lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: NOSXOCMQQISHPL-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 442.43, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: NMPGSGFXAAVWRZ-XUSCSWOFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 943.18, ALogP 2.72, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(N)n12
InChIKey: ZKXNKMALIYTLJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 204.26, ALogP 1.83, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NAHILNAHEKBGES-WOCWXWTJSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in A-375 cells
Measurement: IC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 537.9, ALogP 0.95, HBA 10, HBD 4, PSA 163.29, QED 0.26
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2F)CC1
InChIKey: GQQCWIUXTFMAMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 614.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 457.51, ALogP 3.91, HBA 4, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): C#CC1CCN(C(=O)c2cn(-c3cccc(N(C)C)c3)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIKey: UIHVTIMKCJOMQR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of LPA-induced cAMP accumulation preincubated for 30 mins followed by Eu-cAMP tracer addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.55, ALogP 3.56, HBA 6, HBD 0, PSA 64.01, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccnc5)c4)c3c2)c1
InChIKey: GIWIOFZXFSKQTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 502.53, ALogP 4.87, HBA 6, HBD 3, PSA 129.73, QED 0.31
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Cl)[nH]c12
InChIKey: KRGCJFSKRSXUCY-SFSJZPCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCCC2)co1
InChIKey: KKCBBEDKSFECOA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.42, ALogP 3.21, HBA 6, HBD 2, PSA 104.54, QED 0.75
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C2CC2)CC1
InChIKey: YLDWFCDDMIXETM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 864.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.48, ALogP 3.1, HBA 4, HBD 2, PSA 64.26, QED 0.72
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(C3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: BMYNTGJKUHAFPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 410.4, ALogP 2.27, HBA 8, HBD 1, PSA 99.28, QED 0.82
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn([C@@H](C)c4ccccc4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: XZWWEKACMFDCHL-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.38, ALogP 2.81, HBA 4, HBD 2, PSA 83.54, QED 0.54
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)ncnc4c3F)c12
InChIKey: IACCLGJZAPCQNN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.95, ALogP 4.84, HBA 7, HBD 2, PSA 90.86, QED 0.42
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BLFAIXPYVCRLSD-IBSUAFAJSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 930.23, ALogP 6.63, HBA 13, HBD 3, PSA 187.59, QED 0.14
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccccc5)cc34)C2)cc1
InChIKey: YBGJWKYWOKTFNI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.59, ALogP 4.07, HBA 7, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): COC(=O)c1ccc(-c2cc(F)cc([C@H]3N(C(=O)OC(C)(C)C)CC[C@]34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: BLSQGQUYHGMBDP-MXBOTTGLSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) transfected in HEK293T cells incubated for 20 hrs by luciferase reporter assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 594.66, ALogP 5.25, HBA 7, HBD 1, PSA 119.08, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: SOMPBPFAUOADFJ-VTAUDTNQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1457.81
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CCN(C)C
InChIKey: JHPKNMBRADITKN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.94, ALogP 4.23, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCn1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1
InChIKey: PWWDAQIFNSFOTB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.43, ALogP 3.83, HBA 7, HBD 2, PSA 114.37, QED 0.39
Compound (SMILES): C[C@H](C[C@H](Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: PQTKJYVVNLOQQG-SHXZSPBBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.7, ALogP 4.92, HBA 4, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): Cc1cc(-c2cccc(NCc3ccc(Cl)c(Cl)c3)c2)ccc1C(=O)N[C@@H](C)C(=O)O
InChIKey: MKWHXHVFTPTNIH-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 transfected in CHO cells incubated for 120 mins by [gamma-35S]GTP binding assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 457.36, ALogP 5.78, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): COc1ccc2c(C3=C(c4ccccc4F)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: FKYWDWYPVHPBJU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 10850 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.47, ALogP 3.64, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): Cn1ncc2c(NCC3CC3(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: QXPYYQQPTYTJEU-PYMCNQPYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.41, ALogP 2.54, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): N#CC(C#N)=Cc1cn(Cc2ccc(I)cc2)c2ccccc12
InChIKey: QMFFOURMHQBKKZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 409.23, ALogP 4.72, HBA 3, HBD 0, PSA 52.51, QED 0.46
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C(N)=O)c1
InChIKey: LLURIYDBKUPAAA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 382.42, ALogP 3.42, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: NPJLFKUSWFFZLW-JOCHJYFZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 561.09, ALogP 4.79, HBA 9, HBD 1, PSA 84.75, QED 0.35
Compound (SMILES): O=C(Cc1cccc(I)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: NGEALSDFFYSMRL-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 515.28, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLXNRQYLAVQFEJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.42, ALogP 4.73, HBA 4, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): COc1cc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1O
InChIKey: XQIIKHHHBXHMHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 560.61, ALogP 1.79, HBA 9, HBD 4, PSA 191.35, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(N(C)S(C)(=O)=O)c4)c3c2)cc1
InChIKey: IUOZHTCCWOQBDU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.63, ALogP 3.77, HBA 6, HBD 2, PSA 99.57, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)OCCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: JEBQHIDJYQKQNE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.54, ALogP 2.92, HBA 7, HBD 1, PSA 126.16, QED 0.59
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(CC(=O)O)cn2)cc1Nc1ccccc1Cl
InChIKey: XPTPMWBIGLQDFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 397.82, ALogP 3.34, HBA 6, HBD 4, PSA 130.23, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1
InChIKey: NYUKWZVNFPCSLI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 339.4, ALogP 2.02, HBA 8, HBD 3, PSA 102.91, QED 0.63
Compound (SMILES): Cl.N[C@@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCC3)C1
InChIKey: DRFMFDMGSZBDTP-VEIFNGETSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 441.58, ALogP 4.45, HBA 5, HBD 2, PSA 84.14, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCN(CCCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: LVQQBIIJPUYOIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.89, ALogP 10.8, HBA 3, HBD 0, PSA 21.7, QED 0.1
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LEBHTDYMZAMEEI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.87, ALogP 1.52, HBA 7, HBD 3, PSA 145.46, QED 0.42
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIKey: PENDNONREBJGCA-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 6 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 346.84, ALogP 1.16, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Br)ccn4)nn3)s2)cc1
InChIKey: RSVSWAQVEIMKQG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 519.41, ALogP 2.88, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NC(=O)C14CC5CC(CC(C5)C1)C4)(C3)C2)N1Cc2ccc(F)cc2C1
InChIKey: KDCKDFTXMPMFMU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.68, ALogP 4.68, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): O=C1OC(Cn2c(-c3ccc4ccccc4c3)n[nH]c2=S)c2ccccc21
InChIKey: JDJGELMYVKDQNG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.44, ALogP 4.67, HBA 5, HBD 1, PSA 59.91, QED 0.42
Compound (SMILES): O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)CC[C@H]1O
InChIKey: CNUAHKCIKMUMRM-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.74, ALogP 2.83, HBA 7, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1-c1cnn(CCC#N)c1
InChIKey: HDHFSJKBCCIERR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 41869 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.38, ALogP 2.15, HBA 7, HBD 1, PSA 88.65, QED 0.91
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3C2CCCC2)c(=O)[nH]1
InChIKey: SUJIBUUZBLLTLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 509.61, ALogP 4.84, HBA 5, HBD 3, PSA 104.68, QED 0.32
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
InChIKey: MXRUTZNINHIVTE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 571.57, ALogP 5.84, HBA 8, HBD 3, PSA 130.64, QED 0.23
Compound (SMILES): Nc1nc2ccn(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: LZZCXJUHJZQKEB-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 457.44, ALogP 0.82, HBA 8, HBD 5, PSA 189.63, QED 0.26
Compound (SMILES): OCCNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: YLFHWJKASJGQOE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 460.34, ALogP 3.59, HBA 9, HBD 4, PSA 120.77, QED 0.39
Compound (SMILES): O=C1NC(N[C@@H]2COCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-WNIKWDQDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(C)nc2cc(C(N)=O)ccc21
InChIKey: YBPUSZUSCLCHSF-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.63, ALogP 2.93, HBA 10, HBD 3, PSA 177.97, QED 0.22
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: FGCJEVWDLATQGD-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.38, ALogP 3.18, HBA 6, HBD 1, PSA 87.39, QED 0.87
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1c(F)cccc1F
InChIKey: BAPONQPCXLRZQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 375.38, ALogP 4.6, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCNCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KDNZXPIBYGLZSF-QCUYGVNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.45, ALogP -1.53, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3cc(OC)ccc3c2)c(F)c1
InChIKey: CZPYLJAUUIDPCZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 338.38, ALogP 5.23, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CNC(=O)NCCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: QQGBVSSFUYPMPW-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.66, ALogP -0.72, HBA 12, HBD 5, PSA 188.92, QED 0.22
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: MFAVXSAHTAKLRF-SFCXHYMASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 803.39, ALogP 6.55, HBA 10, HBD 3, PSA 150.68, QED 0.1
Compound (SMILES): CNCCN(C)Cc1cncc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1
InChIKey: VMIKTYCHSCYQBD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.51, ALogP 2.3, HBA 5, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: DATRLTNBZWRBPI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.52, ALogP 4.34, HBA 6, HBD 2, PSA 83.04, QED 0.5
Compound (SMILES): C=CCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: JQGACRKFGZFEGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.52, ALogP 5.21, HBA 4, HBD 1, PSA 41.93, QED 0.45
Compound (SMILES): Cn1ncc2c(NC3CC(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: VQNKLBWLQSOGND-PIMMBPRGSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 355.42, ALogP 2.39, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIKey: RISVGWCFLKIQSW-KSFYIVLOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1241.65 nM (pChEMBL 5.909999847412109)
Descriptors: MW 604.08, ALogP 4.18, HBA 7, HBD 6, PSA 140.3, QED 0.12
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)c2ccc(NC(=O)N[C@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)C1
InChIKey: FDTNULQTBRRSAI-YAXWYXABSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 526.7, ALogP 5.42, HBA 3, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CCOCC3)nc21
InChIKey: MRHSTJSOJUEKST-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.42, ALogP 2.44, HBA 9, HBD 3, PSA 115.8, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cccc(C)c3)nc2C)ccc1OC
InChIKey: OEDOZOLAOAXOAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.65, ALogP 4.65, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): CCC(C)C(=O)N1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: QOZLXKWDKAWAJS-MGLIASHWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 637.88, ALogP 6.41, HBA 4, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(F)cc3)cc2)cc1
InChIKey: NSBUFYDETVPHMH-PMERELPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 566.63, ALogP 5.05, HBA 5, HBD 3, PSA 113.76, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2C)ccc1OC
InChIKey: JBOPUSYCDVECQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 533.67, ALogP 4.36, HBA 8, HBD 1, PSA 107.06, QED 0.39
Compound (SMILES): O=C1NC(NCc2ccccc2OC(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OITUSVUYZAXFTD-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.4, ALogP 3.81, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(CNCC(O)CNC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: SIQBNBDAWQXJFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.62, ALogP 4.77, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): COC(=O)c1nc(N)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: KZLYQPMEODCXIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.67, ALogP 0.99, HBA 7, HBD 1, PSA 100.1, QED 0.82
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: VREUVWWSISDHAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.4, ALogP 5.69, HBA 5, HBD 2, PSA 79.8, QED 0.38
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1cncnc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: ARHDIJOWZZLNNS-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.41, ALogP 4.74, HBA 4, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)c2cc3cc(Oc4ccc(Cl)c(Cl)c4)ccc3[nH]2)c1
InChIKey: SITXYIQWTUNFHR-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 17700 nM (pChEMBL 4.75)
Descriptors: MW 491.35, ALogP 5.39, HBA 5, HBD 2, PSA 97.49, QED 0.38
Compound (SMILES): Cl.O=C(NC(C1CCCCN1)P(=O)(O)O)c1cc2ccccc2s1
InChIKey: FXDGVKBIWHXOID-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial metallo-beta-lactamase NDM-1 preincubated for 5 mins followed by imipenem addition by spectrophotometer analysis
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 354.37, ALogP 2.28, HBA 4, HBD 4, PSA 98.66, QED 0.63
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIKey: ABZXRAQIVBXXPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 396.35 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.64, ALogP 4.76, HBA 6, HBD 1, PSA 62.75, QED 0.38
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1Br
InChIKey: QTQQLLXQVBRMJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 431.23, ALogP 3.21, HBA 7, HBD 2, PSA 111.86, QED 0.51
Compound (SMILES): O=C(NCCCCO)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: VGMGLXROFKQVGL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 441.57, ALogP 2.71, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: NAWPXXKZQMDSHA-UNEWFSDZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.45, ALogP 1.85, HBA 4, HBD 2, PSA 101.73, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2cccc(-c3ccccc3)c2)CC1
InChIKey: KLCDWOVKIZMAPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cccnc2F)cc1Cl
InChIKey: XZEPNLYENYZXCD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 232.65, ALogP 3.41, HBA 2, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)cc1
InChIKey: AJQFZBWXNWZDPH-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.37, ALogP 2.47, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2F)=C1C
InChIKey: SGLMAAVBWPIREL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.89, ALogP 4.46, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CN)C(=O)NCc1ccccc1Cl
InChIKey: KQZIIVGAEDLVIH-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.01, ALogP 4.74, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCN(CCO)CC4)cc1F)(C3)C2
InChIKey: ZSFUHZWXHWXOJY-LRBJVWHZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 472.61, ALogP 3.45, HBA 4, HBD 3, PSA 84.91, QED 0.61
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZQTFNRCGHAAYJZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.56, ALogP 3.64, HBA 5, HBD 2, PSA 119.43, QED 0.27
Compound (SMILES): O=C(N[C@@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
InChIKey: WTIFKSFIQUZRRN-JXGKSYOJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human DOR assessed as inhibition constant
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 554.43, ALogP 4.02, HBA 4, HBD 2, PSA 61.8, QED 0.44
Compound (SMILES): [O-][n+]1cccc(CCOc2cccc3ccccc23)c1
InChIKey: STUDSXIMTDIHCO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.31, ALogP 3.09, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)B(O)OC2
InChIKey: CKFBETOZPBRHSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 350.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 174.96
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: VMYFUMGWBVWCSU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 9397.23 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.98, ALogP 2.79, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1
InChIKey: OLDRYSNASSVDEG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Ig-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) protein-protein interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.5, ALogP 3.86, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2F)CC1)c1n[nH]c2ccccc12
InChIKey: YLGXHKHIKDCOIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 395.48, ALogP 3.03, HBA 4, HBD 2, PSA 64.26, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: GEPXKKLRMYWXND-ICUGJSFKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 385.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 477.51, ALogP -0.06, HBA 11, HBD 2, PSA 168.52, QED 0.4
Compound (SMILES): CCn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: ACWSXEQLWLKUFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 365.36, ALogP 2.19, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): CNC(=O)Nc1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIKey: IVTMJHXAJSJIJB-GRXQJBFDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 508.5, ALogP -0.18, HBA 12, HBD 6, PSA 207.36, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: XUYBQHLLQLBEMP-GWVTULHFSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2130.57
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: QWBLRTCRXZETHI-GGYWPGCISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 158.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 569.49, ALogP 4.73, HBA 8, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(S(C)(=O)=O)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: ITYMIRGASNNRFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.54, ALogP 2.92, HBA 6, HBD 1, PSA 121.29, QED 0.61
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(-c3ccccc3)c[nH]c12
InChIKey: WHIHUZRRIYQILU-QJKPNLTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 15.02 nM (pChEMBL 7.820000171661377)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAPLBXQJQBSWSA-IJHMEDHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells co-expressing SmBiT-beta-arrestin2 preincubated with compound for 10 mins followed by CXCL12 stimulation and measured for 120 mins by beta-arrestin2 recruitment based NanoBiT assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 957.2, ALogP -2.83, HBA 12, HBD 17, PSA 429.55, QED 0.02