lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NVUJLWOOQCRILM-QQVIFTEYSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1733.97
Compound (SMILES): C=CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIKey: LBDQNZXQCZAHPP-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 471.52, ALogP 3.62, HBA 7, HBD 5, PSA 133.06, QED 0.24
Compound (SMILES): C[C@H]1CC2(CCN(C[C@@H](O)c3ccc4c(ccc5nnnn54)c3)CC2)C(=O)N1C1=CC(=O)OC1
InChIKey: SUFBPVQFOFQPFD-MGPUTAFESA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 462.51, ALogP 1.45, HBA 9, HBD 1, PSA 113.16, QED 0.58
Compound (SMILES): CC(C)c1cccc(Oc2cnc3c(c2Cc2ccccc2)c(=O)n(CCCO)c(=O)n3C)c1
InChIKey: OCJRHQBFCUUKDC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 459.55, ALogP 3.98, HBA 7, HBD 1, PSA 86.35, QED 0.43
Compound (SMILES): NC(=O)c1ccc(-c2cccnc2)cc1OC1CCCCC1
InChIKey: RRMZWSJUDDSFBE-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.37, ALogP 3.56, HBA 3, HBD 1, PSA 65.21, QED 0.94
Compound (SMILES): CC(C)(O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: QCTKHFCZUFKGHQ-JTFADIMSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.41, ALogP -2.52, HBA 12, HBD 5, PSA 208.93, QED 0.35
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1cccc(Cl)c1
InChIKey: OTFLOKLOTVOQMO-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 746.6, ALogP 4.92, HBA 6, HBD 7, PSA 206.79, QED 0.08
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)c(O)c1CC=C(C)C
InChIKey: HCJUOZPCSLKOHC-PKNBQFBNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.88, ALogP 5.47, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1
InChIKey: VUGJIHJMEFIOJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 481.94, ALogP 6.6, HBA 5, HBD 3, PSA 92.07, QED 0.26
Compound (SMILES): CC(C)CCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: BAUBQOTWYPOLPN-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.71, ALogP 5.64, HBA 4, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)OC(C)(C)C
InChIKey: AYHIIPXNEIYSCP-YFNKSVMNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 762.77, ALogP 3.17, HBA 12, HBD 6, PSA 277.41, QED 0.03
Compound (SMILES): Brc1ccc(CCCCn2ccnc2)cc1
InChIKey: FZNINMHMRBYDPR-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Inhibition of human recombinant HO-1 by spectrometry based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.18, ALogP 3.67, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): C[C@H](NC(=O)c1c(C(F)(F)F)nnn1CCc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: KXWBCDBJPKPESV-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.39, ALogP 3.87, HBA 5, HBD 2, PSA 97.11, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)(C)C)C3c3ccccc3OCCO)cc2)no1
InChIKey: QJLZVQJRDNURDX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.52, ALogP 3.93, HBA 8, HBD 2, PSA 125.99, QED 0.52
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)CC(C)(C)O)CC3)ccc2n1
InChIKey: XKECDFCWXCYSDP-MISYRCLQSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 557.66, ALogP 6.22, HBA 6, HBD 3, PSA 104.37, QED 0.3
Compound (SMILES): CC1=C(N2CCC3(CCN(CCc4ccc5c(c4)Cn4nnnc4-5)CC3)C2=O)COC1=O
InChIKey: BSQXZHQSWBZCSM-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.5, ALogP 1.39, HBA 8, HBD 0, PSA 93.45, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCN(C(C)(C)C)CC2)cc(C(C)(C)C)c1O
InChIKey: UDNYKXHBXWUVQU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.67, ALogP 5.89, HBA 4, HBD 1, PSA 39.6, QED 0.65
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3ccccc3C(F)(F)F)C2)cc1
InChIKey: XLPNMOJUJUFXOE-UHVVYFEBSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 743.67, ALogP 4.17, HBA 7, HBD 2, PSA 138.95, QED 0.31
Compound (SMILES): COc1cc(F)cc2c1nnc1c2c(-c2ccncc2C)nn1C
InChIKey: BEHIYTQDLXFKJV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 323.33, ALogP 3.03, HBA 6, HBD 0, PSA 65.72, QED 0.57
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)nc1
InChIKey: GONXKSIPTDHRRR-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 467.88, ALogP 3.42, HBA 8, HBD 2, PSA 133.86, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JOORNLXAAOZDNT-AKGHTDQDSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 777.88, ALogP -3.65, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2cc1CNc1cccn(C2CC2)c1=O
InChIKey: DHDHUTUALAFFMG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 45 mins by diaphorase/resazurin dye based assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.8, ALogP 3.29, HBA 4, HBD 2, PSA 66.89, QED 0.76
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5(C)CC5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: UMICCZFMUZBZJG-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 405.5, ALogP 3.92, HBA 5, HBD 3, PSA 91.81, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(I)c(O)c3ncccc23)cc1OC.Cl
InChIKey: FZOIXBUQRWCTAN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 450.23, ALogP 3.81, HBA 5, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2)cc1
InChIKey: CGIRLPKWGZMBGL-NSVAZKTRSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 687.11, ALogP 2.98, HBA 7, HBD 7, PSA 230.58, QED 0.1
Compound (SMILES): [O-][S+](Cc1cncs1)C(c1ccccc1)c1ccccc1
InChIKey: VBBBWHDWYLUSEL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 313.45, ALogP 4.18, HBA 3, HBD 0, PSA 35.95, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSCc2ccccc2CSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIKey: QPDOFHDDLDPMRH-KEYQCOPMSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Binding affinity to truncated human N-terminal His6-tagged LDH-H expressed in Escherichia coli Rosetta (DE3) after 5 mins by Red-NHS fluorescence dye-based microscale thermophoresis analysis
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1022.39
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccc(=O)n(CC(=O)N(C)C)c1
InChIKey: ZUHRGFTXPHXNKT-GOSISDBHSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.59, ALogP 4.35, HBA 7, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): Cc1ccc(-n2ncc3c(NNC(N)=S)ncnc32)cc1
InChIKey: ORUJTMQDNMNHJA-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli using L-arginine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 1.28, HBA 6, HBD 3, PSA 93.68, QED 0.5
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)n[nH]c2N1
InChIKey: DSRQITPFNBNFCV-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.34, ALogP 2.69, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: RCPUILDBAFKLMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.64, ALogP 2.96, HBA 8, HBD 3, PSA 111.3, QED 0.38
Compound (SMILES): CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: JVEJRSIJBXWYRX-FOCLMDBBSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 480.66, ALogP 5.78, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): CCO/C=N/c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: XYPUMFPZCABHTQ-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 251.67, ALogP 3.09, HBA 5, HBD 0, PSA 60.51, QED 0.62
Compound (SMILES): CCN(CCCCCOc1ccc(C(C)=O)c(O)c1)Cc1ccccc1
InChIKey: WNVWGMFGWQAZCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 355.48, ALogP 4.67, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)c(OC)n1
InChIKey: CDFUEJXDMOJTBY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 333.31, ALogP -1.26, HBA 10, HBD 5, PSA 201.03, QED 0.33
Compound (SMILES): CCCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1
InChIKey: LWSCADIMODECHV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 318.4, ALogP 2.26, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: SXDNKQKMHDBAAG-SMDDNHRTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 217.31, ALogP 2.53, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1cccn2ncnc12
InChIKey: IRKYZWPEKOVHIE-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 536.98, ALogP 4.21, HBA 7, HBD 1, PSA 109.56, QED 0.33
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccccc3)cc(O)c(O)c2s1
InChIKey: PLMVVSCYPQNTMH-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.35, ALogP 2.22, HBA 6, HBD 4, PSA 108.47, QED 0.55
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: KJULTIVCBSPDIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.52, ALogP 5.36, HBA 4, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(-c3ccc4[nH]ccc4c3)c2)cc1
InChIKey: LVEUYCROGSLRHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIKey: LBCTXCODKBBZDD-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.54, ALogP 3.74, HBA 4, HBD 1, PSA 51.71, QED 0.71
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]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)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](CC(=O)O)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](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)[C@@H](C)O
InChIKey: DWOYAGIPIVHQCY-LVEKGKBQSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat 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 4664.17
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4OC)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: GBZVMXOBUAXBSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 610.71, ALogP 5, HBA 9, HBD 1, PSA 102.46, QED 0.22
Compound (SMILES): CCCCCn1c(C(=O)N[C@H](C(N)=O)C(C)(C)C)cc2ccccc21
InChIKey: RRNTUAVQXTZQAI-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 343.47, ALogP 3.46, HBA 3, HBD 2, PSA 77.12, QED 0.76
Compound (SMILES): NCc1ncc(S(=O)(=O)C2CCCCC2)s1
InChIKey: OUUMRRPPHLTBSN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.38, ALogP 1.71, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): N#Cc1csc(NC(=O)CCCOc2ccccc2)n1
InChIKey: FWPKKFANFLYJJG-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 287.34, ALogP 2.81, HBA 5, HBD 1, PSA 75.01, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCC(O)C2)ccc1C
InChIKey: PONPXMDPXUKJAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 558.68, ALogP 4.38, HBA 9, HBD 3, PSA 102.43, QED 0.33
Compound (SMILES): CN(C1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: GXPJIBZBTOUYII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.67, ALogP 1.42, HBA 11, HBD 1, PSA 130.67, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1
InChIKey: AUIDVLAIFVQAEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 827.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 539.41, ALogP 3.05, HBA 9, HBD 4, PSA 164.46, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: SXCBXTMLACVLPO-CCEZHUSRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 427.54, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cc2ccccc2cn1
InChIKey: KBDFUKAPHUWTIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)[C@H]2F)c(=O)[nH]1
InChIKey: OMOMTUPBMGJBRC-FUABNLTJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.22, ALogP -2.24, HBA 6, HBD 4, PSA 115.55, QED 0.48
Compound (SMILES): O=c1[nH]c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)[nH]1
InChIKey: QVRTZFVIRFITBG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766 residues) using Ala-Pro-AFC as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 326.36, ALogP -0.13, HBA 6, HBD 3, PSA 98.81, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)n[nH]c2c1
InChIKey: ASVHVPBHDJQEMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 597.64, ALogP 6.86, HBA 4, HBD 2, PSA 81.33, QED 0.23
Compound (SMILES): COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)N[C@H](C#N)Cc2ccccc2)cc1
InChIKey: LAXRPVSMHNUJNR-ZKMPZPQNSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.52, ALogP 4.75, HBA 4, HBD 2, PSA 74.15, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: XZFDGUJHFBTGHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.56, ALogP 3.36, HBA 8, HBD 3, PSA 111.72, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(F)cc1
InChIKey: KZQCORQTVBOAFE-RNVIBTMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.44, ALogP 3.16, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC(C)Cn1cc(NC(=O)NCC2CCN(CCc3cccs3)CC2)c2ccccc2c1=O
InChIKey: IQJBBGUNWPYEGZ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 466.65, ALogP 4.8, HBA 5, HBD 2, PSA 66.37, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC1CCCC2CCCCC21)C(=O)[C@@]1(C)CO1
InChIKey: XCTXPHBORGJEMF-BGWFXDBJSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 713.92, ALogP 5.07, HBA 7, HBD 4, PSA 191.68, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-IVCMQURDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1706.04
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QDMLRUNVLJOFOM-VFZHCUGZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 2887.51
Compound (SMILES): CCc1sc2ncnc(NC(CO)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: IPFUIYWFPVTSCB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 453.5, ALogP 4.71, HBA 7, HBD 3, PSA 104.57, QED 0.35
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NC2CCCCC2)c1
InChIKey: NUUAPTZQDCCEPP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.66, ALogP 4.98, HBA 4, HBD 3, PSA 104.53, QED 0.3
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: KMUQZKLMVKIFMU-FVWJMTBRSA-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1935.18
Compound (SMILES): O=C(CCCSc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1)Nc1ccccc1
InChIKey: OVKDCNITGRMODP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 470.57, ALogP 4.7, HBA 5, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(F)c(Cl)c1
InChIKey: XPSVDJCQOLKLRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat liver MAO-A using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Oc1ccc(CSc2ccccc2)c2cccnc12
InChIKey: UINKKCFSZHIWED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.35, ALogP 4.23, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2OCCO[C@H]2c2ccccc2)CC1
InChIKey: GWNABLDNNOYTMC-YADHBBJMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.97, HBA 5, HBD 0, PSA 34.17, QED 0.81
Compound (SMILES): CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: JLGJJZWNRPZYGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: In the first mode, a range of concentrations of the disclosed compounds are added to cells, followed by a single fixed concentration of agonist. If the compound acts as a potentiatior, an EC50 value for potentiation and a maximum extent of potentiation by the compound at this concentration of agonist is determined by non-linear curve fitting. If the compound acts as a noncompetitive antagonist, an IC50 value is determined by non-linear curve fitting. In the second mode, several fixed concentrations of the disclosed compounds are added to various wells on a plate, followed by a range in concentrations of agonist for each concentration of disclosed compound. The EC50 values for the agonist at each concentration of compound are determined by non-linear curve fitting. A decrease in the EC50 value of the agonist with increasing concentrations of the sample compound (a leftward shift of the agonist concentration-response curve) is an indication of the degree of mGluR4 potentiation at a given concentration of the sample compound. A decrease in the maximal response of the agonist with increasing concentrations of the sample compounds, with or without a rightward shift in agonist potency, is an indication of the degree of noncompetitive antagonism at mGluR4. The second mode also indicates whether the sample compounds also affect the maximum response to mGluR4 to agonists.
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.45, ALogP 4.9, HBA 5, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: KWFVMJNPGGSBRM-PMERELPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV-HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.85, ALogP 7.18, HBA 5, HBD 5, PSA 111.72, QED 0.08
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C1CSSC1
InChIKey: UTVGMDHMDAFOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR E746-A750 deletion mutant expressed in bacterial expression system by KinomeScan assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 595.12, ALogP 7.57, HBA 8, HBD 2, PSA 96.27, QED 0.19
Compound (SMILES): Clc1ccc2oc(SCCCCN3CCCCCC3)nc2c1
InChIKey: CWQUWYOIMUGZRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 338.9, ALogP 5.23, HBA 4, HBD 0, PSA 29.27, QED 0.53
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(C(=O)NO)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: KVCVQVLJDBCJRE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.56, ALogP 3.32, HBA 6, HBD 3, PSA 94.56, QED 0.4
Compound (SMILES): Cc1ccc(CCCCCCC(=O)N2CCCC2)cc1
InChIKey: ZZNHIEZGGNOKNS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 273.42, ALogP 4.11, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JOUFHECRYZUGTM-ZADYKKGJSA-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 1552.74
Compound (SMILES): CN1CCN(Cc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: QDIBBSKJYJGRJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 62230 nM (pChEMBL 4.210000038146973)
Descriptors: MW 307.4, ALogP 3.24, HBA 4, HBD 0, PSA 32.51, QED 0.74
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cnc2ccccc2c1
InChIKey: KPRGVJRRKKEYJA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: KQGAGWQCIPTHOU-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.66, ALogP 2.99, HBA 6, HBD 0, PSA 61.64, QED 0.23
Compound (SMILES): CCOc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
InChIKey: KHAYGPSTXVIRRL-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 326.38, ALogP 4.04, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1
InChIKey: YQUQOLJFVODMTO-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 436.9, ALogP 3.79, HBA 7, HBD 2, PSA 123.19, QED 0.59
Compound (SMILES): O=C(NCc1ncccc1Cl)c1coc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: SKSNAUPVYZVREK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 424.89, ALogP 2.9, HBA 6, HBD 3, PSA 108.73, QED 0.36
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cc(C#N)cnc34)c(N3CCOCC3)cc2O1
InChIKey: RWUKTINYZPBYHX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.46, ALogP 2.4, HBA 8, HBD 1, PSA 104.78, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: OOMSUKPAVVZBKI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.34, ALogP 6.83, HBA 4, HBD 2, PSA 63.25, QED 0.35
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OC
InChIKey: VGZZYWAKZYKCPI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expressed in Baculovirus-infected insect cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 507.57, ALogP 4.67, HBA 9, HBD 1, PSA 125.42, QED 0.34
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3Sc3ccc(C(=O)O)cc3)nn2)c(OC)c1
InChIKey: IYGUXLJNDZITLP-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.49, ALogP 4.8, HBA 7, HBD 1, PSA 86.47, QED 0.45
Compound (SMILES): Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1CC(=O)O
InChIKey: DYGHLYBPUYTONK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.73, ALogP 2.21, HBA 5, HBD 1, PSA 76.6, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1
InChIKey: NQRIIPNJULINMV-NQVJXQQZSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 648.59, ALogP 7.25, HBA 7, HBD 1, PSA 72.5, QED 0.21
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cc[nH]n1
InChIKey: FAGGWGJTJJMQQE-QINSGFPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.44, ALogP 5.37, HBA 4, HBD 2, PSA 79.9, QED 0.56