lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
InChIKey: YWNDUCFQXOXSHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 296.35, ALogP 4.03, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCNCCNCC1
InChIKey: PURVVUSHSYEWLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system after 1 hr in presence of ULight-labeled peptide substrate and ATP by LANCE ultra kinase assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 489, ALogP 3.44, HBA 8, HBD 3, PSA 83.57, QED 0.42
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-DGXMUYMBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2ccccc21
InChIKey: QKYUTWNCIPAGNF-ROMGYVFFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.55, ALogP 3.86, HBA 5, HBD 3, PSA 133.96, QED 0.5
Compound (SMILES): COc1cc(Nc2ccnc3ccccc23)cc(OC)c1OC
InChIKey: YUFKUUNLQBRXJX-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.35, ALogP 4, HBA 5, HBD 1, PSA 52.61, QED 0.77
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(C#N)cc2)c(C)o1
InChIKey: JYAJWFROASEURW-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 290.34, ALogP 2.25, HBA 4, HBD 1, PSA 83.1, QED 0.94
Compound (SMILES): COc1cccc(F)c1C(=O)Nc1cc(S(C)(=O)=O)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: OQVVAEQWZXYLRF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.56, ALogP 4.82, HBA 6, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): CC(C)(C)CNc1nccc(NCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IDMSKUFQFIZZEM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 223.32, ALogP 1.31, HBA 5, HBD 3, PSA 75.86, QED 0.7
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: YMFLZAHPVOCBDO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 580.71, ALogP 6.47, HBA 7, HBD 0, PSA 94.39, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: MSDYFPQSHBNBDZ-INDFMFHKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 13759 nM (pChEMBL 4.860000133514404)
Descriptors: MW 3516.1
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCC2)cc1OC
InChIKey: BZAIUVRMAVNUQS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.47, ALogP 3.37, HBA 5, HBD 1, PSA 68.62, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(CCCN3CCOCC3)S(C)(=O)=O)CC2)n1
InChIKey: ZRYVMWWFILNTSK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 665.77, ALogP 1.95, HBA 13, HBD 0, PSA 131.28, QED 0.3
Compound (SMILES): O=C(Cn1nnnc1-c1ccccc1Cl)NNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1
InChIKey: WJGUKFYAVSWTRD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.37, ALogP 4.44, HBA 7, HBD 3, PSA 118.76, QED 0.3
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)nc2ccc(C(=O)NC)cc21
InChIKey: HLTZDZBURPAFHZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.43, ALogP 4.26, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)nc3n2)cc1Cl
InChIKey: GNJSNHFMGZYALH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.97, ALogP 2.8, HBA 8, HBD 1, PSA 67.16, QED 0.54
Compound (SMILES): O=C(c1nnc2ccc(Cl)cn12)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: QSJRCRMGTMAKFY-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.85, ALogP 4.67, HBA 4, HBD 0, PSA 50.5, QED 0.59
Compound (SMILES): CC1(C)Cc2c(c(N3CCNCC3)[nH]c(=S)c2C#N)CO1
InChIKey: JBYVXYRYVCLESX-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 304.42, ALogP 1.88, HBA 5, HBD 2, PSA 64.08, QED 0.78
Compound (SMILES): COc1ccccc1-c1nc(C)[nH]c1-c1ccnc(NC(=O)C2CC2)c1
InChIKey: MAMLXBQONCXKSM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 3.8, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): CC(C)C(=O)CN1c2nc(N3CCOC[C@H]3C)cc(=O)n2CC[C@H]1C(F)(F)F
InChIKey: ITCIAOUZMPREOO-OCCSQVGLSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin) by GFP-FYVE detection based cell based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.42, ALogP 1.83, HBA 7, HBD 0, PSA 67.67, QED 0.77
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3[nH]ncc3c2CC1(C)C
InChIKey: LHDGCEHIRUJNTD-KGUVVTLUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.53, ALogP 5.04, HBA 3, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4cnn(C5CCNCC5)c4)n[nH]c3n2)cc1F
InChIKey: BFLCZTCSJCHSAL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 39.64 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.41, ALogP 3.26, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3ccc(=O)n(CC(=O)N(C)C)c3)ccc2n1
InChIKey: FNYYGUUGNLUBHA-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 509.53, ALogP 5.05, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: UIZJEYZWOBUEKF-WRKFYFJFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1618.84
Compound (SMILES): CCC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccncc3)nc21
InChIKey: YIKPHTAVPWOHFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.42, ALogP 4.58, HBA 6, HBD 0, PSA 69.38, QED 0.45
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(F)F)cn(C)c(=O)c2[nH]1
InChIKey: OOSDOKNKHNJZHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 543.59, ALogP 5.12, HBA 6, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: GKUMKOVDJSGZMM-ZJUUUORDSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 357.5, ALogP 4.58, HBA 5, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COc1ccc(-c2c(Nc3ncc(Cl)cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: QXLBSNGINWALMV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.98, ALogP 6.22, HBA 7, HBD 2, PSA 97.2, QED 0.27
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(Cc2ccncc2)C1
InChIKey: GIVOBNWUJURKHX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 351.23, ALogP 3.8, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): Cn1c(C(=O)NC(C(=O)O)c2ccccc2)cc2cc(Cl)ccc21
InChIKey: SHGLFLBLWCBNKP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.78, ALogP 3.39, HBA 3, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](N)CNC(=O)NCCCC[C@H](N)C(=O)N[C@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: TUPKCFCFTLCKPD-IALTZEBISA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated human VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis relative to control
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 738.94, ALogP -2.8, HBA 10, HBD 14, PSA 358.8, QED 0.03
Compound (SMILES): O=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: GDBUFRGXYZTBCF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.56, ALogP 6.05, HBA 6, HBD 1, PSA 59, QED 0.3
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCCCC1
InChIKey: YAIRZEXVEPWEAS-KPKJPENVSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 2.32, HBA 6, HBD 2, PSA 127.7, QED 0.29
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ccc(C(F)(F)F)cn1
InChIKey: GQXJWIPRHFHVMT-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.3, ALogP 3.9, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): C[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIKey: CFISWPGBDAECTC-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.5, ALogP 3.32, HBA 4, HBD 2, PSA 83.56, QED 0.8
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(C(=O)/C=C/c2ccccc2)c2ccc(Cl)cc12
InChIKey: HAVDWYMAKXNKMU-JXMROGBWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.85, ALogP 4.41, HBA 5, HBD 1, PSA 68.53, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2cc(CNCCO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: IWOBHQNCHHSQSY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.51, ALogP 2.81, HBA 8, HBD 3, PSA 110.01, QED 0.36
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cccnc3s1)CCNC2
InChIKey: PKTMKGGXILZQAJ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.44, ALogP 3.02, HBA 6, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
InChIKey: OSFKGAFBVLQRLH-NAACWRBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nn2cc(F)cc2c(=O)[nH]1
InChIKey: KCYMEEDSIFFVKC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.35, ALogP 2.07, HBA 6, HBD 1, PSA 88.29, QED 0.65
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1ccccc1Cl
InChIKey: VMHTVHRYAOKDHZ-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 431.93, ALogP 5.21, HBA 4, HBD 4, PSA 99.81, QED 0.23
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccc(F)nc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BNTGASCYIQMOEP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.54, ALogP 2.14, HBA 10, HBD 1, PSA 117.31, QED 0.37
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(C)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: APENINWAKNLZAY-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.26, ALogP 4.62, HBA 5, HBD 1, PSA 70.14, QED 0.64
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HIHSCXZQCPFJRD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.43, ALogP 1.89, HBA 8, HBD 1, PSA 104.42, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C#N)CCCC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HGNZUVBRCABKSM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.49, ALogP 2.45, HBA 7, HBD 1, PSA 112.08, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: KZFHHLGLHNFERJ-JTHBVZDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 720.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.04, ALogP 2.68, HBA 5, HBD 2, PSA 112.81, QED 0.54
Compound (SMILES): CC(C)(C)c1ccccc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIKey: ZADBSHHJOXMSGV-MSOLQXFVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.49, ALogP 3.03, HBA 7, HBD 2, PSA 107.95, QED 0.67
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OC)cc2)c(OC)cc1O
InChIKey: ZEHBRQRMJXRVQC-DHZHZOJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.38, ALogP 4.03, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CNC(=O)c1cncc(-c2ccc(C(N)=O)c(OC(C)C)c2)c1
InChIKey: UEASTXHAYQBYDW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 313.36, ALogP 1.99, HBA 4, HBD 2, PSA 94.31, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(CN(C=O)CC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BUFVJLFXZDRJMU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 502.77, ALogP 7.64, HBA 3, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): Cc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCc2ccccc2C1
InChIKey: XUVOTTCDZUGTRL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.48, ALogP 2.99, HBA 6, HBD 1, PSA 83.88, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: GCFISQXKGNRVDE-ROFVBHAZSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4805.3
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1ccccc1
InChIKey: OFJQBVKWCBDTBQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 201.22, ALogP 1.85, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCC(=O)N(C)C)cc21
InChIKey: ICOSOOUSQYWNDJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.52, ALogP 3.81, HBA 5, HBD 1, PSA 67.59, QED 0.49
Compound (SMILES): N=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCCC(=O)O
InChIKey: VIPZHMAYLVPYDZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.29, ALogP 1.8, HBA 6, HBD 2, PSA 122.11, QED 0.62
Compound (SMILES): CCCCCCCNCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIKey: FPWIRYVKZNCSQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 3.88, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): O=C(CCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: GPYUMRKOXLEEOM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.85, ALogP 4.1, HBA 4, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc(C(C)(C)C)c1O
InChIKey: GNROHNFPJCPGCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.74, ALogP 5.19, HBA 9, HBD 4, PSA 156.64, QED 0.19
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: ZNXZMODQJJPIHM-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 606.37, ALogP 0.38, HBA 6, HBD 7, PSA 211.23, QED 0.11
Compound (SMILES): O=C(NCc1ncccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: KHFWFPNHQURMTB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 37460 nM (pChEMBL 4.429999828338623)
Descriptors: MW 393.48, ALogP 2.07, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): C[C@](O)(Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QGXGRPOEFUFKOW-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 432.36, ALogP 3.83, HBA 6, HBD 2, PSA 121.19, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: UHKHXAKEYSWULX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 591.48, ALogP 3.68, HBA 6, HBD 4, PSA 153.36, QED 0.29
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(CO)ccc12
InChIKey: NZTRPFRDOXKWFY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.53, ALogP 1.75, HBA 7, HBD 4, PSA 103.51, QED 0.49
Compound (SMILES): N#C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N[C@@H](c1ccccc1)C(F)(F)F
InChIKey: YWDVJUYPASCVGI-SGNDLWITSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.49, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.49
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2)n1
InChIKey: YTLJCEWXUOBATL-LBPRGKRZSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.37, ALogP 2.82, HBA 6, HBD 3, PSA 91.41, QED 0.72
Compound (SMILES): CC(C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C2CC2)CC1
InChIKey: AOUIJXXSOGWMIF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.49, ALogP 2.33, HBA 6, HBD 1, PSA 107.67, QED 0.84
Compound (SMILES): O=S(=O)(CCc1ccccc1)Nc1cccc2cccnc12
InChIKey: CWOKUQDYNATKCL-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.39, ALogP 3.22, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): COCCN1C[C@H](CC(C)C)n2cc(C(=O)O)c(=O)c(O)c2C1=O
InChIKey: HQXALRYQMUHWNV-JTQLQIEISA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 338.36, ALogP 0.94, HBA 6, HBD 2, PSA 109.07, QED 0.8
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc4C3)c2CC(C)C)n1
InChIKey: UDHIMUYNTSNSBW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.48, ALogP 2.66, HBA 5, HBD 1, PSA 83.88, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@@H](c4ccccc4)N3C2=O)cc1OC
InChIKey: NOZNNAVKRHBFLF-LBHNWOQZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 500.55, ALogP 3.73, HBA 6, HBD 1, PSA 86.33, QED 0.52
Compound (SMILES): Cc1cc(-n2cc(C(=O)N3CCN(C)CC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: MFUMJAGTBAKMKI-INIZCTEOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.53, ALogP 3.15, HBA 7, HBD 2, PSA 94.97, QED 0.47
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIKey: FUYJGALAKQDMDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.77, ALogP 5.49, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): NC/C=C/CO[C@H]1[C@H](O)[C@H](OCc2ccccc2)COC/C=C/c2cccc(O)c2C(=O)OC[C@@H]1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: JFHISKSWYZGVAZ-SUSQNPOLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 655.75, ALogP 3.65, HBA 9, HBD 5, PSA 165.36, QED 0.13
Compound (SMILES): CC(NC/N=C/c1ccncc1)c1ccc2ncccc2c1
InChIKey: SIDWZKBXORXNJX-UDWIEESQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 290.37, ALogP 3.36, HBA 4, HBD 1, PSA 50.17, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)NCCC(=O)N1CCCC1
InChIKey: RETOHKNENUDBJW-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.39, ALogP 2.14, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(O)C1CCNC1
InChIKey: JAEIBKXSIXOLOL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 115.13, ALogP -0.32, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): NCc1cc(Oc2cccc(C(=O)NC3COC3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: ZZBQUBOUKHLKGY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 367.33, ALogP 2.48, HBA 5, HBD 2, PSA 86.47, QED 0.85
Compound (SMILES): O=c1[nH]c(SCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: RVJJGUUGSXPDQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2306 nM (pChEMBL 5.639999866485596)
Descriptors: MW 450.63, ALogP 4.44, HBA 6, HBD 1, PSA 52.23, QED 0.26
Compound (SMILES): Cc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(OCOP(=O)(O)O)cc1
InChIKey: JPEWIRVDGPBBIX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.48, ALogP 5.07, HBA 6, HBD 3, PSA 126.15, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1
InChIKey: RCHROJNZFUYAPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 2.41, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: HEUVRFNVTLGKMZ-SANMLTNESA-N
Target: Protein farnesyltransferase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49356
Assay: Affinity Phenotypic Cellular interaction (Soft agar colony forming assay (anchorage-independent growth of NIH 3T3 H-Ras cells)) EUB0000289c FNTB
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 504.47, ALogP 5.04, HBA 7, HBD 1, PSA 104.09, QED 0.38
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: CJTWJAYLKYVKRD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.42, ALogP 4.06, HBA 5, HBD 2, PSA 97.64, QED 0.5
Compound (SMILES): CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2c(Cl)cccc21
InChIKey: BBRLTFHJFPOXLE-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 429.93, ALogP 3.31, HBA 5, HBD 0, PSA 72.27, QED 0.62
Compound (SMILES): CC1=C(N2CCC3(CCN(CC(CO)c4ccc5c(ccc6nnnn65)c4)CC3)C2=O)COC1=O
InChIKey: CEELTCYNAUGQMT-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.54, ALogP 1.5, HBA 9, HBD 1, PSA 113.16, QED 0.55
Compound (SMILES): COc1ccc(-c2c(NC(=O)CN)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: FJKCUMICBMIAPS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.51, ALogP 3.93, HBA 6, HBD 3, PSA 114.51, QED 0.35
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(Cl)(c4ccccc43)C2C1=O
InChIKey: ANCDLQKPVSSDHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.2, HBA 2, HBD 0, PSA 37.38, QED 0.37
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)Nc1cc(C2CC2)nn1C1CCCCC1
InChIKey: WIHUNEBYQDWYLW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.48, ALogP 3.56, HBA 7, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)c(OC)c1
InChIKey: RBGDTHOPNKWCKB-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.51, ALogP 4.67, HBA 9, HBD 1, PSA 100.12, QED 0.32
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: HQCHCFNAUMAMOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.41, ALogP 4.2, HBA 5, HBD 2, PSA 97.64, QED 0.48
Compound (SMILES): Cc1cccc(-n2ccc(OCC(C)COc3ccccc3)cc2=O)c1
InChIKey: KIHWPJLHBQPIHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 349.43, ALogP 4.24, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): COc1ccc(N(C)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: MBFZFQLIRSDZNO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 348.47, ALogP 2.61, HBA 5, HBD 1, PSA 51.55, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4cccc(Cl)c4)S3(=O)=O)c(F)c2)CC1
InChIKey: HZCQHOWTNNJPAZ-BXKMTCNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.03, ALogP 4.2, HBA 4, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@H](C)NC3=O)cc(C)c1Cl
InChIKey: UBNJFCRDLRILJW-KRWDZBQOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 539.51, ALogP 6.73, HBA 5, HBD 1, PSA 61.08, QED 0.28