lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)n1nc(-c2nc3ccccc3[nH]2)cc1-c1ccco1
InChIKey: PTHINPOMRFDQJO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 159.24 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.37, ALogP 4.44, HBA 4, HBD 1, PSA 59.64, QED 0.6
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCC(C)(C)O)cc1
InChIKey: ZRMCMBSIDUMACZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.61, ALogP 4.48, HBA 7, HBD 3, PSA 88.99, QED 0.36
Compound (SMILES): C=C1[C@@H]2[C@@H](OC(C)=O)OC=C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)[C@H]2CC[C@]2(C)O[C@H]2C[C@H]1O
InChIKey: VRCALMHTBUNHFD-JJMCLIEFSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of FLAG-tagged mouse TRPM7 transfected in HEK293 cells assessed as inhibition of channel-mediated Mn2+ influx incubated for ~15 mins and measured for 90 secs by Fura-2-dye based fluorescence analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 492.57, ALogP 3.11, HBA 9, HBD 1, PSA 120.89, QED 0.25
Compound (SMILES): O=C(NCc1ccc2sccc2c1)C1CCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
InChIKey: ALAPWZOIZKOLAL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.56, ALogP 5.19, HBA 7, HBD 1, PSA 75.94, QED 0.34
Compound (SMILES): Cc1ccc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)cc1C(=O)O
InChIKey: JNCDZASKWUZSRM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.83, ALogP 5.62, HBA 2, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C1CCC1
InChIKey: VEMUTONMKKDWNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 324.35, ALogP 4.39, HBA 4, HBD 1, PSA 56.73, QED 0.91
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4CCN)c3)ccc2[nH]1
InChIKey: AXYSMIBNSIGHEG-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.52, ALogP 3.11, HBA 6, HBD 3, PSA 104.86, QED 0.45
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CC[C@H]3C(=O)Nc3cccc(-c4ccc(C(N)=O)cc4)c3)c2)CC1
InChIKey: KUWCHFQQTQLBJV-VWLOTQADSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 498.59, ALogP 2.45, HBA 6, HBD 2, PSA 111.87, QED 0.54
Compound (SMILES): Cc1cc(N2CC[C@H]3CCN(C)C[C@H]32)nnc1-c1ccc(C#N)cc1O
InChIKey: JZAUDSVZINNTNL-NVXWUHKLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in pyroptosis preincubated with compound for 3 hrs followed by nigericin stimulation and measured after 1 hrs by resazurin dye based plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 349.44, ALogP 2.56, HBA 6, HBD 1, PSA 76.28, QED 0.9
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCn4cc(CCCCCN5CCC(NC(=O)c6n[nH]cc6NC(=O)c6c(Cl)cccc6Cl)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: IFGRJEDDLDJVFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 847.76, ALogP 4.43, HBA 12, HBD 4, PSA 213.61, QED 0.09
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)CC[C@@]3(C)CCCN3)CCN42)c1C(F)(F)F
InChIKey: UCPJJHPULJACRN-RBIOYLKWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 703.21, ALogP 5.06, HBA 10, HBD 2, PSA 121.97, QED 0.35
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC(=O)N(C)C)cc21
InChIKey: ZQZYETBDVZHHOZ-ZSOIEALJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 3.11, HBA 5, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)OCC1c2ccccc2-c2ccccc21
InChIKey: UUSSKBPOXCRZHI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 547.7, ALogP 5.75, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCNCC5)CC4)cc3OC)c12
InChIKey: JHURDFGCCPFPTN-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 537.71, ALogP 2.75, HBA 11, HBD 4, PSA 139.27, QED 0.29
Compound (SMILES): N#Cc1ccc(N(CCCOc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: DVENQIQRXNKBEN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 335.37, ALogP 2.59, HBA 7, HBD 1, PSA 87.2, QED 0.67
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(OC)cc1
InChIKey: OXWILHPCXGMGNW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 360.46, ALogP 4.57, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccccn3)cc2NCc2ccc(Cl)s2)c(OC)c1
InChIKey: PEBFKQLMLXUZFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.94, ALogP 4.98, HBA 8, HBD 1, PSA 78.27, QED 0.42
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NCC(F)F)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: BDOGDBITBOXKHW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.61, ALogP 4.29, HBA 7, HBD 1, PSA 63.8, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
InChIKey: IHPSXZQBUYPFCW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 677, ALogP 7.6, HBA 5, HBD 0, PSA 87.23, QED 0.23
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1cc(C3CC3)c(F)cc12
InChIKey: XRBFTIKGXYNFBV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.3, ALogP 2.91, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1Cc1ccccc1
InChIKey: HJVLRYLCWZPLEP-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.68, ALogP 3.21, HBA 9, HBD 1, PSA 103.37, QED 0.44
Compound (SMILES): O=C(O)c1ncsc1CCc1ccc(Br)cc1
InChIKey: NMQCDCNDGJQAOF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.19, ALogP 3.39, HBA 3, HBD 1, PSA 50.19, QED 0.94
Compound (SMILES): Clc1ccc(Cn2cc(Cn3cncn3)c3ccccc32)cc1
InChIKey: SRVJVLCSGMHFDU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 322.8, ALogP 3.98, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): N#Cc1ccc(Cn2cc(C(O)n3ccnc3)c3ccccc32)cc1
InChIKey: FMQDYYVSDDHPEL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.38, ALogP 3.3, HBA 5, HBD 1, PSA 66.77, QED 0.62
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cccc(N4CC[C@@H](N)C4)n3)c(N3CCC(CO)CC3)cc2O1
InChIKey: QYZNGJJGEIDARX-LJQANCHMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 465.6, ALogP 2.79, HBA 7, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: CESAPCYKWYCOCG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 502.7, ALogP 4.48, HBA 3, HBD 3, PSA 73.47, QED 0.56
Compound (SMILES): COc1cc(Br)cc2c1OCC(c1ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c1)NC2
InChIKey: AFLCQVGDUBOQSD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 575.42, ALogP 3.27, HBA 9, HBD 2, PSA 111.26, QED 0.33
Compound (SMILES): CN(C)C(=O)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: YEDLOLJNNJYOJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 413.39, ALogP 3.9, HBA 3, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: JLBWDBPHKABVBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.31, ALogP 4.29, HBA 7, HBD 1, PSA 88.65, QED 0.65
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1[C@@H](c1ccccc1Cl)NC2)C[C@@H](C(=O)NC1CCC(F)(F)CC1)C3
InChIKey: BUPZLUDNAYIQNE-JLCFBVMHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at human PAFR expressed in HEK293 cells assessed as inhibition of PAF C-16 ligand induced receptor activation preincubated for 90 mins followed by PAF ligand addition and measured after 60 mins by HTRF IP1 assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 518.03, ALogP 4.89, HBA 6, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cc1ccc(C(CNC(=O)c2cc3ccccc3s2)N(C)C)cc1
InChIKey: SSUQJWNLIQTLAA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.48, ALogP 4.24, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): C#CCn1cc(Cc2c(O)n(-c3c(Cl)cccc3Cl)c3ccccc23)c2ccccc21
InChIKey: DVQCGDGTVFJZDC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.35, ALogP 6.82, HBA 3, HBD 1, PSA 30.09, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2C1CCCCC1
InChIKey: HEJBREJWBMIOPO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 445.95, ALogP 5.18, HBA 5, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cnc(N2CCCC2)nc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
InChIKey: DIMLJOPEJOMHIT-ADXMYFAKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 592.03, ALogP 4.88, HBA 10, HBD 3, PSA 138.78, QED 0.19
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CNCC(F)(F)F
InChIKey: BYCCBKSAGVDKCX-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.94, ALogP 5.9, HBA 6, HBD 1, PSA 61.84, QED 0.42
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3c[nH]c4ccccc34)ncc1N(C1CCOCC1)C2=O
InChIKey: FRQVRSOKGHVPMC-QHCPKHFHSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.49, ALogP 2.75, HBA 6, HBD 1, PSA 83.58, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCc2ccc(F)cc2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: QYJMTQVOLLGESW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.51, ALogP 3.07, HBA 7, HBD 4, PSA 127.93, QED 0.32
Compound (SMILES): COCCN(C(=O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc2ccc(N3CCC3)nc2c1
InChIKey: PWWMCGFSVTXPQN-IMIIHFCZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 519.56, ALogP 1.07, HBA 11, HBD 3, PSA 152.09, QED 0.32
Compound (SMILES): Cc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)oc2c1
InChIKey: JKDXRFYVRPMCJA-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.38, ALogP 2.94, HBA 6, HBD 1, PSA 103.42, QED 0.43
Compound (SMILES): Cc1ccnc(N(C(=O)c2ccc(-n3nnc4cccnc43)cc2)[C@@H]2CCCNC2)c1Cl
InChIKey: WGRBXQXDQYPJMG-GOSISDBHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.93, ALogP 3.57, HBA 7, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): NS(=O)(=O)Oc1ccc(CN(c2ccccc2)n2cnnc2)cc1
InChIKey: RVVAPDVNOQDZEI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2483.13 nM (pChEMBL 5.610000133514404)
Descriptors: MW 345.38, ALogP 1.33, HBA 7, HBD 1, PSA 103.34, QED 0.72
Compound (SMILES): CC1(Nc2nc(N)nc3nc(-c4cc[nH]n4)ccc23)CC1
InChIKey: LELGONWHRLESFK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 281.32, ALogP 1.96, HBA 6, HBD 3, PSA 105.4, QED 0.68
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCCN4CCCCC4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: JAIMAVZEBSFJAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.62, ALogP 5.76, HBA 5, HBD 1, PSA 63.05, QED 0.33
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)NCC2CCN(CC(F)F)CC2)[C@@H](O)[C@H]1O
InChIKey: POIOWJNVOXDPRV-QCUYGVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 440.45, ALogP -0.27, HBA 9, HBD 4, PSA 138.76, QED 0.48
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nnc(-c2ccc(C(C)C)cc2)s1
InChIKey: ZKZYTWCDHJFBLR-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 421.53, ALogP 3.95, HBA 8, HBD 1, PSA 97.96, QED 0.51
Compound (SMILES): COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cn(C(C)C)c(=O)cn2)CCC3)ccn1
InChIKey: IENGJWVLZSKYAH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS induced human Whole blood cell assessed as reduction in IL-1beta production preincubated for 3 hrs followed by nigericin measured after 1 hrs by resazurin staining based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 483.55, ALogP 2.89, HBA 8, HBD 2, PSA 132.28, QED 0.55
Compound (SMILES): NS(=O)(=O)NCCNC(=O)c1n[nH]nc1-c1ccc(F)c(F)c1
InChIKey: DBEHNDBUFKAKRD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminus hexa-histidine tagged recombinant human IDO1 expressed in Escherichia coli M15 incubated for 1 hr by UV-visible spectrophotometric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.32, ALogP -0.73, HBA 5, HBD 4, PSA 142.86, QED 0.51
Compound (SMILES): C[C@@H](CCCn1ccc2cc(-c3ncc4c(n3)NC(=O)CO4)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: DAVGKEHWZBYXMX-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by incubation with probe for 1.5 hrs by MSD electrochemiluminescent assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 559.48, ALogP 3.31, HBA 9, HBD 3, PSA 143.89, QED 0.29
Compound (SMILES): COc1ccc(CCNc2nc(NCCN)nc3c2cnn3C)cn1
InChIKey: MSJDHEVPDLZWBB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 4379 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.41, ALogP 0.79, HBA 9, HBD 3, PSA 115.8, QED 0.55
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: UPLTVVPNBXNLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 418.45, ALogP 2.72, HBA 8, HBD 1, PSA 99.28, QED 0.81
Compound (SMILES): COc1cc(CN2CCCc3cccnc32)ccc1C(=O)NO
InChIKey: ITUSIRTVVZQOQK-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 313.36, ALogP 2.16, HBA 5, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2F)c2c(C)noc2n1
InChIKey: BEIBQFMGTVXHDB-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.32, ALogP 2.85, HBA 7, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)NC45CC(C(=O)O)(C4)C5)nn23)cc1OC
InChIKey: RIZDIXKWOXXKIS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.41, ALogP 2.15, HBA 7, HBD 2, PSA 115.05, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VYWGCNGBIGKLPT-NNNMOVKDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 3282.74
Compound (SMILES): CCNc1cc(C)cc(Nc2c(CC)cccc2CC)n1
InChIKey: WGSWUSLJCUYYDA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 283.42, ALogP 4.69, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCCC5)c(OC(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: JTVZRVMDXDGOQD-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 600.57, ALogP 7.32, HBA 7, HBD 2, PSA 94.18, QED 0.19
Compound (SMILES): COc1cc(O)ccc1/C=C1\Oc2cc(O)ccc2C1=O
InChIKey: LWHMSOZJLPKQSA-UUASQNMZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(CCc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: OVUABYVDWRQXNY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.78, ALogP 6.46, HBA 5, HBD 0, PSA 48.01, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIKey: PFGCNCYJCMGGGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 419.48, ALogP 1.64, HBA 4, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): CCc1cccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c1
InChIKey: QJGSSBIGCFKXPO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.44, ALogP 3.73, HBA 6, HBD 1, PSA 77, QED 0.76
Compound (SMILES): C#CCCCN(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: DRGVFCJQZHOVEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 12.29 nM (pChEMBL 7.909999847412109)
Descriptors: MW 423.6, ALogP 5.8, HBA 3, HBD 1, PSA 48.57, QED 0.31
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4c(c3)ncn4C)c3ccccc3n2)n1
InChIKey: KFYMUYFXGVEABO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 4.63, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Clc1ccc(COc2cccc(CNCc3ccccc3)c2)cc1
InChIKey: HJPFEEJBWAWECJ-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 337.85, ALogP 5.21, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)OP(=O)(O)O
InChIKey: MGZUWBVNWAAYQE-VAXGSYRVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant by Western blot analysis
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 761.77, ALogP -0.62, HBA 9, HBD 8, PSA 289.65, QED 0.09
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ITQDXYMMTVZENB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 538.96, ALogP 5.93, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ncnc3sccc23)cc1
InChIKey: QHCGOBFFKUGZMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.4, ALogP 2.81, HBA 6, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): O=C(NCC(O)CNCC1CCCCC1)C1c2ccccc2-c2ccccc21
InChIKey: ZLOKXELXZVGWCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 378.52, ALogP 3.45, HBA 3, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(CN4CCOCC4)C4CC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: KIKQUCDNWWJYKH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 539.44, ALogP 4.68, HBA 7, HBD 3, PSA 116.78, QED 0.38
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)C[C@H](N)C(=O)O)c1
InChIKey: ZQGPIBRLGHFZBM-ZDJNDTJBSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 554.99, ALogP 0.15, HBA 9, HBD 5, PSA 197.89, QED 0.19
Compound (SMILES): CCC(=O)Nc1c(O)ccc2c(C)cc(=O)oc12
InChIKey: PAMPUFOZCVZKHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 52680 nM (pChEMBL 4.28000020980835)
Descriptors: MW 247.25, ALogP 2.16, HBA 4, HBD 2, PSA 79.54, QED 0.63
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccs2)s1
InChIKey: QQUDSWXKPOALSB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 3.23, HBA 7, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(C(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: PDYFOAWXTIQBJS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 616.73, ALogP 4.21, HBA 12, HBD 3, PSA 157.04, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN/C(N)=N/C(=O)NCCNC(=O)CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGVRMPOEWONZOW-CSJZEXOISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human Y1R expressed in SK-N-MC cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1122.3
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)N3CCC(N)CC3)c3cc(-c4ccc(C#N)cc4)c(-c4ccc(C)cc4)cc32)cc1
InChIKey: ZVTCFBORGRODAF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 538.7, ALogP 7.08, HBA 4, HBD 1, PSA 75.05, QED 0.26
Compound (SMILES): NC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: XEYZVUVCMNMUHN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 16 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 497.45, ALogP 5.32, HBA 7, HBD 3, PSA 91.99, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BCFONKCXMSSSBC-XHQBTEETSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of recombinant human galectin-3 expressed in Escherichia coli BL21 (DE3) cells binding to 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 400.4, ALogP -4.46, HBA 12, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): COc1ccc(Oc2cn[nH]c2)nc1-c1cccc(Cl)c1
InChIKey: MCFTUIWRAGXVOR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 301.73, ALogP 3.93, HBA 4, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIKey: AJSOGGXGYQZCBL-WGDIFIGCSA-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 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 507.57, ALogP 4.91, HBA 4, HBD 3, PSA 60.52, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4cnc5ccccc5c4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1Cl
InChIKey: ZANWIMBMDXYMTC-BQOYKFDPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 619.1, ALogP 2.86, HBA 10, HBD 3, PSA 156.69, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1cnc(Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: FCXCPMIRUGOQPE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.47, ALogP 1.93, HBA 6, HBD 2, PSA 104.54, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: KFDTVKMWNVZZEK-MSOLQXFVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 619.63, ALogP 3.36, HBA 8, HBD 5, PSA 179.64, QED 0.2
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIKey: WZGVSGJNHXEMNO-KBPBESRZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 328.37, ALogP 0.1, HBA 4, HBD 2, PSA 116.29, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1cnc2cc(C(N)=O)ccc21
InChIKey: BOWPVZOVWFBFAC-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.6, ALogP 2.63, HBA 10, HBD 3, PSA 177.97, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(-c4cccc5[nH]ccc45)nc(N4CCOC[C@H]4C)c3C2)cc1
InChIKey: JKTLMLKCZLXTFD-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 483.57, ALogP 4.06, HBA 6, HBD 1, PSA 83.58, QED 0.47
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3occc3c2)cc1.[I-]
InChIKey: JQDUJYGTLRIHOU-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 338.47, ALogP 5.36, HBA 2, HBD 0, PSA 22.37, QED 0.52
Compound (SMILES): COc1cc(C2NC(SCC(=O)Nc3ccc(C(C)=O)cc3)=NC(=O)C2C#N)cc(OC)c1OC
InChIKey: DCICWMIZVZGKFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 198.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.55, ALogP 2.95, HBA 9, HBD 2, PSA 139.11, QED 0.53
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCN(C)C)C(=O)c1cc3ccccc3o1)C2
InChIKey: BDTPLJTVOBGETJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 610.18, ALogP 5.52, HBA 6, HBD 1, PSA 92.09, QED 0.23
Compound (SMILES): CCOc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: QFVBULFWMRQZKW-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 677.76, ALogP 6.92, HBA 10, HBD 1, PSA 107.81, QED 0.17
Compound (SMILES): CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@@H](O)CO)cc1)C(=O)NO
InChIKey: SGDQOWMVSKWGAT-HUUCEWRRSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of recombinant Pseudomonas aeruginosa LpxC expressed in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.38, ALogP -1.26, HBA 6, HBD 6, PSA 144.91, QED 0.22
Compound (SMILES): CN(C(=O)N1CCC(CC(=O)N(c2cccc(F)c2)C2CCCC(F)(F)C2)(C(=O)O)CC1)c1ccccc1
InChIKey: RGCDAGDGOPHUSI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of ([125I]-Tyr4)-Angiotensin-II from recombinant human AT2R by gamma scintillation counter assay
Measurement: Ki = 0.342 nM (pChEMBL 9.470000267028809)
Descriptors: MW 531.58, ALogP 5.55, HBA 3, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): OB1OCc2ccc(-n3cc(CSc4ccccc4)nn3)cc21
InChIKey: PVFIKRUIKGHNIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 300.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.19
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(/C=C/C(C)=O)cc1)c1ccccc1
InChIKey: AUBIWYHXIZSQOQ-UHWCXKEXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full-length recombinant ER alpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescent polarization based-competition binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.48, ALogP 6.36, HBA 2, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): N#Cc1cccc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: RXANXGVEULKMLY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using relaxed pBR322 DNA as substrate preincubated for 5 mins followed by enzyme addition and measured after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.47, ALogP 2, HBA 7, HBD 2, PSA 116.58, QED 0.67
Compound (SMILES): Cl.O=C1Cn2ncc(Cl)c2-c2cc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)sc2N1
InChIKey: KWRREOGCIQXWNH-DFIJPDEKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.92, ALogP 3.37, HBA 6, HBD 3, PSA 88.05, QED 0.54
Compound (SMILES): COc1cn([C@@H](C[C@H]2CCCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: WVQIDDPAQZTNTF-QPPBQGQZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.98, ALogP 4.89, HBA 7, HBD 2, PSA 130.65, QED 0.42
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC(C)(C)C)c(OC)c2)cn1
InChIKey: BCOYQTYXUUHDTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 3987 nM (pChEMBL 5.39900016784668)
Descriptors: MW 447.54, ALogP 4.45, HBA 7, HBD 1, PSA 83.2, QED 0.47
Compound (SMILES): Nc1nc2ccn(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: CRAUADKOEAURAD-HNNXBMFYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 14640 nM (pChEMBL 4.829999923706055)
Descriptors: MW 456.46, ALogP 0.86, HBA 8, HBD 6, PSA 192.43, QED 0.23
Compound (SMILES): NNC(=O)CNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: MOHDZQZQSPHTQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 92580 nM (pChEMBL 4.03000020980835)
Descriptors: MW 353.45, ALogP 2.64, HBA 6, HBD 3, PSA 92.93, QED 0.38
Compound (SMILES): COc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@@H](C)CCO)c21
InChIKey: PUKABMLZTCFSHN-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 1.92, HBA 10, HBD 4, PSA 132.37, QED 0.36