lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)OC(C)(C)C
InChIKey: KGANZDFMICYOIB-HNNXBMFYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.35, ALogP 3.44, HBA 4, HBD 3, PSA 96.53, QED 0.56
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: AOALKJYBDKGQOB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.49, ALogP 3.98, HBA 7, HBD 2, PSA 119.13, QED 0.42
Compound (SMILES): Nc1nc(-c2ccco2)nc2c1nc(-c1ccco1)n2[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: JFKRMUAVFJYHNX-KGBXAXFASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 293.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 369.34, ALogP 1.18, HBA 10, HBD 3, PSA 145.59, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1OCC(=O)NO
InChIKey: XHPAVNWBZMSZDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 427.44 nM (pChEMBL 6.369999885559082)
Descriptors: MW 345.36, ALogP 3.17, HBA 5, HBD 2, PSA 95.24, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: JZNULZCLKROVLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 227.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.75
Compound (SMILES): CCOc1ncc2cc(-c3ccc4c(c3)N3CCCC3CO4)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: LLNOSMJAMABNMK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methione as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 506.51, ALogP 4.81, HBA 8, HBD 0, PSA 78.71, QED 0.37
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)NCC3CCN(C)CC3)cc2)cc(OC)c1
InChIKey: YZWKSSVFOBSXRA-SNAWJCMRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 908.36 nM (pChEMBL 6.039999961853027)
Descriptors: MW 409.53, ALogP 4.34, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): CN(CCCO[C@H]1C[C@H](Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIKey: IPHIYOXVUOYUTO-KWWSLGSDSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 814.87, ALogP 5.82, HBA 11, HBD 3, PSA 167.86, QED 0.11
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MNPXBUYCRCAADV-HBILRMSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 73.77 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C(C)C)c1)NC(=O)C2=C(C)C
InChIKey: BDCSETNICPMAGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.56, ALogP 4.69, HBA 6, HBD 2, PSA 102.32, QED 0.51
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3cccc(F)c3)ccc(O)c2N1
InChIKey: UDXFHUVAMTVKNL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.02399 nM (pChEMBL 10.619999885559082)
Descriptors: MW 346.36, ALogP 1.73, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCCc2ccccc2)cc1
InChIKey: JVISLMUEIDICAV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 27720 nM (pChEMBL 4.559999942779541)
Descriptors: MW 370.5, ALogP 5.66, HBA 3, HBD 0, PSA 27.05, QED 0.37
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CC(C3CC3)C4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: MJBQUJSHJXMPGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 483.55, ALogP 4.69, HBA 7, HBD 1, PSA 90.52, QED 0.43
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2cccnc2)cc1)C(N)=O)C(C)(C)C
InChIKey: FBFZRAAQUURIAA-BXXSPATCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 509.61, ALogP 0.77, HBA 6, HBD 4, PSA 154.72, QED 0.41
Compound (SMILES): [O-][S+](Cc1ccc(F)cc1)c1ccc2cc(Br)ccc2n1
InChIKey: XRKCXKZAVPABCQ-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Binding affinity to TLR2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.24, ALogP 4.44, HBA 2, HBD 0, PSA 35.95, QED 0.64
Compound (SMILES): Cc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: CRLFCKNBDNTEBA-YRNVUSSQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 579.1, ALogP 7.03, HBA 7, HBD 2, PSA 92.27, QED 0.17
Compound (SMILES): COc1ccccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1
InChIKey: KVAXKULIHLBOIG-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.36, ALogP 2.59, HBA 4, HBD 3, PSA 104.06, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: OFTYMMAJWUKUFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 448.54, ALogP 4.45, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): CO[C@]1(C(=O)N[C@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: GBLBJPZSROAGMF-KFDHSVMUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: RET Wild Type Assay at KM: In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.015% BriJ 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (FITC-AHA-KKKKD DIYFFFG-NH2) and 25 μM ATP at 25° C. for 120 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 533.61, ALogP 4.2, HBA 9, HBD 3, PSA 135.53, QED 0.31
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)n3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: WPKGFVCMLMHAIO-PIGCSEJVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 498.43, ALogP 3.8, HBA 6, HBD 0, PSA 85.8, QED 0.34
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1cccc(F)c1
InChIKey: JPGLJXMLPSGHST-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.51, ALogP 4.02, HBA 5, HBD 1, PSA 85.67, QED 0.3
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1-c1ccccc1
InChIKey: PSYRJQRFJSEGCU-BSRQYYOTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 10313 nM (pChEMBL 4.989999771118164)
Descriptors: MW 531.62, ALogP 7.65, HBA 8, HBD 0, PSA 91.08, QED 0.2
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: GZBHUQSKGLDPFR-LVBUJRILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1156.32
Compound (SMILES): Cc1cc(CNc2ccccc2)cc(C)c1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ZEZCOKVXQVYETH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.53, ALogP 5.31, HBA 5, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)OC)cc3)nc3ccccc3c2[nH]1
InChIKey: RRAWJMGEFWTBKL-SAPNQHFASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 442.56, ALogP 6.72, HBA 5, HBD 2, PSA 79.9, QED 0.22
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIKey: GLECNDWBPJKEHJ-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 372.42, ALogP 3.36, HBA 4, HBD 3, PSA 104.06, QED 0.62
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cn[nH]c2)c2nccc(Cl)c12
InChIKey: BEWUZRPXQMNVQT-QMMMGPOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 394.83, ALogP 2.4, HBA 9, HBD 4, PSA 160.14, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(C)c3c(=O)[nH]c(=O)[nH]c3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: GFXPOQIUSKLVDY-IBGZPJMESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.35
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=S)n2cncn2)CC1
InChIKey: PONIFPWSLBYJST-FGZHOGPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 3.11, HBA 7, HBD 0, PSA 72.72, QED 0.42
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: HTNHXOPIEJQITI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 257.33, ALogP 2.82, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccccc1
InChIKey: QAUJVZNCFSFCBO-DMCYNCHTSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 524.59, ALogP 4.64, HBA 5, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): N=c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H]4C[C@@H](NC(=O)c5c[nH]nn5)CN4C(=O)c4cnoc4C4CC4)C(=O)O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: LPWCJLPWADSPOW-MATHUIJASA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1004.97
Compound (SMILES): Cc1ccc(C2CC(=O)C(=CNCCN3CCNCC3)C(=O)C2)cc1
InChIKey: SZWZTRVBYFUXEB-JXAWBTAJSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.46, ALogP 1.39, HBA 5, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(=O)NC5=O)nn34)cc2)CC1
InChIKey: UMMNIAUFUJLWSP-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 420.5, ALogP 2.47, HBA 8, HBD 1, PSA 82.84, QED 0.65
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: QZISTFIOPIRGSR-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 5.25, HBA 7, HBD 0, PSA 79.38, QED 0.24
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)NC2
InChIKey: SRUXQNNPEVMXJL-GHAYHXEXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 802.97, ALogP 4.51, HBA 8, HBD 6, PSA 175.99, QED 0.17
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1[N+](=O)[O-]
InChIKey: MARZMZSGVUSJEW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 479.94, ALogP 2.88, HBA 7, HBD 0, PSA 116.05, QED 0.26
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2ccc(N(Cc3cccc(F)c3)C(=O)c3ccccc3C)cc2)CC1
InChIKey: SEWOKOLYXVTMRX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.61, ALogP 5.33, HBA 4, HBD 0, PSA 66.92, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)ccc1F
InChIKey: QPDPAWXTOAVKLC-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to recombinant his tagged EPHA2 (D596 to G900 residues) (unknown origin) expressed in Escherichia coli rosetta BL21(D3)-R3-pRARE2 competent cells assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 429.48, ALogP 3.13, HBA 7, HBD 3, PSA 105.24, QED 0.57
Compound (SMILES): O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: IYMHVUYNBVWXKH-MXTVWRFXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 784.54, ALogP 0.67, HBA 22, HBD 13, PSA 377.42, QED 0.07
Compound (SMILES): FC[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: LMPMIUFHDQUNNG-BXWFABGCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 426.92, ALogP 5.11, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccc3)nn2)cc1
InChIKey: ZGBGXAPCCQKQFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 1949 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.49, ALogP 2.52, HBA 6, HBD 2, PSA 115.04, QED 0.61
Compound (SMILES): OCCn1c(Sc2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIKey: KQMNIENXESZYRN-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.25, ALogP 4.49, HBA 4, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): CN(C[C@H](N)c1ccccc1)S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: FNCHZOWWNSAAOH-HNNXBMFYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 326.37, ALogP 2.29, HBA 3, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: SWRCSUDDSSRBLV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.87, ALogP 4.82, HBA 4, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCC2
InChIKey: VDIXWVWHBLRRSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 310.78, ALogP 4.75, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): COc1cc(C(=O)C(C)(C)C)c(OC)cc1CCN.Cl
InChIKey: TWZCNGRSWNFZKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.35, ALogP 2.43, HBA 4, HBD 1, PSA 61.55, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: QZMQBBJSKBMVQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.57, ALogP 2.55, HBA 6, HBD 2, PSA 115.04, QED 0.52
Compound (SMILES): CNC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: IBMWPTXMJVFLFJ-IRFCIJBXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 569.69, ALogP 2.65, HBA 5, HBD 4, PSA 136.71, QED 0.3
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CN2
InChIKey: OUOIQYPGNJQHIR-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 354.41, ALogP 2.3, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): O=C(NO)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: WAHOUKNRSPPSGU-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.19, ALogP 3.97, HBA 4, HBD 2, PSA 67.15, QED 0.56
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccccn4)c3c2)c1
InChIKey: FGDLVDGQIYUVAG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.47, ALogP 4.4, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(F)c(OCc3cccc(I)c3)ccc12
InChIKey: KFBDZCDVKXAKOT-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.22, ALogP 4.05, HBA 4, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC(C)(C)C(=O)O)C2)c(OC(F)F)n1
InChIKey: VHNLQFGFTLVHOM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 503.55, ALogP 4.33, HBA 5, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(O)CC3)cn2)c1C
InChIKey: ZNFUSYMJJYYAOD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 622.77, ALogP 4.69, HBA 8, HBD 5, PSA 139.71, QED 0.14
Compound (SMILES): COc1cccc(-n2nc(C(C)n3nc(C)c4c(N)ncnc43)c3ccc(Cl)cc32)c1
InChIKey: ZIWOUFMOPJRBIW-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) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.9, ALogP 4.33, HBA 8, HBD 1, PSA 96.67, QED 0.45
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccccc4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: CHIYOAONIOVAAV-XHPZSVGJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.44, ALogP 3.76, HBA 8, HBD 4, PSA 134.25, QED 0.26
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4ccccc4NC(=O)c4cc(=O)c5ccccc5o4)cc3)CC2)cc1OC
InChIKey: IZLHVPYAKRKOKX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 618.69, ALogP 5.64, HBA 8, HBD 2, PSA 113.35, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CN/C=C/C(=O)/C=C/c2cc3ccccc3oc2=O)cc1
InChIKey: KTBNDQCZXDKUFN-NJHWEWLZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 410.45, ALogP 2.33, HBA 6, HBD 2, PSA 119.47, QED 0.46
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCC(C)F)cc1
InChIKey: LBRGLDUBQFRXTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 259.3, ALogP 1.53, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CCc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: XZVWAZGEOTZQIS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 243.31, ALogP 2.43, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: AIBZOXIWLFUJES-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 441.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.52, ALogP 2.41, HBA 8, HBD 3, PSA 159.06, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)c3c2cnn3C(C)C)cc1OC
InChIKey: IRQHLYUJXMBAOL-IBGZPJMESA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of SPTLC2 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 482.97, ALogP 4.66, HBA 6, HBD 1, PSA 85.69, QED 0.55
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](C2CC2)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: RSKWREFNJBSZMY-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 484.54, ALogP 5.05, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: GGVMIEIIPMPQOR-BYVXLYMMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 558.68, ALogP 2.58, HBA 7, HBD 3, PSA 143.44, QED 0.33
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cnn[nH]4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: FEBBJZIRZCWBBW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.86, ALogP 1.74, HBA 9, HBD 2, PSA 131.54, QED 0.34
Compound (SMILES): COc1ccc([S+]([O-])c2nc3ccccc3[nH]2)cc1
InChIKey: YXUUCLBFFNSFRC-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 36450 nM (pChEMBL 4.440000057220459)
Descriptors: MW 272.33, ALogP 2.74, HBA 3, HBD 1, PSA 60.97, QED 0.75
Compound (SMILES): Cc1cc(-c2ccco2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: VYSLGGBCFYMIPF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.45, ALogP 3.19, HBA 9, HBD 1, PSA 100, QED 0.56
Compound (SMILES): N#CCC(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: AGHJVLOGXMDDNT-NSISKUIASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 476.97, ALogP 3.92, HBA 7, HBD 1, PSA 105.72, QED 0.6
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(CCN2CCCC2)C3=O)cc1
InChIKey: HYXHCHHSFGNEPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 477.59, ALogP 3.32, HBA 5, HBD 1, PSA 86.79, QED 0.53
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: SFRNVAHAKLYGTH-UENHJXRBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 392.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 543.63, ALogP 4.18, HBA 8, HBD 3, PSA 138.44, QED 0.31
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2[C@@]2(C)NC(c3ccc(-c4scnc4C)cc3)=NC2=O)C(C)(C)C)on1
InChIKey: TZEXXAFZJBGPFF-YFSFYVHYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 535.67, ALogP 3.84, HBA 8, HBD 2, PSA 120.92, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(O[C@H]5C[C@H](Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
InChIKey: QQVCUSPUMMUFTD-JBVRKRIASA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to his-tagged BRM bromodomain (unknown origin) assessed as dissociation constant
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1121.42
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)NC(C)c2cccc(-c3nccs3)c2)c1
InChIKey: FPOLYZWYHASUAT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.51, ALogP 4.9, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): COC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2c(C)cc(=O)oc12
InChIKey: LYSZJQBPRRDXLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 62287 nM (pChEMBL 4.210000038146973)
Descriptors: MW 403.41, ALogP 2.11, HBA 7, HBD 1, PSA 125.9, QED 0.51
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4cccnc4)c3c2)c1
InChIKey: CSVGJHMOVXFLBC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.33, ALogP 4.49, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1[C@H](c3cc([N+](=O)[O-])cc(OC)c3OCC(=O)O)N(C)C(=O)[C@@H]1C)C2(C)C
InChIKey: PGHDTEOXCASCRK-UGAOPGRHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 707.69, ALogP 4.07, HBA 11, HBD 2, PSA 204.51, QED 0.2
Compound (SMILES): C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CCC(C)(C)O)C(=O)[C@H]1C
InChIKey: ZLMFOLPOQZUVFK-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 104.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 431.44, ALogP 2.54, HBA 7, HBD 3, PSA 101.82, QED 0.48
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2cc(-c3ccc(Cl)cc3F)ccn2)CC1
InChIKey: MKNJHNHCABPZLE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.91, ALogP 4.35, HBA 4, HBD 1, PSA 69.3, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C)cc3nc(OC(F)F)cnc23)cc1
InChIKey: VQEBRBZPGXOBSX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.31, ALogP 4.22, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4cccc(C)c4)cn5C)cc3F)c2cc1OC
InChIKey: TZFAMUMVJZGJNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 563.59, ALogP 6.54, HBA 9, HBD 1, PSA 100.39, QED 0.23
Compound (SMILES): COc1ccc(Nc2cccc(Cl)c2-c2ccccc2)c(C(=O)O)c1
InChIKey: IOVAPCNPVOYVSG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.81, ALogP 5.46, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCCCOc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: RARYLAJQRAXLEG-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.42, ALogP 3.71, HBA 5, HBD 0, PSA 50.03, QED 0.63
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: VVOJECSTVKGBLZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 binding to His6-fused human CBP bromodomain (R1081 to G1197 residues) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 833.87, ALogP 4.52, HBA 12, HBD 4, PSA 210.51, QED 0.06
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccncc34)nn2)nc(N)n1
InChIKey: XHTSDSGJGPCSHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: NDRHTROVESKHSY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.34, ALogP 6.94, HBA 4, HBD 3, PSA 98.04, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: JYQWLIKKTHHVQH-RYWRPSSMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 616.54
Compound (SMILES): NS(=O)(=O)c1cccc(CNC(=O)c2cccc(S(=O)(=O)F)c2)c1
InChIKey: VKDXLVMBIAQOFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.4, ALogP 0.92, HBA 5, HBD 2, PSA 123.4, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
InChIKey: VOTGJIBEBRYYHC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.39, ALogP 0.09, HBA 7, HBD 5, PSA 154.24, QED 0.38
Compound (SMILES): C#CCCCN(C)CCCS(=O)(=O)CCCC[C@@H]1C(=O)O[C@H]1CCCCCCCCCC
InChIKey: SUOZFKPRCIPXMF-DQEYMECFSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin)
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 469.73, ALogP 5.38, HBA 5, HBD 0, PSA 63.68, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3cccc(-c4cccnc4)c3)CC2)cc1)c1cc(=O)c2ccccc2o1
InChIKey: LVZALYGEQDWFCR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 635.72, ALogP 6.68, HBA 7, HBD 2, PSA 107.78, QED 0.19
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CC(NC(=O)COC3CCC3)(C1)C2
InChIKey: FLIKKBSCXDDPOI-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.86, ALogP 2.2, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): O=C(c1cccnc1)N1CCN(Cc2cc(Cl)cc(Cl)c2OC(F)F)CC1
InChIKey: UXYNEMOAHBVIGV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.25, ALogP 3.95, HBA 4, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): C=CCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: RCZWXTFVEXWGAY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 534.63, ALogP 3.51, HBA 11, HBD 1, PSA 109.89, QED 0.3
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(F)c3)c2=O)c1
InChIKey: PNRRIWNSLDUDDQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 508.39, ALogP 5.02, HBA 8, HBD 0, PSA 58.28, QED 0.28
Compound (SMILES): CN/N=C/c1coc2ccccc2c1=O
InChIKey: CSKVNQMICWIARL-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 202.21, ALogP 1.35, HBA 4, HBD 1, PSA 54.6, QED 0.59
Compound (SMILES): Brc1ccccc1Nc1nc(-c2cnc3ncccn23)cs1
InChIKey: RALINTHGVJQCIZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.25, ALogP 4.36, HBA 6, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1
InChIKey: SBOJRGLZMSPLHD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by SPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 615.64, ALogP 6.45, HBA 7, HBD 1, PSA 99.73, QED 0.23