD 3, PSA 87.66, QED 0.35
Compound (SMILES): C=CC(=O)N(C)C(=O)Cc1c[nH]c2ncnc(-c3cc(F)cc(NC(=O)c4ccc(C5CC5)cc4)c3C)c12
InChIKey: FLZYRBRDNSWQOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-IgM antibody/human IL4-stimulated CD69 cell surface expression on B cells incubated for 16 hrs by FACS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.56, ALogP 4.92, HBA 5, HBD 2, PSA 108.05, QED 0.34
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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NJAATAHHWLYECZ-KXPJEIABSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1134.35
Compound (SMILES): Cc1ccccc1CN(C)C(=O)Cc1csc(-c2cccc(F)c2)n1
InChIKey: SDMJQDSZSDWSPC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 354.45, ALogP 4.46, HBA 3, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CCOC(=O)CCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIKey: ZWAXPGDDLOUZFO-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.42, ALogP 4.43, HBA 6, HBD 2, PSA 98.14, QED 0.52
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cccnc12
InChIKey: REOHBDCKJQYOFZ-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(-c3nncn3C(C)C)n2)[nH]n1
InChIKey: GNRIHHWSJKGSQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.36, ALogP 2.6, HBA 6, HBD 3, PSA 113.41, QED 0.68
Compound (SMILES): CN1C(=O)c2ccccc2S(=O)(=O)c2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GGWZUGFTDCIFNO-JOCQHMNTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.46, ALogP 2.22, HBA 6, HBD 2, PSA 99.6, QED 0.82
Compound (SMILES): O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)C1CCCC1
InChIKey: OKQDPRMSQDTVMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 389.46, ALogP 2.54, HBA 6, HBD 2, PSA 84.19, QED 0.52
Compound (SMILES): CCc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1
InChIKey: SGVYYELHCCMXMC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.33, ALogP 2.96, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4cc[nH]n4)cc3)cc21
InChIKey: XWUXXBXEPKJMQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by ALPHAScreen assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 375.43, ALogP 3.42, HBA 3, HBD 3, PSA 90.12, QED 0.66
Compound (SMILES): CN(CCCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1
InChIKey: KQRMXSNYQGICFO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 502.64, ALogP 4.42, HBA 5, HBD 1, PSA 84.3, QED 0.37
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(F)cc2)cnc1C(=O)NC[C@@H](O)C(F)(F)F
InChIKey: HPJZDAUEHSAWEB-GFCCVEGCSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 407.35, ALogP 1.29, HBA 6, HBD 3, PSA 122.38, QED 0.51
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: IBBUOCVHTMRQOA-CPJSRVTESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 532.64, ALogP 2.92, HBA 5, HBD 4, PSA 125.63, QED 0.28
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: YYNZGLNDSZAWCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 407.56, ALogP 3.39, HBA 4, HBD 1, PSA 47.02, QED 0.8
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@@H]1C(=O)NCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: GFWXCQGWQBHGSR-ROUUACIJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 1.21, HBA 7, HBD 3, PSA 126.3, QED 0.39