lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(CC)n3)c2)nc1C
InChIKey: YEHITLDGZGGQAN-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.51, ALogP 3, HBA 9, HBD 2, PSA 136.31, QED 0.47
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccccc2)c2ccccc12
InChIKey: WNFFXOITNQAVLG-RVDMUPIBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 359.39, ALogP 3.36, HBA 5, HBD 1, PSA 84.12, QED 0.43
Compound (SMILES): Nc1cccc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)c1
InChIKey: NKRFEKCLNDSTNO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 350.37, ALogP 4.7, HBA 3, HBD 3, PSA 66.73, QED 0.47
Compound (SMILES): C[C@H]1CCN1C(=O)c1ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2c1
InChIKey: WFFWCVAVKLHLGB-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 403.51, ALogP 1.7, HBA 6, HBD 1, PSA 95.5, QED 0.83
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnc(C(F)(F)F)cc2C)s1
InChIKey: ZVKWHZCDGZRFAX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.39, ALogP 3.89, HBA 7, HBD 1, PSA 89.89, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(Cc3cn[nH]c3)ccc2OC)c1
InChIKey: YZENDRHFEHRDHO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 295.34, ALogP 3.08, HBA 4, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2cccnc2Cl)c1
InChIKey: DXDZHGQCVBBTIR-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.81
Compound (SMILES): Cc1ccc(C2C3=C(CCCC3=O)Nc3cc([N+](=O)[O-])ccc3N2C(=O)CCl)cc1
InChIKey: HWZDEICJYBPOQZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 425.87, ALogP 4.65, HBA 5, HBD 1, PSA 92.55, QED 0.44
Compound (SMILES): CN(C)C/C=C/S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: XFMDVDMGYHBHQV-VZUCSPMQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 1 hrs in presence of ATP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 363.48, ALogP 2.19, HBA 4, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCCC1C(=O)NN
InChIKey: TWUANFUAXURABD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 508.02, ALogP 4.8, HBA 6, HBD 2, PSA 86.05, QED 0.28
Compound (SMILES): N#Cc1ccc(N(CCSCc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: XJCWYJQMBUWFDG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.6501 nM (pChEMBL 9.1899995803833)
Descriptors: MW 351.44, ALogP 3.06, HBA 7, HBD 1, PSA 77.97, QED 0.66
Compound (SMILES): CC(F)(F)C(=O)NC12CC(NC3=C(Cl)C(=O)c4cccnc4C3=O)(C1)C2
InChIKey: WAMZKBAOGFIKSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.77, ALogP 1.95, HBA 5, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccc(F)cc3)c2)cc1F
InChIKey: OHVWXVDXHOPOLT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 292.29, ALogP 4.57, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(C)nc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)c3ccnn23)c(F)c1
InChIKey: LHBBGNUOZGONQB-XMMPIXPASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length N-terminal his6-tagged human recombinant SHP2 phosphatase activity using DiFMUP as substrate incubated for 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.54, ALogP 4.39, HBA 6, HBD 1, PSA 72.34, QED 0.5
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(NCC(C)C)n1
InChIKey: JYDDZHVWLDZGJX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human FLT3 (564 to end residues) expressed in Sf21 cells using biotinylated-Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 60 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.54, ALogP 2.62, HBA 8, HBD 2, PSA 110.61, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(c3ncc(C(=O)Nc4ccccc4)c(N)n3)CC2)cc1
InChIKey: UKJNDRGAEJOHMX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 2.65, HBA 7, HBD 2, PSA 96.61, QED 0.67
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1ccn[nH]1
InChIKey: BVJVUANMJAFTAZ-MFOYZWKCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.34, ALogP 3.79, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N(C)CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2Cl)cccc1-c1ccccc1
InChIKey: QPPUUMZIBUMWLE-GKQLRZBTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of GST-tagged PD-1 (unknown origin)/His-tagged PD-L1 (unknown origin) interaction by HTRF binding assay relative to control
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 863.52, ALogP 8, HBA 8, HBD 3, PSA 136.03, QED 0.07
Compound (SMILES): COc1cccc(-c2nc(Cc3ccc(CCO)cc3)ccc2OC(F)F)c1
InChIKey: MPDXWNSRSCYTCR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.41, ALogP 4.48, HBA 4, HBD 1, PSA 51.58, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NCC(N)=O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SZFZXFNHONJXGG-JTZMCQEISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [35S]MK-0677 from human GHSR1a expressed in HEK293 cell membrane by filter binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3244.72
Compound (SMILES): Fc1ccc(CCCC(c2ccc(F)cc2)c2c[nH]cn2)cc1
InChIKey: KVSHYTNSIFQLRL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 629.51 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.36, ALogP 4.84, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCNC)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: IPKOTWUYIAGZGD-IBGZPJMESA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.64, ALogP 3.5, HBA 10, HBD 3, PSA 148.34, QED 0.22
Compound (SMILES): O=C(Nc1scnc1C(=O)NCc1cccc(C(F)(F)F)n1)c1cc(Cl)c(O)c(Cl)c1
InChIKey: VZNYRIJFBOVMCY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.28, ALogP 4.75, HBA 6, HBD 3, PSA 104.21, QED 0.48
Compound (SMILES): Cc1cc(S(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](CN2CCOCC2)C3)n(C)n1
InChIKey: NRCPSBWYWSWPLA-MUJYYYPQSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of human EBP isolated from HEK293T cells assessed as reduction in dihydrolathosterol-d5 formation using zymosterol-d5 as substrate pre incubated for 30 mins followed by substrate addition and incubated at 37 degC for 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 368.5, ALogP 0.99, HBA 6, HBD 0, PSA 67.67, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(-c3cccc(N)c3)cc(C(=O)O)nc12
InChIKey: ZSDPUHQSDDRLLO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.39, ALogP 2.55, HBA 5, HBD 3, PSA 122.38, QED 0.62
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c(S(C)(=O)=O)csc12
InChIKey: XVYFQVDAPFPTBT-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.54, ALogP 3.47, HBA 7, HBD 1, PSA 88.18, QED 0.54
Compound (SMILES): CCCC[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KYVADSDPTQDKGQ-ZVLLIXQISA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 806.02, ALogP 6.27, HBA 5, HBD 3, PSA 127.92, QED 0.14
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc(F)cc4)cccc32)c(Cl)cc1CNCCO
InChIKey: YHKMWTNRVCQCRH-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.92, ALogP 4.7, HBA 5, HBD 2, PSA 63.61, QED 0.5
Compound (SMILES): O=C(Nc1sc(C(F)(F)F)nc1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)c1
InChIKey: GHJFQRPGPHCJLK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 574.29, ALogP 6.26, HBA 6, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): N/C(=N\c1cccs1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: GUMIDUAJPDZETP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 252.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.38, ALogP 3.86, HBA 6, HBD 2, PSA 96.66, QED 0.47
Compound (SMILES): CCCCCC#CCOP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: WGGKNUPGZDJFBM-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 444.49, ALogP 6.38, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): COc1ccc2sc3nncn3c2c1
InChIKey: FEDGPCZYTWHFKH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)c1ccccc1O
InChIKey: YGXBLGVSQHNXGQ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 339.78, ALogP 5.09, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(F)c(Cl)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: VVVFQDQHMSANCV-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 42160 nM (pChEMBL 4.380000114440918)
Descriptors: MW 385.74, ALogP 2.88, HBA 6, HBD 2, PSA 120.9, QED 0.71
Compound (SMILES): C#CCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: IZLWVIKZCWZSOF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3AR incubated for 30 mins
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.51, ALogP 0.93, HBA 10, HBD 1, PSA 133.77, QED 0.21
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(C#N)CCOCC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZYOSYPWTRUISOS-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.5, ALogP 2.88, HBA 8, HBD 1, PSA 99.95, QED 0.71
Compound (SMILES): CCC(=O)NCc1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: PHMNXPVWXUCMGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 484.65, ALogP 3.04, HBA 8, HBD 2, PSA 91.85, QED 0.47
Compound (SMILES): Cn1cc(C#N)c2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cc4)C3)ccc21
InChIKey: ZNYNOWBOZYNZHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.44, ALogP 4.29, HBA 4, HBD 1, PSA 70.29, QED 0.64
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc([C@H]3CCCO3)cc2)cc1.Cl
InChIKey: JOLYJKOOSYIUJC-QTQBYMDSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.63, ALogP 5.1, HBA 5, HBD 1, PSA 77.68, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCC(=O)O)c1
InChIKey: XFNPIQNVXOOPKB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 530.98, ALogP 6.35, HBA 5, HBD 2, PSA 91.58, QED 0.23
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4cccc(NC(=O)c5ccccc5)c4C)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: BAKVIQQHCOACDF-SSEXGKCCSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 643.79, ALogP 6, HBA 9, HBD 2, PSA 104.62, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(S(=O)(=O)c4ccccc4)cc3)cn21
InChIKey: ZWHXRIXYOCWMHQ-ZGXWSNOMSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.49, ALogP 0.9, HBA 8, HBD 4, PSA 149.95, QED 0.43
Compound (SMILES): O=c1c2cc(-c3ccccc3-c3nn[nH]n3)ccc2nc(-c2cccs2)n1Cc1ccc(Cl)cc1
InChIKey: PLXMJRQCORBOIN-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: Inhibition of Schistosoma japonicum GST by spectrophotometric analysis
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 496.98, ALogP 5.67, HBA 7, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)CC1
InChIKey: XHJWKXYFMDRCTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.39, ALogP 2.93, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N(C)C)cc3)n2)cc1OC
InChIKey: ASOKCJTUFSVGAL-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.46, ALogP 2.43, HBA 7, HBD 1, PSA 106.79, QED 0.59
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CC7(CC(Nc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)C6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: ANFFPFFAJDSUIN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 847.93, ALogP 4.53, HBA 12, HBD 2, PSA 189.03, QED 0.22
Compound (SMILES): CS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC3CCN(Cc4ccccc4)CC3)c2)ccc2c1CCC2
InChIKey: IGXDZKDVQUIADY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 3 hrs
Measurement: IC50 <= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 520.66, ALogP 4.36, HBA 6, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)cc2)cc1OC
InChIKey: AQEUHMVXNPPABI-KHOVPCMASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 720.65, ALogP 6.25, HBA 9, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PQPLSRXKNYIIPW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 611.34, ALogP 6.3, HBA 5, HBD 1, PSA 68.92, QED 0.21
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: WGYGPIXPXCENCU-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 461.5, ALogP 1.44, HBA 8, HBD 5, PSA 180.4, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)Cc1nn(C([2H])([2H])[2H])nc1-2
InChIKey: MVSHIEBIQWJDRW-WTJPRRJNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 431.5, ALogP 3.51, HBA 8, HBD 2, PSA 105.04, QED 0.58
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)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@@H](C)O)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: DCXHHJBCXOPIDF-UDPZDISYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 2118.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCCC(C)C3)nc2N1C1CCCC1
InChIKey: MIRVHAMRCDOLJQ-PIFIWZBESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 561.73, ALogP 4.35, HBA 8, HBD 1, PSA 94.14, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n(C)n2)cc1Cl
InChIKey: JSBHRCRKXIWCSP-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 381.82, ALogP 3.88, HBA 5, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cc(-c2ncc[nH]2)ccc1OCc1ccc(C(F)(F)F)cc1
InChIKey: KVBZBOFHPSXVJH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 461.44, ALogP 5.66, HBA 3, HBD 2, PSA 67.01, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)CCc3ccc(Br)cc3)CC2)cn1
InChIKey: NSFWSKALLMZZAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.32, ALogP 2.77, HBA 4, HBD 0, PSA 62.74, QED 0.73
Compound (SMILES): Fc1ccccc1Cn1cc(Cc2c[nH]nn2)c2ccccc21
InChIKey: FLUSFLVGGVLYAE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7227.7 nM (pChEMBL 5.139999866485596)
Descriptors: MW 306.34, ALogP 3.54, HBA 3, HBD 1, PSA 46.5, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)ccc1NC(=O)c1c(C)cccc1Cl
InChIKey: BXXLMWYCUIMHKI-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.03, ALogP 4.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc3c(c1)CCN3Cc1ccc(F)cc1)C(=O)C2
InChIKey: KOMNRJZNTBOCLX-OPEAARRCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 456.58, ALogP 4.53, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC3CCOCC3)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC4CCOCC4)cc3Cl)ncnc12
InChIKey: GOROXUQXXAGJRQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HTRF assay
Measurement: IC50 = 59.68 nM (pChEMBL 7.21999979019165)
Descriptors: MW 975.97, ALogP 11.72, HBA 12, HBD 2, PSA 152.8, QED 0.08
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: WIRYPTJCDMKAIN-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 424.7, ALogP 4.86, HBA 4, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)c(Cl)cn1)N1C2CCC1c1c[nH]c(=O)c(F)c1C2
InChIKey: OCKWCYDJKVQHPO-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 383.21, ALogP 3.51, HBA 3, HBD 2, PSA 78.09, QED 0.79
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(N4CCSCC4)cc3)n2)cc1
InChIKey: PVCBQYULDASSAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.56, ALogP 4.51, HBA 7, HBD 2, PSA 67.07, QED 0.49
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)N(Cc1ccccc1)/C(=C/C(C)=O)S2
InChIKey: GZGBLJGZDWZONO-HAHDFKILSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 424.57, ALogP 5.9, HBA 5, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccc(=O)oc3c2)cc1)c1cc(-c2cccc([N+](=O)[O-])c2)on1
InChIKey: LGKMCZNNYDYYSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 469.41, ALogP 5.4, HBA 8, HBD 1, PSA 137.71, QED 0.2
Compound (SMILES): CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@H]3[C@H](C)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: IYENJNLJCSMGML-UKWCPTHLSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 30 mins by SEAP reporter gene based assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 527.77, ALogP 3.89, HBA 5, HBD 4, PSA 123.93, QED 0.36
Compound (SMILES): Cn1cnc2ccc(/C=C/c3ccccc3)cc2c1=O
InChIKey: AIJNJLMINZWEDY-BQYQJAHWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 112000 nM (pChEMBL 3.950000047683716)
Descriptors: MW 262.31, ALogP 3.1, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(C=C(C)C)c(C#N)c3)c(Cl)c2)cc1
InChIKey: ZYSGHQYIUOGVGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 527.47, ALogP 6.93, HBA 4, HBD 1, PSA 87.03, QED 0.36
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(C(F)(F)F)c3)cc2c1
InChIKey: XZQUCIDBOLJFHA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.36, ALogP 4.69, HBA 4, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3F)ccc21
InChIKey: VCIGAEJLDFJCIE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 464.55, ALogP 5.27, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(N5CCOCC5)cc4)c3c2)cc1
InChIKey: QPUQVTBYFUQSER-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.6, ALogP 4.21, HBA 6, HBD 2, PSA 74.66, QED 0.41
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](C)(c4ccc5nccn5c4)NC3=O)cc21)C(C)(C)C
InChIKey: LMIUWUCSJGUQPC-JBEBIEQOSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 430.51, ALogP 3.38, HBA 6, HBD 2, PSA 96.55, QED 0.52
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(F)(F)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: ZIMGGQJRYIYODP-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 508.48, ALogP 3.11, HBA 8, HBD 2, PSA 136.06, QED 0.45
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCNC1)S(=O)(=O)c1ccc(O)cc1
InChIKey: IBZXXQSXINCLJJ-FGCOXFRFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 489.64, ALogP 1.74, HBA 6, HBD 4, PSA 118.97, QED 0.38
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)Nc1ccccc1
InChIKey: YGEMVRMLECGIRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by kinase glo detection reagent based assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 579.06, ALogP 4.36, HBA 9, HBD 2, PSA 135.94, QED 0.2
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)/C=C/c3ccccc3)c(O)ccc12
InChIKey: NUFMRAGYAQUWFI-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 321.33, ALogP 3.46, HBA 4, HBD 2, PSA 79.54, QED 0.44
Compound (SMILES): CCCCNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: YNRFNQXNQSXMBE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 158.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.22, ALogP 3.14, HBA 6, HBD 4, PSA 124.67, QED 0.19
Compound (SMILES): C=C(COC(C)=O)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: SPIPOTMETQQJMD-VQTJNVASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.51, ALogP 5.39, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: MREGZYIBCQDRSY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 525.56, ALogP 3.78, HBA 8, HBD 2, PSA 97.84, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@@H](O)[C@@H]4C)nc3n2)c(F)c1
InChIKey: OBPXUJPBYNKUMK-MGPLVRAMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 446.46, ALogP 1.02, HBA 8, HBD 3, PSA 137.41, QED 0.53
Compound (SMILES): COc1ccc(-c2onc(C(=O)Nc3c(C)n(C)n(-c4ccccc4F)c3=O)c2C)cc1
InChIKey: JLMNMARWXFCWNB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.44, ALogP 3.85, HBA 7, HBD 1, PSA 91.29, QED 0.51
Compound (SMILES): Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
InChIKey: DGDUGLCJDSJQMR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 757.33, ALogP 7.3, HBA 10, HBD 1, PSA 99.57, QED 0.2
Compound (SMILES): O=c1[nH]cnc2ccc(CCc3ccccc3)cc12
InChIKey: FLZMECRIDUHSRV-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 250.3, ALogP 2.71, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3ccc(F)cc3)c(N)n2)CC1
InChIKey: TWYZXZGLPBGUGD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.39, ALogP 1.77, HBA 6, HBD 3, PSA 110.16, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2nc3ccccc3s2)n1
InChIKey: GUEYGWBMMOGCGK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR incubated for 10 mins in presence of NADPH by absorbance based analysis
Measurement: IC50 = 369.8 nM (pChEMBL 6.429999828338623)
Descriptors: MW 346.42, ALogP 3.41, HBA 7, HBD 2, PSA 95.64, QED 0.51
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc([N+](=O)[O-])cc4)nn(C4CCCC4)c3c2)cc1
InChIKey: VCRYDMAMBACGOW-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 499.57, ALogP 6.88, HBA 6, HBD 1, PSA 107.49, QED 0.2
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3ccn(C)c3c2)s1
InChIKey: DRBOQJVBQJUYMG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.45, ALogP 3.66, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CN1CCN(CCNC(=O)OCC#Cc2ccc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: JNORBIJKJZRSDQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 605.74, ALogP 3.91, HBA 10, HBD 1, PSA 97.64, QED 0.27
Compound (SMILES): O=C(NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: ZOLIYHKIBNXSAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.38, ALogP 5.92, HBA 5, HBD 2, PSA 80.05, QED 0.33
Compound (SMILES): Cc1oc(C)c(S(N)(=O)=O)c1C(=O)O
InChIKey: YPWRJNLSEWKOGW-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 using IPM as substrate incubated for 5 mins
Measurement: Ki = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 219.22, ALogP 0.24, HBA 4, HBD 2, PSA 110.6, QED 0.74
Compound (SMILES): Cn1ncc2c(NC3(C)CCCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: GVOWTEGYSKWNGK-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.49, ALogP 3.22, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OCc3nccn3C)c(OC)c2)cc1OC
InChIKey: RLICPEOQCJBSLS-IBGZPJMESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 584.58, ALogP 4.94, HBA 11, HBD 1, PSA 131.48, QED 0.2
Compound (SMILES): CC1(N)CCN(c2cnc3c(N4CCCc5ccccc54)n[nH]c3n2)CC1
InChIKey: DEGBOULGTZYYTD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.47, ALogP 2.75, HBA 6, HBD 2, PSA 86.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZZXKKUJLZFJOCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.43, ALogP 6.3, HBA 5, HBD 1, PSA 84.66, QED 0.28
Compound (SMILES): C=CC(=O)N1CCN(c2nc(NCCN(C)C)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: UVANRYULYFAPIB-QHCPKHFHSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.68, ALogP 4.19, HBA 8, HBD 1, PSA 93.32, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CC#N)n2)sn1
InChIKey: NFYDBBVZKANMEX-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 355.47, ALogP 2.47, HBA 8, HBD 1, PSA 80.97, QED 0.84
Compound (SMILES): CN(C)C(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: CQEZDAUPMCRMAB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 491.38, ALogP 5.32, HBA 6, HBD 0, PSA 68.32, QED 0.33