lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NC1CCCC1
InChIKey: KPLFNPGYGFFUAH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 496.57, ALogP 4.75, HBA 7, HBD 3, PSA 114.05, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2CCOC2)CC3)c1
InChIKey: HNFXFISXXNEMAC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 567.69, ALogP 4.72, HBA 8, HBD 3, PSA 117.29, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN2CCO[C@H](C)C2)C2CC2)cc1
InChIKey: HBBRQBPWGHBMQF-RFLWCCGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.68, ALogP 1.66, HBA 7, HBD 2, PSA 108.41, QED 0.43
Compound (SMILES): CCCCn1c2c(c3ccc(OC)cc31)CCn1c-2nc2ccccc2c1=O
InChIKey: VDOXIEQZBCAJNO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 373.46, ALogP 4.38, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): CN(C)c1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: YABMCGDSWHGWPW-BPSUTHQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21
Compound (SMILES): Cc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: JJSWXDOYYGJHPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.54, ALogP 3.85, HBA 7, HBD 2, PSA 84.83, QED 0.63
Compound (SMILES): Cc1nc2c(c(N3CCNCC3)n1)C1CCC(C)CC1S2
InChIKey: PWKVODIQHGNGSJ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 304.46, ALogP 2.57, HBA 5, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4c(I)cc(-c5ccccn5)cc4I)nc3)cc1)CC2
InChIKey: DDFDEZGPWSNEIN-XYOKQWHBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 864.52, ALogP 8.42, HBA 7, HBD 1, PSA 85.81, QED 0.11
Compound (SMILES): O=S(=O)(NCc1cccc2ccccc12)c1ccc(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: NBNWXLVYWVDIIW-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.63, ALogP 4.58, HBA 6, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: RCAAWTDFKZSEQG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 622.17, ALogP 4.01, HBA 10, HBD 2, PSA 130.17, QED 0.4
Compound (SMILES): COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)[C@](c2ccc(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O
InChIKey: KKPOUVYARLBMAD-VWLOTQADSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 824.89, ALogP 6.68, HBA 7, HBD 3, PSA 121.13, QED 0.15
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3c(F)cnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: UJKYDCHTPZHTEW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 490.42, ALogP 4.87, HBA 7, HBD 2, PSA 111.19, QED 0.34
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ncc(-c3ccc(F)cn3)n2)c1
InChIKey: JCFJSYCJOIPVJT-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 448.46, ALogP 2.26, HBA 9, HBD 0, PSA 103.85, QED 0.46
Compound (SMILES): Cc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1
InChIKey: IUGLADRAIQMYMT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 282.31, ALogP 2.24, HBA 7, HBD 1, PSA 91.74, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc(N)cc1-3
InChIKey: URQQQDVXUYDCNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 250.34, ALogP 3.02, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1Cc1ccccc1
InChIKey: CXXMITPJMNSSPY-ZCYQVOJMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.49, ALogP 4.86, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): Cc1ccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(Cl)cc4)N3C2=O)cc1
InChIKey: NCIMRRHGTFECPC-UKILVPOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.95, ALogP 5.61, HBA 2, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCO)C4)C3)cnc12
InChIKey: UBZROAHRNZQUNE-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.45, ALogP 4.19, HBA 7, HBD 1, PSA 70.31, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N(Cc1ccccc1)Cc1cc(F)ccc1[N+](=O)[O-]
InChIKey: YGGOJPHYJJMANQ-MDWZMJQESA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.4, ALogP 5.12, HBA 3, HBD 0, PSA 63.45, QED 0.31
Compound (SMILES): COCCN(CCOC)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: LPBUVDASUNKTJW-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.81, ALogP 1.96, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): O=C1c2cc(C(F)(F)F)ccc2NC12CCN(CC1CCOCC1)CC2
InChIKey: KITLXTFYYJRLIH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 368.4, ALogP 3.57, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: DRTSNTOTLTVTDJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 251.37, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1
InChIKey: QBLXKDDYNLAVJN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.4, ALogP 3.97, HBA 6, HBD 2, PSA 95.11, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2cc(C)c(C3CCN(CCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC(C)C)ncc1C(F)(F)F
InChIKey: KYOUGFMQWHDXIB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 955.05, ALogP 7.38, HBA 12, HBD 5, PSA 200.4, QED 0.05
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1.[I-]
InChIKey: SIICBLVGFCTWSA-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): COc1ncc(N2CCOc3ccc(C(=O)N(C)C)cc32)cc1NS(C)(=O)=O
InChIKey: OIWMLUMJUOAXHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.46, ALogP 1.69, HBA 7, HBD 1, PSA 101.07, QED 0.81
Compound (SMILES): O=C(/C=C/c1nccs1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: XLAUAZVKUUDLRY-OWOJBTEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 292.27, ALogP 2.36, HBA 7, HBD 2, PSA 113.56, QED 0.29
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc([C@H]4C[C@H](C(=O)O)C4)o3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: XFHHIVHARPRKCG-DRZSPHRISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 639.51, ALogP 6.32, HBA 8, HBD 2, PSA 135.28, QED 0.28
Compound (SMILES): COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
InChIKey: UKYJKXMPIDEQFF-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.6, ALogP 4.31, HBA 10, HBD 2, PSA 125.47, QED 0.36
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC(F)F)n1
InChIKey: OTJHOGVUZJKCQX-MXBOTTGLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 609.63, ALogP 4.5, HBA 11, HBD 1, PSA 132.08, QED 0.23
Compound (SMILES): COc1ccc(COc2ccc3cc(C(=O)NCCn4ccc(=O)c(O)c4C)c(=O)oc3c2)cc1
InChIKey: VVDWXLJHPCRLCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 142.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 476.49, ALogP 2.99, HBA 8, HBD 2, PSA 120, QED 0.38
Compound (SMILES): O=C(NCCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1
InChIKey: LRYVJKWRDDRFKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.56, ALogP 4.25, HBA 5, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)c1=O
InChIKey: QDQZABBSVKVFIX-ZAYNPTSRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 706.63, ALogP 4.97, HBA 13, HBD 0, PSA 117.59, QED 0.19
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: USDYJEWGRKIPSJ-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 559.71, ALogP 5.93, HBA 6, HBD 1, PSA 59.75, QED 0.27
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O
InChIKey: UZKNLEFOUIHPGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.44, ALogP 3.26, HBA 7, HBD 2, PSA 110.77, QED 0.39
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)CC2)nc2sc(-c3ccco3)nc12
InChIKey: PMUTYNGFYXBVDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 567.65, ALogP 2.5, HBA 11, HBD 2, PSA 164.62, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC
InChIKey: GTYPZLIRZDMVNG-OAQYLSRUSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 521.64, ALogP 3.9, HBA 8, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): NCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MWGXBNQATXEQSB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: WLDKJYDPGYMYML-NEKKKOKASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 612.04, ALogP 5.37, HBA 9, HBD 4, PSA 151.74, QED 0.21
Compound (SMILES): CC(C)n1c(=O)sn(Cc2ccccc2)c1=O
InChIKey: AWGGYLXDARKEFN-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.32, ALogP 1.7, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C[C@@H]1CNCCO1
InChIKey: VUGIWFWUHWWOHW-TVRCVXMWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 482.01, ALogP 3.96, HBA 6, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccccc2C)nn1
InChIKey: FBPSSSIYLWRQNN-YARKDQTMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 34513.8 nM (pChEMBL 4.460000038146973)
Descriptors: MW 519.73, ALogP 6.83, HBA 6, HBD 0, PSA 66.24, QED 0.39
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: CHZMNTOWTCRUDZ-LFYBBSHMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.43, ALogP 3.06, HBA 6, HBD 4, PSA 127.15, QED 0.31
Compound (SMILES): O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
InChIKey: YMPSAXHPZCEERN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.55, ALogP 5.06, HBA 4, HBD 1, PSA 75.43, QED 0.54
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3cc(Br)ccc3[nH]2)c1
InChIKey: ARKQKAXOPDVGJQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.42, ALogP 5.24, HBA 5, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)n1
InChIKey: XKKPUSBAPFUJJA-ZSBFGKGUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.47, ALogP 3.12, HBA 9, HBD 1, PSA 88.14, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1nccs1
InChIKey: KTGUIEHXLIACCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.41, ALogP 3.34, HBA 7, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(=O)sn(-c3c(C)noc3C)c2=O)cc1
InChIKey: IEEBOTYEXUTUTR-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.37, ALogP 2.02, HBA 7, HBD 0, PSA 70.03, QED 0.74
Compound (SMILES): Brc1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1.Cl
InChIKey: GSMGGBUIWHAUJW-UVXXMUEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 269.14, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CSc1nc2ccccc2n1-c1csc2nc(-c3ccccc3)cn12
InChIKey: QJCVPHDBRFNIPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.48, ALogP 5.12, HBA 6, HBD 0, PSA 35.12, QED 0.42
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: QGCWMKKXMBXLMS-OAEMITKSSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 3102 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1753.04
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IBIWSUMXYFEOAT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using flurogenic substrate as elastase substrate V by fluorescence assay
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.45, ALogP 6.25, HBA 5, HBD 1, PSA 73.86, QED 0.4
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC3CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: OXMCVLNQMURODU-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473, ALogP 3.7, HBA 7, HBD 0, PSA 78.89, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)CN(c1cccnc1)C2=O
InChIKey: UDYMRAJOTAPFBC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 15544 nM (pChEMBL 4.809999942779541)
Descriptors: MW 235.25, ALogP 2.11, HBA 3, HBD 0, PSA 56.99, QED 0.76
Compound (SMILES): CC1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
InChIKey: HDHASJVKHWADHZ-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 602.11, ALogP 6.76, HBA 7, HBD 1, PSA 79.82, QED 0.22
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCN(S(=O)(=O)C3CC3)CC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: NMHJPLZVWQNIDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 549.68, ALogP 3.03, HBA 9, HBD 3, PSA 127.34, QED 0.31
Compound (SMILES): CC(C)(CCc1cccc(O)c1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: QZZQNYSUVCVWOK-FERBBOLQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.01622 nM (pChEMBL 10.789999961853027)
Descriptors: MW 386.45, ALogP 2.46, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: HBFYFLBWDGZIRK-UVHMKAGCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 477.57, ALogP 4.04, HBA 7, HBD 1, PSA 71.75, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIKey: WNOAZHKSDTZOGP-HYARGMPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 340.39, ALogP 3.99, HBA 3, HBD 2, PSA 70.14, QED 0.44
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(CNc2ccc(CC(=O)O)cc2)cc1
InChIKey: YJUOHLGICXBDCL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 525.43, ALogP 7.59, HBA 5, HBD 2, PSA 84.59, QED 0.22
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1cc(F)c(F)c(F)c1
InChIKey: CIZJJFILFJEGKH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 334.25, ALogP 3.29, HBA 4, HBD 3, PSA 86.32, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: JLKIRNHYVBTJRT-BPSUTHQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 627.78, ALogP 6.77, HBA 6, HBD 2, PSA 83.92, QED 0.2
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(C)cc1
InChIKey: YGKVVDJEJKPNRN-FIHZECKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 57733.6 nM (pChEMBL 4.239999771118164)
Descriptors: MW 509.76, ALogP 7, HBA 4, HBD 2, PSA 62.72, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: LBUVXBLWWXNUHN-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 543.58, ALogP 3.49, HBA 9, HBD 1, PSA 132.62, QED 0.34
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCOc2ccc(-c3nccs3)cc2)C1
InChIKey: KMXFISMMVQHBPO-RUZDIDTESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at human CXCR7 receptor expressed in CHOK1 cell membranes assessed as reduction in beta-arrestin recruitment incubated for 30 mins
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.64, ALogP 4.98, HBA 5, HBD 1, PSA 68.45, QED 0.36
Compound (SMILES): Cn1c(-c2nc(C3CCC3)cn2CCCc2ccc(OCC3CCNCC3)cc2)cc2sccc21
InChIKey: YPSHHAGYMNDKNM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 488.7, ALogP 6.38, HBA 6, HBD 1, PSA 44.01, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: HYNBBPOKABGWLM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 443.91, ALogP 4.55, HBA 5, HBD 1, PSA 65.38, QED 0.63
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-QGZVFWFLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): CC(C)(O)[C@H]1Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1
InChIKey: GAYGJVDTHPROFS-MRXNPFEDSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate measured for 2 mins by spectrophotometric method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.95, HBA 6, HBD 3, PSA 100.13, QED 0.65
Compound (SMILES): C#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: KOPOYDUMMWHQPD-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 338.41, ALogP 1.6, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N3CCn4c(C)nnc4C3)c2c1Cl
InChIKey: VABLXLRKBBOFNC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.91, ALogP 2.69, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): C[C@H](CCCNCCCO)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: OALVYUVMFPBDIQ-WSZKGZBVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.76, ALogP 5.31, HBA 4, HBD 4, PSA 72.72, QED 0.28
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccncc3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: HDLCAAPRCRFECO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.43, ALogP 5.01, HBA 6, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): C[C@]1(C(=O)NCC2(N)C3CC4CC(C3)CC2C4)CN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)nc2)CCO1
InChIKey: ATTLLTNWPUGOFW-YLRAQJGGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Binding affinity to 6x-His tagged mouse recombinant p38alpha expressed in Escherichia coli Rosetta 2 (Novagen) cells by ITC analysis
Measurement: Kd = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 545.66, ALogP 0.78, HBA 8, HBD 2, PSA 152, QED 0.5
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC(C)C)n1
InChIKey: ZQAVZKLYPVQQII-QLWXXVCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 642.57, ALogP 6.32, HBA 8, HBD 1, PSA 86.17, QED 0.19
Compound (SMILES): NC(=O)C1Cc2cc(OCc3ccccc3F)ccc2CN1
InChIKey: ZIPJKXJLUSQAJU-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.33, ALogP 1.9, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): CC(C)OC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: NFCFHEGXJIEMJT-YNOUUVCRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 624.81, ALogP 2.65, HBA 10, HBD 3, PSA 158.18, QED 0.2
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YQCITMCDBLAPKT-GXUZKUJRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 648.16, ALogP 6.59, HBA 5, HBD 5, PSA 138.56, QED 0.07
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cnn(C)c3n2)c1
InChIKey: RCOZVFHWELUVLR-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% hematocrit, 1-2% starting parasitemia, 100 μL total volume) with varying concentrations of the test compounds in a final concentration of 0.1% DMSO. Plates were cultured for 48 hours before harvesting the culture medium for LC-MS analysis. At harvest, thin smears were taken and examined microscopically to observe any alterations in parasite morphology.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.55, ALogP 4.07, HBA 8, HBD 3, PSA 122.64, QED 0.3
Compound (SMILES): CCN(CC)CCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: YCCFNCZDHHUZDS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.4, ALogP 2.76, HBA 4, HBD 1, PSA 66.06, QED 0.89
Compound (SMILES): OCCCNc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: UEEVVMWPAYHEIR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 3.42, HBA 5, HBD 2, PSA 63.61, QED 0.7
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)O)N2C1=O)c1csc(N)n1)C(=O)O
InChIKey: NDBWOXXNCCSABA-JFLUISNFSA-N
Target: Penicillin-binding protein 3 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q51504
Assay: Inhibition of Pseudomonas aeruginosa PBP3 assessed as reduction in fluorescence intensity of bocillin labeled protein pre-incubated for 20 mins before bocillin addition by SDS-PAGE analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 686.62, ALogP -1.97, HBA 15, HBD 7, PSA 294.69, QED 0.06
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIKey: OFKXWUKNKVGNPO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin) using Ac-RYQK(Ac)-AMC as substrate by Fluor de Lys assay
Measurement: IC50 = 21130 nM (pChEMBL 4.670000076293945)
Descriptors: MW 289.26, ALogP 2.37, HBA 4, HBD 0, PSA 49.62, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccccc1)c1sc(=O)n(C)c1-2
InChIKey: SQKVKQULENGCSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.01, ALogP 5.7, HBA 6, HBD 1, PSA 72.69, QED 0.38
Compound (SMILES): Cn1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)n1
InChIKey: JCNIKLRRPBFMDF-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.91, ALogP 3.88, HBA 8, HBD 0, PSA 86.36, QED 0.37
Compound (SMILES): O=C(CN[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIKey: XRFPCERPEXXONZ-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.62, ALogP 1.17, HBA 8, HBD 2, PSA 142.32, QED 0.31
Compound (SMILES): CC1(O)CN(C(=O)c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2F)C1
InChIKey: UAOVUJVPVLLYPO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 507.57, ALogP 4.39, HBA 8, HBD 2, PSA 101.74, QED 0.49
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: YVSAFCCYZKPWGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.24, ALogP 2.5, HBA 3, HBD 1, PSA 65.36, QED 0.68
Compound (SMILES): O=C1CC(S)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIKey: VDQZVSSIHLRLMV-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.25, ALogP 1.16, HBA 5, HBD 1, PSA 80.52, QED 0.37
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cn1
InChIKey: HPLJDKBLEAGQEQ-NSCUHMNNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 289.25, ALogP 1.64, HBA 7, HBD 2, PSA 118.49, QED 0.29
Compound (SMILES): O=C1OC(c2ccccc2)Nc2ccccc21
InChIKey: LRICLHSLMATMQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.25, ALogP 2.97, HBA 3, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1cc(CN2CC(O)C2)ccc1OCC(O)CN1CCC(O)CC1
InChIKey: DIAFMCNSNKUJTF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of C-terminal His6-tagged West Nile virus NS2B (52 to 96 residues)-G4SG4-NS3 (1 to 184 residues) expressed in Escherichia coli BL21(DE3) cells using Boc-Gly-Lys-Arg-AMC33 as substrate measured for 600 secs by fluorescence based assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 366.46, ALogP 0.07, HBA 7, HBD 3, PSA 85.63, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: LCSKAKXRCCMSIO-LPUGSKPTSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2330.75
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccn2)c1
InChIKey: CFDSNMNZTDRZKG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 344.37, ALogP 3.37, HBA 6, HBD 1, PSA 80.9, QED 0.58
Compound (SMILES): CC1c2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: LBAYYEPKACVOCQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 258.71, ALogP 3.46, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): C[N+](C)(C)CC1COCC(c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: OQSMQUHQJAWCTB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2ccc(/C=C3\SC(=S)N(c4cccc(OC(F)(F)F)c4)C3=O)cc2)CC1
InChIKey: NRNRISOMPVIYHF-UYRXBGFRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 507.56, ALogP 4.38, HBA 6, HBD 0, PSA 53.09, QED 0.45