lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC3(N)CC3)nc21
InChIKey: KWKUQIGZCGTGDS-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 = 2467 nM (pChEMBL 5.610000133514404)
Descriptors: MW 378.36, ALogP 2.42, HBA 8, HBD 3, PSA 106.57, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2c(O)cccc21
InChIKey: YYGLODWQUMPWFP-MLPAPPSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of C-terminal His-tagged truncated form of human tyrosinase (1 to 456 residues) expressed in HEK293T cells using L-DOPA as substrate assessed as inhibition constant incubated for 1 hr by microplate reader analysis
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: NNRSLYWHUKPYNM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.47, ALogP 4.29, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): CO[C@H]1CC[C@H](CN2CCC(c3ccc4c(c3Cl)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIKey: JOMNZMVEISIJKL-MYKGNVCDSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 488.03, ALogP 3.49, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CNc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: DHICLAZXDLRRFW-SOIKWTOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 468.54, ALogP 2.46, HBA 11, HBD 5, PSA 141.49, QED 0.27
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CCC(=O)C[C@@H]12.[Na+]
InChIKey: IANMEFOSTJUYER-HUWNRTSNSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation of intracellular cAMP production incubated for 1 hr by HTR-FRET assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.67, ALogP 4.67, HBA 5, HBD 2, PSA 100.9, QED 0.55
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(C)C
InChIKey: XDGWXTZHZSHZBC-QPSCCSFWSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 371.48, ALogP 0.03, HBA 6, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@@H](O)CN2CCc3cccc(C(=O)O)c32)c1
InChIKey: PKASBNFVFWUNOA-RPBOFIJWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.56, ALogP 4.66, HBA 5, HBD 3, PSA 96.02, QED 0.5
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(OC(=O)N1CCNCC1)(C3)C2)N1Cc2ccccc2C1
InChIKey: BKJIFRWLCXKWRT-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.57, ALogP 2.25, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](OC(=O)Cn5ncn(-c6ccc(F)cc6)c5=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: TYPLITLLZBGXGF-UAXPXNTJSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZI8
Assay: Binding affinity to human recombinant IGF2BP1 assessed as dissociation constant by microscale thermophoresis analysis
Measurement: Kd = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 777.89, ALogP 4.24, HBA 13, HBD 2, PSA 184.09, QED 0.21
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCN(c4cccc(OCc5ccc(Cl)c6cc(F)oc56)n4)C=N3)n(C[C@@H]3CCO3)c2c1
InChIKey: VVCQFMGZKSIXSW-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 623.02, ALogP 5.44, HBA 10, HBD 1, PSA 118.45, QED 0.23
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCCCCC)c3CN1CC2
InChIKey: ISHULLMLYOWDJR-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 467.65, ALogP 6.67, HBA 5, HBD 2, PSA 62.16, QED 0.34
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): C/C(=C\c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: OYWOTPQUBJKMEN-OUKQBFOZSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at full length human RXR beta expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 305.33, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(Nc2cc(Cl)nc3c2ncn3C2CCCCC2)cc1)N1CCCC1
InChIKey: SJEJMZXNEVFBLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460, ALogP 5.12, HBA 6, HBD 1, PSA 80.12, QED 0.54
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(c2nc(-c3ccccc3)no2)C1
InChIKey: PLOJTCFQYWDZPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.12, HBA 4, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): Clc1ccc2c(c1)OC1(C=C2)CCNCC1
InChIKey: OSLHZPLWTXHOAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 235.71, ALogP 2.87, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): C[C@@H]1C=C(c2c[nH]c3ncccc23)CNC1
InChIKey: HNDPIXZRQWKEFZ-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 213.28, ALogP 2.19, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CN1CCN(c2cccc(NC(=O)c3ccc(COCCC4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)cc3)c2)CC1
InChIKey: QSHSEAAWWVWPJG-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 653.85, ALogP 5.55, HBA 9, HBD 2, PSA 102.93, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1Cl)N2
InChIKey: HLEVRSLETWDQBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 539.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 376.87, ALogP 3.52, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): COc1cc(-c2cnc3cc(Nc4cccc(N5CCOCC5)c4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: UGMDEPACJFWQTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 549.58, ALogP 5.08, HBA 8, HBD 2, PSA 89.36, QED 0.3
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](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)C[C@@H](O)[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: SBCMKKFTXRBACH-URWOFZDBSA-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 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1850.25
Compound (SMILES): NC(=O)C[C@@H](C#Cc1c(F)cccc1F)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: PKOMXOZRYWHXFF-VGSWGCGISA-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 = 10757 nM (pChEMBL 4.96999979019165)
Descriptors: MW 549.5, ALogP 3.3, HBA 4, HBD 2, PSA 101.73, QED 0.41
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ncccn3)nn2)ccc1Cl
InChIKey: XSJRFPPGWLDKML-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 352.73, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ASJXEBYBBRGWKT-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 350.34, ALogP 3.26, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCOCC4)nc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: IHGXAQZJQCNSGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.6, ALogP 5.27, HBA 8, HBD 2, PSA 105.41, QED 0.32
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(OC(F)(F)F)cc4Cl)c3Cl)CC2=O)CCO1
InChIKey: HWDKHYOFKYPMLL-QIPPXTIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 1588 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.37, ALogP 6.1, HBA 4, HBD 2, PSA 74.65, QED 0.5
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]([C@@H](C)O)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: DMIUVQFCFZSKHD-KSASGXJPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2130.57
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1Cl
InChIKey: MIQMMVLGAJJHMR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 568.03, ALogP 3.89, HBA 9, HBD 3, PSA 155.39, QED 0.23
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: KMZTVKCJBGRXHN-XZWHSSHBSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition of Plasmodium falciparum PMIV using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 559.71, ALogP 4.17, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): CN(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: ZDXOPHYHWORTAV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.58, ALogP 5.31, HBA 5, HBD 1, PSA 56.88, QED 0.46
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4cnoc4)cc23)cc1
InChIKey: MXFACJCJWRYCFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.43, ALogP 4.81, HBA 7, HBD 1, PSA 63.84, QED 0.54
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nccs1
InChIKey: ANHMCIKPOJARRV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta (unknown origin)
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.51, ALogP 2.62, HBA 9, HBD 1, PSA 102.66, QED 0.36
Compound (SMILES): COc1ccc(-c2cc3cc(CN[C@@H](C)C(N)=O)ccc3o2)cc1
InChIKey: JDLJHCKUOKQUCU-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 3.07, HBA 4, HBD 2, PSA 77.49, QED 0.73
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCC[N+](C)(C)Cc5ccccc5)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: RZLIETFCBZYJNU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 553.75, ALogP 6.97, HBA 4, HBD 1, PSA 49.77, QED 0.23
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IAYMPOSEAHPEJR-FQEVSTJZSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.87, ALogP 6, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc5ccccc5s3)C4(C)C)cc12
InChIKey: VIEQMGQZHRCZBL-FGKAFURKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 599.71, ALogP 3.78, HBA 7, HBD 3, PSA 133.49, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=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(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: NUVHSDGYBZKBCJ-PDBBZMQFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2045.45
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1C(F)(F)F
InChIKey: RJZGDZFNBNZFED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.48, ALogP 5.53, HBA 7, HBD 3, PSA 101.06, QED 0.34
Compound (SMILES): Oc1ccccc1C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cnccn2)CC1
InChIKey: GTBSPXQIAAPHOF-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.32, ALogP 4.4, HBA 5, HBD 1, PSA 52.49, QED 0.68
Compound (SMILES): c1cncc(-c2noc(-c3cc[nH]c3)n2)c1
InChIKey: LGJCGZLFIZKESJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 212.21, ALogP 2.13, HBA 4, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cccc(F)c1
InChIKey: HKMCSSRPTZLJPV-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 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.41, ALogP 3.85, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): C=C(NCC)NC(=O)Nc1c(CC)cccc1CC
InChIKey: KLYYRAILLKNZNS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis PptT by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 261.37, ALogP 3.01, HBA 2, HBD 3, PSA 53.16, QED 0.74
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCS2(=O)=O
InChIKey: KWESZRXVCGDRQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 509.61, ALogP 3.49, HBA 9, HBD 2, PSA 131.01, QED 0.41
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(-c3ccccc3)cc2)=C1C
InChIKey: LYRPPOBXTANHOY-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490, ALogP 5.99, HBA 4, HBD 0, PSA 55.84, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2cncc(N3CCCC3)n2)cc1F
InChIKey: OBVMNJPZLAIBAW-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 268.3, ALogP 2.75, HBA 4, HBD 0, PSA 52.81, QED 0.84
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ccc3nncn3c2)c(=O)c2sc(C3CC3)nc12
InChIKey: LNZLTQAQQFXSRK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.48, ALogP 2.54, HBA 9, HBD 1, PSA 107.07, QED 0.54
Compound (SMILES): Oc1cccc2c1sc1nncn12
InChIKey: MLVYQRDLMDKKRZ-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): O=C(CNc1cc(N2CCCCCC2)nc(-c2cccnc2)n1)NO
InChIKey: VWHIBNLVPKLHKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.84, HBA 7, HBD 3, PSA 103.27, QED 0.56
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1c(F)cccc12
InChIKey: KJHAAXLEIOHSNH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 286.24, ALogP 2.03, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cc1cc(F)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: MEXWCALYNZPFQM-PWSUYJOCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 345.37, ALogP 4.1, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC(C)=CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: SUFHZCQTMDLDRK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 464.5, ALogP 2.13, HBA 5, HBD 1, PSA 95.48, QED 0.59
Compound (SMILES): CSc1ccc(Nc2ncnc3sc(-c4ccncc4C)cc23)cc1
InChIKey: NQHJSWAMHATNGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.5, ALogP 5.53, HBA 6, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](NC(=O)c1ccccc1CN1CCO[C@@H](C)C1)N=C2c1ccccc1
InChIKey: QFJHOAKKWQEQJJ-KCWXNJEJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b in cryo-preserved human CD3-positive T cells assessed as increase in IL-2 production preincubated for 1 hr followed by alpha-CD3 coated stimulation for 24 hrs by flow cytometry method
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 569.66, ALogP 2.83, HBA 7, HBD 3, PSA 121.36, QED 0.34
Compound (SMILES): COc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1C(=O)NO
InChIKey: PLOBZSDGNUAZCQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant full-length human HDAC11 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.44, ALogP 2.76, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CCCN1CCN(c2cccc3c2CCCC3N(C)C(=O)OCc2ccccc2)CC1
InChIKey: YZQOEMNLUIMOMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): C[C@H]1CNC(=O)c2ncn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: ZPDUZRKQTNYYQZ-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human recombinant TRKA G595R mutant
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2)N1CC1(F)COC1
InChIKey: AFLLEYDANXDWBB-NIYFSFCBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.58, ALogP 4.57, HBA 4, HBD 2, PSA 49.52, QED 0.43
Compound (SMILES): Cc1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: GLNYLXVXKIBWGK-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: GZKWEEACKZDOBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 315.71, ALogP 3.4, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2Br)o1
InChIKey: YWJZGNZENFGINZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 621.5, ALogP 4.84, HBA 10, HBD 3, PSA 155.12, QED 0.18
Compound (SMILES): O=C(NCc1cn(-c2cc(Cl)ccn2)nn1)c1cnc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1
InChIKey: RYUQXRRYVHCZAA-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 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.01, ALogP 3.27, HBA 9, HBD 2, PSA 131.76, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccc(C(F)(F)F)cc5)C3O4)cc2)cn1
InChIKey: OVBAMWXAMZFSNR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 568.57, ALogP 5.67, HBA 7, HBD 1, PSA 90.65, QED 0.3
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2cccnc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: GIQFGXCIEYSDHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.49, ALogP 3.11, HBA 8, HBD 4, PSA 137.58, QED 0.36
Compound (SMILES): Cn1cc(-c2cn3ncnc3c(-c3ccn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1
InChIKey: NNSLCBDQDWRXOB-LDTOLXSISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using ULight - JAK (Tyr1023) substrate incubated for 60 mins in presence of ATP by envision plate reader based analysis
Measurement: IC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: JHVKBJJTUMIPIT-QQKFYDJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.64, ALogP 6.54, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCN(c2cc3cc(C(=O)O)ccc3n2C)CC1
InChIKey: YNQWIOGVIJQVHC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.45, ALogP 6.28, HBA 6, HBD 1, PSA 74.74, QED 0.32
Compound (SMILES): Nc1ccc2c(OCCOCCOc3ccc(F)c4nc(N)ccc34)cccc2n1
InChIKey: AQEYGJVQPHADPK-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX-2 dependent superoxide generation in PMA-differentiated human PLB-985 cells incubated for 1 hr by WST-1 based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.43, ALogP 3.56, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-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 = 3215 nM (pChEMBL 5.489999771118164)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: IBNWNWKMISLVQT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): N#Cc1ccc2cc1CCCCOc1ccccc1[C@@H](CO)Nc1nc(ncc1-c1cnn(CCO)c1)N2
InChIKey: OEOIPLGKLNBGHY-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.59, ALogP 3.81, HBA 10, HBD 4, PSA 141.14, QED 0.32
Compound (SMILES): O=C([C@@H]1CCN(Cc2ccccc2)C1)N(Cc1ccccc1)c1ccc([As](O)O)cc1
InChIKey: WKFQTYWIAJHAPD-JOCHJYFZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins in presence of beta-mercaptoethanol by Celltiter-glo luminescent analysis
Measurement: IC50 = 1493 nM (pChEMBL 5.829999923706055)
Descriptors: MW 478.42
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)N(C)Cc1ccccc1
InChIKey: SIMRSJVFCHAZTQ-UHFFFAOYSA-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 546.63, ALogP 2.9, HBA 9, HBD 3, PSA 149.4, QED 0.23
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NN4CCCCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SEEZEQABSNHWCW-KSVNGYGVSA-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 442.48, ALogP -0.45, HBA 11, HBD 4, PSA 156.58, QED 0.42
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: TXIWHUPIUUZFFK-PMWRKVJASA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation of intracellular cAMP production incubated for 1 hr by HTR-FRET assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.69, ALogP 4.46, HBA 5, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(Nc3ccc(NC(=O)CCl)c(N4CCOCC4)c3)cc2)ncc1F
InChIKey: UDKJLQQGAYDCMC-AFMDSPMNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 612.11, ALogP 5.53, HBA 9, HBD 3, PSA 120.95, QED 0.25
Compound (SMILES): Cc1ccc2nc(C(=O)Nc3cnc4n3CCCC4)cn2c1
InChIKey: NQCRWBUTLRGUFH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 295.35, ALogP 2.43, HBA 5, HBD 1, PSA 64.22, QED 0.79
Compound (SMILES): O=C1CC(c2nc(-c3ccccc3)no2)CCCN1c1ccc(F)cc1
InChIKey: PNDFVCZIYCTJTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.38, ALogP 4.18, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(C)c2)=C1C
InChIKey: LNBIXZUVTRWYMU-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.93, ALogP 4.63, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1nnc(-c2ccc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: OCGPMALGLNABTO-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 403.48, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.69
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN(C)C(=O)OC(C)(C)C
InChIKey: NODBEGACUDBBAP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.34, ALogP 2.37, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CSNGPDJYNPSXNA-WZUFQYTHSA-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 284.34, ALogP 1.88, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: GPWXFLOMGJCAJZ-AQHRCUNFSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.38, ALogP 2.92, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4cccc(C(F)(F)F)c4)C3)C[C@H]2N1
InChIKey: OWFXPUZMTTYAKH-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.42, ALogP 2.28, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)O[C@@H](C)c1ccccc1
InChIKey: DZOQSSRBOZUSTP-SFHVURJKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 547.62, ALogP 3.8, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: WUONIMKQOGQBCY-SIWUJPBOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with LED array by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 297.31, ALogP 3.63, HBA 5, HBD 2, PSA 83.28, QED 0.38
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: LHWOHMJQJSQAMC-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 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.43, ALogP 3.36, HBA 7, HBD 3, PSA 93.68, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCF)c3c(=O)[nH]2)ccc1F
InChIKey: MVQCEAOGAKVDKG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP-1 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.35, ALogP 2.79, HBA 4, HBD 2, PSA 84.08, QED 0.68
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: GKSAUYOCWFXUSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [1251][D-Trp6]-LH-RH from human GnRH-R expressed in Chem-1 cells incubated for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 659.62, ALogP 4.34, HBA 11, HBD 2, PSA 132.61, QED 0.17
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCO)c1nnc(C)n1-2
InChIKey: DHJBCEVAMQVGRX-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 443.96, ALogP 3.3, HBA 7, HBD 2, PSA 92.4, QED 0.63
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(-c4ccccc4)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XCHNRYVXGNSPQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 472.54, ALogP 5.18, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): Cc1c(OCc2nnc(SCc3cccc(CN[C@@H](CO)C(=O)O)c3)o2)cccc1-c1ccccc1
InChIKey: AAJMOHIHVOUUDE-QHCPKHFHSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to recombinant human PD-L1 (1 to 238 residues) expressed in HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 505.6, ALogP 4.45, HBA 8, HBD 3, PSA 117.71, QED 0.24
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNC(C)(C)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZLSHESUSBQPONM-BYZAXBFFSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 470.53, ALogP -0.32, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC2CCCc3c2[nH]c2ccc(F)cc32)CC1
InChIKey: DRJLQLJKDOMDOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 401.53, ALogP 4.92, HBA 3, HBD 2, PSA 57.36, QED 0.77