lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC=C(c2ccc3ccn(Cc4cc(F)cc(F)c4)c3c2)C2C=CNC12
InChIKey: URGQEZDKWCZKLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.39, ALogP 3.54, HBA 3, HBD 2, PSA 46.06, QED 0.73
Compound (SMILES): O=C([C@H]1C[C@@H](c2ccccc2)CN1)N1Cc2ccccc2C1
InChIKey: CNNYTLGFUDHERQ-QZTJIDSGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant C-terminal FLAG-tagged human HDAC2 expressed in baculovirus-infected Sf9 cells measured for 2 hrs by fluorescence-based assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 292.38, ALogP 2.67, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(Cl)cc1
InChIKey: CNWOGUYDNRWOQJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.92, ALogP 3.48, HBA 5, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VETMYWAUBVBABL-KNIQQNQGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 948.09, ALogP -1.17, HBA 13, HBD 9, PSA 344.69, QED 0.05
Compound (SMILES): Nc1nc2c(ncn2C[C@H](COCP(=O)([O-])[O-])OCC(O)CO)c(=O)[nH]1.[Na+].[Na+]
InChIKey: BQYPRDKBDDNOIH-HQVOVKSBSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.29, ALogP -2.41, HBA 10, HBD 6, PSA 206.04, QED 0.23
Compound (SMILES): O=C(Nc1ccc(-c2nc(C3CCCCC3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
InChIKey: LBUFTPLFZMFDMN-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 445.52, ALogP 4.17, HBA 6, HBD 1, PSA 101.22, QED 0.61
Compound (SMILES): Cc1c(-c2ccc(N3CCOCC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIKey: UZSXMSPYXHBGKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.71, ALogP 6.1, HBA 9, HBD 1, PSA 90.1, QED 0.24
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CC(O)C6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QYWNQRQLGHUPDM-WVRTZRCQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.8, ALogP 6.91, HBA 4, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1
InChIKey: PTVUGLNOPRZQEY-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 293.36, ALogP 0.68, HBA 4, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): Nc1nc2cc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: LOQNSAZUXOBMAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 383.41, ALogP 0.94, HBA 10, HBD 1, PSA 115.66, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
InChIKey: VBWQPLLCGUWXEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 404.51, ALogP 3.94, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCC#N)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: DQYPZAGXVYUXPL-IPMKNSEASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 383.53, ALogP 5.31, HBA 4, HBD 2, PSA 73.48, QED 0.68
Compound (SMILES): CN1CC2CN(c3ccc(Nc4ncc5c(=O)n6n(c5n4)-c4cccc(n4)C(C)(O)CCC/C=C\C6)cc3)CC2C1
InChIKey: KHODWFOTZNCKRP-XQRVVYSFSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin) using LSNLYHQGKFLQTFCGSPLYRRR polypeptide as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 552.68, ALogP 3.67, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): Cc1cc(CN2CCC(NC(=O)OC(C)(C)C)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: PHJINNRDSQREGF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 549.72, ALogP 6.88, HBA 6, HBD 1, PSA 83.18, QED 0.29
Compound (SMILES): N[C@H]1CCCN(c2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)C1
InChIKey: WBSJHGWZDXJNNU-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by filter binding method
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.83, ALogP 3.28, HBA 5, HBD 3, PSA 82.86, QED 0.68
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCCCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HJERQRDKWIWHPW-RJVDFBNNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 2097.48
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1[C@H]1CCCN(C)C1
InChIKey: YFEGRGXPXAYBGQ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 441.36, ALogP 5.84, HBA 5, HBD 1, PSA 54.18, QED 0.42
Compound (SMILES): COc1cnc(-c2ccc(F)c([C@]3(C)CC[C@@](C)(C#N)C(N)=N3)c2)cn1
InChIKey: DRTDQHRBEPSWIG-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 353.4, ALogP 3.19, HBA 6, HBD 1, PSA 97.18, QED 0.91
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: UQNPDSTUDJSHRO-UNHORJANSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1065.23
Compound (SMILES): O=C(Cc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: ZKQWMHKXJMGVFF-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 324.15
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: ZXEWJHDRFOAFFA-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.62, ALogP 1.19, HBA 5, HBD 3, PSA 131.4, QED 0.51
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3nnc(N4CC[C@H](Nc5nnc(NC(=O)Cc6ccccc6)s5)C4)s3)nn2)cc1
InChIKey: QKNSYOPBWXMDBE-QFIPXVFZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 312.3 nM (pChEMBL 6.5)
Descriptors: MW 629.78, ALogP 3.78, HBA 13, HBD 3, PSA 155.74, QED 0.19
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCn1cc(COc2ccccc2)nn1
InChIKey: RJJWKNWXGRHJKE-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 expressed in Escherichia coli NiCo21(DE3) cells incubated for 144 seconds by FRET based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.43, ALogP 1.14, HBA 7, HBD 3, PSA 118.37, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey: GFZAGALBJGOBJN-OYKKKHCWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 549.65, ALogP 3.38, HBA 10, HBD 0, PSA 91.59, QED 0.4
Compound (SMILES): CC(O)Cc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: CLAHNRHMWABQOU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 340.13, ALogP 3.52, HBA 4, HBD 1, PSA 50.94, QED 0.93
Compound (SMILES): O=c1[nH]c2cncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HFWMSMHRYHEPNX-JXOAFFINSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.17, ALogP -1.92, HBA 13, HBD 7, PSA 273.08, QED 0.19
Compound (SMILES): CN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(=O)(=O)NCC4CC4)cc3)ncc21
InChIKey: OJDAPOGJFHOPNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.56, ALogP 3.34, HBA 7, HBD 2, PSA 107.53, QED 0.5
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)c(C)c1
InChIKey: VXWDZDJNVUFTTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase 1 (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.02, ALogP 5.21, HBA 6, HBD 1, PSA 71.95, QED 0.53
Compound (SMILES): N#Cc1ccc(/C=C/CN(CCCC(N)=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: QLBRKRVADFCOAI-MDTUMQPQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 492.54, ALogP 0.18, HBA 11, HBD 4, PSA 189.43, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: WWKFSSUKTFPXPH-CLCCEFQUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 606.67, ALogP 6.05, HBA 4, HBD 2, PSA 92.34, QED 0.21
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NC3CC4(CCNCC4)C3)ccc21
InChIKey: YKEKIWUQGGNVGF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 25010 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.61, ALogP 3.42, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): CC(=O)N1c2ccccc2[C@H](Nc2cnc(C#N)cn2)C[C@@H]1C
InChIKey: PAMFAXCJAKLGBD-XHDPSFHLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.36, ALogP 2.65, HBA 5, HBD 1, PSA 81.91, QED 0.92
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])c(O)cc21.[Na+]
InChIKey: FDZIOFSFGZEJQF-UHFFFAOYSA-M
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.28, ALogP 1.41, HBA 5, HBD 2, PSA 108.74, QED 0.66
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)Cn1sc2cc(F)ccc2c1=O
InChIKey: BWJUPKBEYMLIAQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.36, ALogP 2.85, HBA 5, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)c1.O=C(O)C(=O)O
InChIKey: IURIFAMWYUXKNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): C#CCN(Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1)Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N.N
InChIKey: XBDGWQHTCISIHH-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.46, ALogP 4.65, HBA 7, HBD 4, PSA 144.58, QED 0.25
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)NCCC(C)C)ccc3n2CCC(C)C)cc1
InChIKey: PBVQGIYWSGZIFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 548.77, ALogP 7.51, HBA 5, HBD 2, PSA 85.25, QED 0.18
Compound (SMILES): CC(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIKey: FXEUQEMBQKIUER-UMSHPIDHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 525.59, ALogP 5.28, HBA 8, HBD 1, PSA 122.95, QED 0.27
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3c(c2)OC[C@@H]3CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: PUZUTMLAAWVCCV-LRDDRELGSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 470.44, ALogP 1.12, HBA 7, HBD 6, PSA 201.13, QED 0.13
Compound (SMILES): N#Cc1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F
InChIKey: OPSIVAKKLQRWKC-VXGBXAGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 338.25, ALogP 3.47, HBA 3, HBD 1, PSA 47.26, QED 0.84
Compound (SMILES): COCCNc1ccc(-c2cc(-c3cc(F)ccc3F)nc(C(=O)NN)n2)cn1
InChIKey: IOBNACPWPRYQDX-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.39, ALogP 2.15, HBA 7, HBD 3, PSA 115.05, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3cccc(O)c3)nc(N3CCOCC3)c2=O)cc1
InChIKey: HJNWYPWEPZLANP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by mobility shift assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.44, ALogP 1.62, HBA 8, HBD 3, PSA 116.92, QED 0.42
Compound (SMILES): CCCN1CCNC(c2cccc(C3COCCN3C(=O)OCc3ccccc3)c2)C1
InChIKey: WGHXXFQMHFSUAW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.56, ALogP 3.75, HBA 5, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: BETDGMHNHGHORO-MRXNPFEDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human plasma coagulation factor XIa using Boc-Glu(OBzl)-Ala-Arg-MCA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured at 5 mins interval for 2 hrs by fluorescence based envision plate reader method
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 580.36, ALogP 4.22, HBA 10, HBD 0, PSA 115.41, QED 0.19
Compound (SMILES): O=C(CCCCCCn1cc(Cc2ccccc2)c2ccccc21)NO
InChIKey: MRVJWSWSCCVNAB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using Boc-Lys(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.46, ALogP 4.69, HBA 3, HBD 2, PSA 54.26, QED 0.33
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCOCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: VSYBFZZVFZDITO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 896.41, ALogP 3.53, HBA 15, HBD 6, PSA 228.56, QED 0.06
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2cccc(NC(=O)c3ccccc3)c2c1
InChIKey: QIQCFGKZXZPCTC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.68, ALogP 6.27, HBA 5, HBD 2, PSA 104.81, QED 0.23
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCC(=O)NO)ccc1Cl
InChIKey: SCESJGHIRHHUMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 423.94, ALogP 3.46, HBA 5, HBD 3, PSA 90.9, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: CRWUOBVYVIZFSU-OZIGZCJVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 3487.01
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccccc1
InChIKey: WVEITDZFTWWPRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 375.44, ALogP 5.43, HBA 4, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
InChIKey: SPXOTFDBWDBJRN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.55, ALogP 3.24, HBA 8, HBD 1, PSA 111.17, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1
InChIKey: QGLUQQCIZIEJHF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 424.46, ALogP 3.05, HBA 8, HBD 2, PSA 120.26, QED 0.62
Compound (SMILES): CC1=CCC[C@@H](C)[C@]1(C)C[C@]1(C)[C@@H](O)CC[C@]2(C)[C@@]3(C)CC[C@]4(C)c5c(C(O)C(=O)O)ccc(O)c5C[C@H]4[C@]3(C)CC[C@]21C
InChIKey: WSEKXYUKFDVTFM-YUNFYPSHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan incubated for 30 mins by microplate reader method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 606.89, ALogP 8.49, HBA 4, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(=CC(=O)Nc3ccc(F)cc3)CC2)s1
InChIKey: HTKLVEFOMRACRU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.47, ALogP 3.4, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): CCCCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: QMVOHFICEFYHMK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING activation in human THP-1 cells assessed as inhibition of SR717-induced IFNbeta production pretreated with compound for 1 hr followed by SR717 induction and measured after 4 hrs by qPCR analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.3, ALogP 3.78, HBA 4, HBD 1, PSA 85.38, QED 0.65
Compound (SMILES): Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1
InChIKey: YPMAXHABWKVUGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: RTVHKJJDIMCXDB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 607.51, ALogP 5.6, HBA 8, HBD 0, PSA 93.82, QED 0.24
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(-c4ccccc4)c3)ccc21
InChIKey: PHFABQUKUFUADE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 25440 nM (pChEMBL 4.590000152587891)
Descriptors: MW 392.48, ALogP 4.06, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: UFIIXHNINPVADF-BKMDBHAQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 2583.07
Compound (SMILES): CCC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccccc4OC)nc32)c1
InChIKey: SZVVBJSAAKAYAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.94, HBA 7, HBD 2, PSA 98.14, QED 0.46
Compound (SMILES): Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Nc4nc(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C
InChIKey: IKPIGLQHWUMAAZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 = 63.92 nM (pChEMBL 7.190000057220459)
Descriptors: MW 632.17, ALogP 5.06, HBA 11, HBD 4, PSA 147.04, QED 0.21
Compound (SMILES): CNc1nccc(-c2n[nH]c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl
InChIKey: XLKDUTBYZJONNW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.86, ALogP 2.43, HBA 7, HBD 3, PSA 108.64, QED 0.65
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
InChIKey: ICGXHGQIMMAKJH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.52, ALogP 3.63, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): O=S1(=O)CC=Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2O1
InChIKey: ZTTIUQMTDVSTRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.32, ALogP 4.11, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)NC5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: KAJRCFPTXRDVJM-QTONFSSZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 549.8, ALogP 6.48, HBA 5, HBD 1, PSA 73.22, QED 0.43
Compound (SMILES): N[C@H]1C[C@@H]1c1cc(F)c(Cl)cc1F
InChIKey: GAEUDNDNDVWIAI-ANLVUFKYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 203.62, ALogP 2.43, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: HYEIBMFPZRXAEP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 524.57, ALogP 3.67, HBA 8, HBD 1, PSA 83.06, QED 0.5
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3ccc(-c4nc(-c5ccc(C)cc5)no4)cc3)CC2=O)cc1
InChIKey: UPASWMGKORPBGZ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 466.54, ALogP 5.01, HBA 5, HBD 1, PSA 88.33, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(F)cc32)cc1N1CCNCC1
InChIKey: NVURPAJUKWGEBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 439.46, ALogP 3.37, HBA 6, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: DQMDXHWHDMGPCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.42, ALogP 4.39, HBA 7, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(Cl)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: DRZQMWISKZKPBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 646.6, ALogP 6.51, HBA 10, HBD 1, PSA 107.81, QED 0.27
Compound (SMILES): Cc1cn([C@H]2C[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: SOLIXMFSQLULOY-PZYMIOSESA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 619.55, ALogP -4.39, HBA 16, HBD 8, PSA 299.13, QED 0.11
Compound (SMILES): CCCC[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XIWKMPRHTCQAPA-WRRZKOBFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CC[C@@H](c3ncc(Cl)cc3F)C2)c1O
InChIKey: BFXUALMCVABIFZ-GOSISDBHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 551.02, ALogP 4.28, HBA 8, HBD 1, PSA 106.14, QED 0.38
Compound (SMILES): O=C(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: HCJHPQSJOKTSPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 513.62, ALogP 5.24, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): O=S1(=O)CC=Cc2ccc(-c3ccc(F)cc3)cc2O1
InChIKey: YPJIOQROYSMZJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 290.31, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: XAQGTBDURFAHOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 206.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 411.44, ALogP 5.47, HBA 5, HBD 0, PSA 57.01, QED 0.37
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(OC)c(Cl)c2)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21
InChIKey: VVRQIPXYZCQXAH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 558.1, ALogP 4.56, HBA 8, HBD 4, PSA 111.88, QED 0.2
Compound (SMILES): Fc1ccc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)cc1F
InChIKey: AFLWHRXREOAJGY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 390.86, ALogP 5.28, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(/C=C/C(=O)O)c1C(=O)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RPAPVILXKDUTCP-ZHACJKMWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeSADP from human P2Y12 expressed in CHO cell membranes preincubated for 15 mins followed by [33P]2MeSADP addition and measured after 20 mins by microbeta scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.5, ALogP 4.64, HBA 4, HBD 2, PSA 93.71, QED 0.29
Compound (SMILES): O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1ncnc2ccccc12
InChIKey: OQLXZXKGQYXCIG-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human alphavbeta6 integrin incubated for 2 hrs by microplate reader assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 512.61, ALogP 4.62, HBA 7, HBD 3, PSA 103.27, QED 0.27
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: LUIOMEOACYYVAP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 396.37, ALogP 5.69, HBA 3, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cn(-c5ccc(Oc6ccc(Cl)cc6)cc5)c(C5CCCC5)n4)CC3)c2c1
InChIKey: JYDKACOECHCSPT-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 618.22, ALogP 9.53, HBA 5, HBD 1, PSA 69.87, QED 0.16
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)OCc1ccc(F)cc1
InChIKey: KASZIZDWYCJTLZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 502.59, ALogP 5.59, HBA 6, HBD 1, PSA 68.1, QED 0.36
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc([N+](=O)[O-])cc3F)cs2)cc1O
InChIKey: IWCOWECDNKVFKB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 434.43, ALogP 4.07, HBA 7, HBD 4, PSA 137.62, QED 0.27
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1C
InChIKey: ZCKYSOLDOQXOCO-IEDMVEOCSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 518.06, ALogP 5.64, HBA 3, HBD 3, PSA 87.3, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCc1cc2ccccc2[te]1
InChIKey: CEXODHAJHHGWJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant KDM4A (unknown origin) using H3K9me3 peptide as substrate and measured by formaldehyde dehydrogenase (FDH)-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 358.9
Compound (SMILES): COc1ccc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIKey: QHXQQFITXAUNPR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.29, ALogP 5.19, HBA 6, HBD 1, PSA 69.04, QED 0.4
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)C)c3)c2n1
InChIKey: JSRYZGUADWFRFX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 887.23, ALogP 10.18, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): Clc1nnc2ccc(N[C@H]3CC[C@@H](Nc4ccncn4)CC3)nn12
InChIKey: ORQIWBVNONWPCN-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 344.81, ALogP 2.4, HBA 8, HBD 2, PSA 92.92, QED 0.75
Compound (SMILES): CCc1c(C)c2c3c(Cl)cc(=O)[nH]c3ccc2n1CC(F)(F)F
InChIKey: OMXGOGXEWUCLFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to recombinant human Androgen receptor assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 342.75, ALogP 4.57, HBA 2, HBD 1, PSA 37.79, QED 0.73