lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.[Cl-]
InChIKey: HVVLGXULBVAFRZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human recombinant adrenergic alpha2B receptor expressed in CHO cell assessed as inhibition constant by radioactive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.46, ALogP 2.37, HBA 6, HBD 2, PSA 88.34, QED 0.49
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2scnc2c1)CC3
InChIKey: ZFQNGSWXFQVJFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 408.52, ALogP 5.27, HBA 6, HBD 0, PSA 47.73, QED 0.39
Compound (SMILES): CC(C)(CO)C(=O)n1nc(C2CCOCC2)c(F)c1NCc1ccc(Cl)s1
InChIKey: KEJQPLBDPVKEMM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 415.92, ALogP 3.9, HBA 7, HBD 2, PSA 76.38, QED 0.75
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCC/C=C/C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: QYABZMRLXVRUMQ-NGBHQVPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 123.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1122.29
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CC#N)n2)sn1
InChIKey: PIAOPVOJTUSVEB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.83
Compound (SMILES): Clc1ccc(COc2ccccc2CNCc2ccncc2)cc1
InChIKey: PTULWTCPJCOXCV-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Binding affinity to wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 5 mins by Ellman's method based Michaelis-Menten analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): COC(=O)CCCn1ccc2cc(NC(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: RQIUMBGWRNRMJM-LPSAYFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.56, ALogP 4.93, HBA 4, HBD 2, PSA 72.36, QED 0.62
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)c2)cc1
InChIKey: PMKGMHMKOAVCLM-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 608.71, ALogP 6.51, HBA 8, HBD 3, PSA 116.55, QED 0.15
Compound (SMILES): Cc1cc(=O)c(C(=O)NCc2c(F)cc(-c3cccc(S(=O)(=O)F)c3)cc2F)nn1-c1ccccc1
InChIKey: KCMSIHHWMOTDFN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of N-terminal his-tagged WDR5 (1 to 334 residues) (unknown origin) measured after 30 mins by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.5, ALogP 4.07, HBA 6, HBD 1, PSA 98.13, QED 0.39
Compound (SMILES): Cc1cc(C(=O)O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)o1
InChIKey: PCVYSWRYSJAGQQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 2437 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.49, ALogP 5.84, HBA 4, HBD 2, PSA 88.77, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(F)cc(F)c1O
InChIKey: FQCBOPWQUHBPBB-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase assessed as inhibition of PL-mediated DDAO-ol hydrolysis by measuring inhibition constant using DDAO-ol as fluorescent substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 410.2, ALogP 6.02, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: NKKLZQAIJJQHIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 562.07, ALogP 6.9, HBA 7, HBD 2, PSA 97.84, QED 0.2
Compound (SMILES): O=C(NCc1cn(-c2cc(Cl)ccn2)nn1)c1cnc(-c2ccc(NS(=O)(=O)N3CCOCC3)cc2)s1
InChIKey: GLHRTTZZKYPKRA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 104.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 561.05, ALogP 2.36, HBA 10, HBD 2, PSA 144.23, QED 0.33
Compound (SMILES): Nc1cc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1S(N)(=O)=O
InChIKey: IOUTWIGNKRIKAZ-URYVQPGZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4014 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.31
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccc(N3CCC(=O)NC3=O)c2)cc1Cl
InChIKey: KUJRWRWBXCVOAF-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 3.42, HBA 3, HBD 3, PSA 90.54, QED 0.75
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2ncc3sccc3c2=O)cc1
InChIKey: JYGXOHGUWWCVPV-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 327.41, ALogP 2.64, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(CCC(=O)N(C)C)ccc4OC)cc32)c1
InChIKey: FSDWMNQLRPNHQL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 593.75, ALogP 4.6, HBA 6, HBD 1, PSA 105.25, QED 0.35
Compound (SMILES): COc1ccc(O)c(-c2n[nH]c(=S)n2[C@@H]2C[C@H]2c2ccccc2)c1
InChIKey: DWXRKJQWAJZRLN-DZGCQCFKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 339.42, ALogP 4.05, HBA 5, HBD 2, PSA 63.07, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C4CCCC4)CC3)nc2N1C1CCCC1
InChIKey: GYZIZQNRYSAHLB-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1408.8 nM (pChEMBL 5.849999904632568)
Descriptors: MW 616.81, ALogP 4.18, HBA 9, HBD 1, PSA 97.38, QED 0.47
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N[C@H](C)c4ccccc4)nc(Cl)nc32)[C@@H]1O
InChIKey: KDXYZCRYZVURRJ-BTMJSYPGSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 622.03, ALogP 2.44, HBA 11, HBD 5, PSA 189.15, QED 0.09
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: JNETXFJXWDZBRE-RJKLHVOGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of his-tagged [125I]-ghrelin from eYFP-labelled GHSR1a (unknown origin) transfected in HEK293 cells incubated for 20 mins by radioligand binding assay
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 3370.92
Compound (SMILES): OC(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: VXCOBPFTHJKDJX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.47, ALogP 4.08, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCC(C)(C)NC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: QDZOFGOMFUHMCC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.6, ALogP 4.12, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C=C(F)C(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5nccc6cccc(C#N)c56)c(Cl)cc4c32)C[C@H]1CC#N
InChIKey: SHVNKFDUHZECBC-PXMCIRSJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 695.17, ALogP 7.25, HBA 9, HBD 0, PSA 123.96, QED 0.16
Compound (SMILES): COc1cc(OCCc2ccc[n+]([O-])c2)ccc1Cl
InChIKey: ZQJIPRSSXZMFFU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 279.72, ALogP 2.6, HBA 3, HBD 0, PSA 45.4, QED 0.62
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: PDFBJEYJDVRNBX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.32, ALogP 3.09, HBA 3, HBD 1, PSA 54.86, QED 0.8
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nc3ccccc3s2)CC1)c1c(F)cccc1Cl
InChIKey: GQLAKWIDZOLEQQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 567.06, ALogP 6.5, HBA 7, HBD 1, PSA 67.35, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: DCXHHJBCXOPIDF-UEFISRJMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2118.51
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: OKHCGJQUKXTRNR-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor assessed as inhibition constant
Measurement: Ki = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 355.43, ALogP 3.55, HBA 5, HBD 2, PSA 62.16, QED 0.88
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCc3ccc4c(c3)OCO4)cc2O1
InChIKey: XKRWTGUZQTWXFX-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 2.73, HBA 7, HBD 2, PSA 86.25, QED 0.64
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(O)c2)C1=O
InChIKey: IDUGGIJECALWLH-WDZFZDKYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to recombinant human BAG3 domain assessed as dissociation constant by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 323.33, ALogP 1.7, HBA 7, HBD 2, PSA 104.14, QED 0.49
Compound (SMILES): N#Cc1cc(OC2CNC2)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: SQDVWXKLLQAIME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.55, ALogP 1.35, HBA 9, HBD 3, PSA 137.84, QED 0.45
Compound (SMILES): OC[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1
InChIKey: LVUCTISISVRTJU-SNVBAGLBSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.34, ALogP 1.07, HBA 7, HBD 2, PSA 79.1, QED 0.86
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1
InChIKey: VJFFLJJDWCFEBR-JQSHXNIYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 634.46, ALogP 3.53, HBA 12, HBD 2, PSA 133.23, QED 0.27
Compound (SMILES): CN1CCN(c2cc(-c3ccsc3)cc(C3CCCCC3)n2)CC1
InChIKey: YLCOJAHGOMTYHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-NMSP from D2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.52, ALogP 4.61, HBA 4, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3cscn3)nc12
InChIKey: OQYUEKNIOFLPLT-OLZOCXBDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 3.27, HBA 9, HBD 0, PSA 63.61, QED 0.65
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)nc2ccsc12
InChIKey: OVDPHVKREUITMK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.54, ALogP 5.19, HBA 6, HBD 3, PSA 78.94, QED 0.39
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)Cc3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: NXNXQWYECCZJAD-MOPGFXCFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 633.65, ALogP 3.29, HBA 8, HBD 5, PSA 179.64, QED 0.19
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6cc(F)c(F)cc6[nH]5)c(Cl)c4)n3)cc2nn1C
InChIKey: XQFNOSLDNBPLNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 530.97, ALogP 6.66, HBA 7, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NC
InChIKey: YGYDLLIBDNXPTH-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 470.56, ALogP 2.39, HBA 10, HBD 3, PSA 143.79, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)c3ccccn3)cc2)cc1
InChIKey: CVJLMRJTALEROF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.43, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N2CCN(C(=O)c3ccc(CNc4n[nH]c5ccccc45)cc3)CC2)c1
InChIKey: SXNXSYJPLDULBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 588.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 487.99, ALogP 4.74, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): COc1ccc(SC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: OVZPYFOIGDYLFC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 312.35, ALogP 3.46, HBA 5, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): CN(C)c1nn(CC(=O)N[C@H]2C[C@@](C)(O)C2)c(=O)c2cc3sccc3n12
InChIKey: QJMVDCVSVWLEKM-RKQQLJTISA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 0.81, HBA 8, HBD 2, PSA 91.87, QED 0.7
Compound (SMILES): O=C(Nc1noc(-c2ccccc2)n1)c1cccc(Cl)c1
InChIKey: MYJULLZMAOHKKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cnc1C(=O)NCC(F)(F)F
InChIKey: OASYTCDRFWTGNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 240.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.46, ALogP 2.41, HBA 8, HBD 1, PSA 90.22, QED 0.53
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: LHDIGZOUPVIOQB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.35, ALogP 4.52, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(CCO)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: BHFWGYATBPONNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 501.53, ALogP 2.62, HBA 8, HBD 2, PSA 91.57, QED 0.47
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)Nc2ccc(OC(F)(F)F)cc2)s1
InChIKey: MCGHHRSLXUVNHK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 610.58, ALogP 8.21, HBA 5, HBD 2, PSA 80.42, QED 0.14
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: CDRLETDGBROVGR-HWLDZIHSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 620.44, ALogP 2.88, HBA 12, HBD 3, PSA 144.23, QED 0.25
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: BFOQSHMUEGCJMI-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.23, ALogP 3.74, HBA 5, HBD 2, PSA 90.94, QED 0.69
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4cccc(NC(=O)c5ccccc5)c4)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: WLSZBQRMHRUSIR-WJOKGBTCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 629.77, ALogP 5.69, HBA 9, HBD 2, PSA 104.62, QED 0.23
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCCCCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
InChIKey: TZAXVGPREHBRRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using vivazine as substrate measured for 180 mins by time-course saturation based NanoBRET assay
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 921.5, ALogP 9.56, HBA 12, HBD 2, PSA 160.58, QED 0.04
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: CNFNOHHTDNAGNI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.26, ALogP 3.59, HBA 3, HBD 1, PSA 80.44, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NO)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: DMQAMFFCMRUMDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 505, ALogP 4.58, HBA 8, HBD 5, PSA 145.34, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cccc(Cl)c3)nc2C)ccc1OC
InChIKey: RGGQDYGZRABKOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.07, ALogP 4.99, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)NCCO)C4)cc1F)(C3)C2
InChIKey: ICCSYSACCJYROC-QPNWFBMVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 500.66, ALogP 4.02, HBA 4, HBD 4, PSA 93.7, QED 0.46
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(Cl)c2)s1)NO
InChIKey: UFBBFWXXLQXJOC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 381.89, ALogP 3.65, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): CCC(NCc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: TUANOMNJZUJBBW-ZFOACGMSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 754.73, ALogP 6.88, HBA 10, HBD 1, PSA 113.27, QED 0.08
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(I)cc2)c1
InChIKey: DPPNQFOFGIUAHI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 341.15, ALogP 2.55, HBA 2, HBD 0, PSA 36.17, QED 0.49
Compound (SMILES): CNCCCNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: VVALBICOPAGWCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.54, ALogP 3.31, HBA 7, HBD 4, PSA 102.41, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(F)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CQRKBXBYLFHRKY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7533.56 nM (pChEMBL 5.119999885559082)
Descriptors: MW 464.52, ALogP 2.28, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): CC(C)CNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ONBFTLFVPIUSIX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 415.22, ALogP 3, HBA 6, HBD 4, PSA 124.67, QED 0.26
Compound (SMILES): COc1ccc([As](O)O)cc1NC(=O)COCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIKey: QRXGZMOAIBXQML-WHSBFGAESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins in presence of beta-mercaptoethanol by Celltiter-glo luminescent analysis
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 690.65
Compound (SMILES): O=C(NCc1cn2cc(CNCC34CC(F)(C3)C4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: ULRNUNOJTSHKGR-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 446.49, ALogP 2.25, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc[nH]1)C(=O)Nc1nccs1
InChIKey: LKVJBQGWWILNEP-QMMMGPOBSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 1.26, HBA 5, HBD 3, PSA 99.77, QED 0.77
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCCCc3ccccc3)cc2)SC1=S
InChIKey: YZJIEJNTWQZPBW-RGEXLXHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal polyHis-tagged human PTP1B1 (1 to 303 residues) expressed in Escherichia coli BL21(DE3)pLysS using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.55, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3ncc(C4=CCCCC4)c3n2)CC1
InChIKey: AIIDSRZMVCLNCF-HZCBDIJESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.72, ALogP 4.9, HBA 8, HBD 3, PSA 117.65, QED 0.39
Compound (SMILES): COc1ccc(Cc2ccccc2S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: CFZDIIZEWPKSHS-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: IC50 = 5287 nM (pChEMBL 5.28000020980835)
Descriptors: MW 392.47, ALogP 1.18, HBA 7, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CCOC(C)CNC(=O)c1cn(C2COC2)c2cccc(Cl)c12
InChIKey: OYIXCRSQYWPBDP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @ 1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @ 10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.82, ALogP 3.02, HBA 4, HBD 1, PSA 52.49, QED 0.88
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)CCCCCC(=O)Nc1ccccc1
InChIKey: VMIFYJGFSHVYHC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.51, ALogP 5.46, HBA 3, HBD 3, PSA 84.22, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccccc1
InChIKey: BFLUTVSZXGZBQE-AWEZNQCLSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.4, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: YLHSFRZHEMHKAF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 429.86, ALogP 2.39, HBA 6, HBD 2, PSA 110.52, QED 0.57
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
InChIKey: YODMLRHFGATDGU-OGBBLICMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 624.06, ALogP 5.29, HBA 8, HBD 2, PSA 92.43, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-DJNSEWAMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of vascular cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in vascular cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): C[C@H](Cc1cc(C(=O)O)co1)[C@]1(C)CC[C@]2(C)C1=CC[C@@]13C[C@@]14CC[C@@H](O)C(C)(C)[C@@H]4CC[C@H]32
InChIKey: QZKDGWGGMJODFU-LYWHUZORSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 (unknown origin) preincubated for 30 mins followed by ATP addition measured for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 466.66, ALogP 6.88, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=C(c1cn(CCOc2ccc3c(c2)OCO3)c2ccc(Br)cc12)C(F)(F)F
InChIKey: GBNLULADPUFYJJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.21, ALogP 4.96, HBA 5, HBD 0, PSA 49.69, QED 0.51
Compound (SMILES): CCCN1CCCCCc2cccc(c2)C[C@@H]([C@H](O)CNC(C)(C)c2cccc(OC)c2)NC(=O)c2cccc(c2)C1=O
InChIKey: PYBIHWRQNXYDCA-JHOUSYSJSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition of Plasmodium falciparum PMIV using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 585.79, ALogP 5.5, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): Cc1ccccc1C1=C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)C(=O)NC1=O
InChIKey: SXUKDEXJMNPIOD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 489.37, ALogP 4.57, HBA 5, HBD 1, PSA 68.92, QED 0.4
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
InChIKey: POVQLNNVZMUNCT-SILNSSARSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal polyHis-tagged human PTP1B1 (1 to 303 residues) expressed in Escherichia coli BL21(DE3)pLysS using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 441.57, ALogP 4.76, HBA 5, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): C[C@H](CO)Nc1nc(NCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: VGWMBDZQTLCXPK-SSDOTTSWSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.32, ALogP 1.43, HBA 7, HBD 4, PSA 111.64, QED 0.54
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCC(=O)NCc5ccc(C(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: FZTMVYQHIOEHIG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 715.86, ALogP 4.65, HBA 13, HBD 4, PSA 186.14, QED 0.03
Compound (SMILES): CCC(Sc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1)C(N)=O
InChIKey: IQWUQCPIOBQMPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.38, ALogP 1.6, HBA 6, HBD 2, PSA 106.66, QED 0.54
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: KIJPBYWZPRDUHB-UGUYLWEFSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 385.51, ALogP 0.42, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CC4CC3CN4S(=O)(=O)c3ccc(Cl)c(Cl)c3)ncnc12
InChIKey: MDHRWZXWLXICRG-NFOMZHRRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 512.49, ALogP 4.25, HBA 7, HBD 1, PSA 78.43, QED 0.53
Compound (SMILES): COc1ccc([C@H]2[C@H](COC(=O)c3ccc(C(=O)NO)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: YONFXCGSVGYJHD-CYFREDJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 552.54, ALogP 3.11, HBA 10, HBD 3, PSA 153.09, QED 0.15
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCCCC(=O)NO)s2)cc1
InChIKey: RKFQLKMCQAUMBQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 80.42 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.49, ALogP 3.39, HBA 6, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): CN(CCOc1cccc2nc(N)ccc12)CCOc1cccc2nc(N)ccc12
InChIKey: WMHILTZOLODVHH-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag cleaved human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins in presence of 0.005% Tween20 and 2% DMSO by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.49, ALogP 3.34, HBA 7, HBD 2, PSA 99.52, QED 0.47
Compound (SMILES): CCc1cccc(CC)c1Nc1cccc(NC(C)C)n1
InChIKey: FJPRPNMXFXAGMM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.42, ALogP 4.77, HBA 3, HBD 2, PSA 36.95, QED 0.8