lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)c(Cl)c1
InChIKey: OAQDGHMVRCDJGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.24, ALogP 5.44, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cncc(-c2ccccc2)c1
InChIKey: DOFNLKMMMPIGAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5C[C@@H](O)[C@H](O)C5)ccn4)C3)cc2OC)cc1
InChIKey: GGOSNMGBIHDZJE-VSGBNLITSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.65, ALogP 2.89, HBA 8, HBD 2, PSA 104.59, QED 0.38
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: GXYYCHWYNYGLEG-WIYYLYMNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer after 30 mins in presence of Triton-X-100 by scintillation counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.51, ALogP 0.85, HBA 4, HBD 6, PSA 158.89, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCO)c1
InChIKey: UVUZILRDAIQCNT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of human PRMT6 using [3H]SAM as donor and [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.23, HBA 3, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): O=C1Nc2ccc(Br)cc2S(=O)(=O)N1
InChIKey: VTJWRYVVYUVXJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2362 nM (pChEMBL 5.630000114440918)
Descriptors: MW 277.1, ALogP 1.27, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): Cc1c(C(=O)NNC(N)=S)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VTDPDGHUGBKQSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 4611.6 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.41, ALogP -1.3, HBA 7, HBD 4, PSA 158.02, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccccc1COc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: GZQFGCSRBLIEMI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.58, ALogP 5.56, HBA 6, HBD 0, PSA 61.14, QED 0.32
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: PLTYBLRPHNEJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 478, ALogP 3.37, HBA 6, HBD 2, PSA 114.08, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SEXRELDEXBUNHY-WNLCDPGCSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 654.73, ALogP 2.16, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)CN(O)C=O)o2)c1
InChIKey: VEIAHKCIWAUAPR-HXUWFJFHSA-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 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.57, ALogP 2.25, HBA 7, HBD 3, PSA 146.02, QED 0.15
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C
InChIKey: OHWWUUHBEKWMEF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 541.7, ALogP 4.04, HBA 7, HBD 2, PSA 99.15, QED 0.35
Compound (SMILES): CCN(CC)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: KELMVSJFGCWRLO-MLMVTELGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Agonist activity at recombinant rat V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1045.73
Compound (SMILES): O=CCNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: XDGPGIJAAMLWOB-PPLBCVRQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human Granta-519 assessed as reduction in sDMA production incubated for 3 days by Western blotting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.84, ALogP 1.05, HBA 9, HBD 4, PSA 129.73, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)n2c1
InChIKey: OWJRHEASECNJSY-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.37, ALogP 2.03, HBA 7, HBD 1, PSA 99.46, QED 0.71
Compound (SMILES): CCc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2[nH]1
InChIKey: UKUMOPMUYXUWNT-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 incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 315.38, ALogP 3.92, HBA 3, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)NCCNC5=O)n3)cc2)CCOCC1
InChIKey: IDIQAZRDLGIUOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 440.51, ALogP 3.12, HBA 7, HBD 3, PSA 125.95, QED 0.57
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: UOBABZRLIXTRAG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 199.07 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.62, ALogP 2.47, HBA 13, HBD 0, PSA 124.1, QED 0.16
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(-c4cccc(NC(=O)C5CC5)c4)nn3)cc2)cn1
InChIKey: IEIGLLZCPLOVEA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 398.47, ALogP 3.74, HBA 6, HBD 1, PSA 77.63, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)Cn2nc(C)cc(Cc3ccccc3OC)c2=O)cc1
InChIKey: SAHXQKHCYJMGLY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 3.35, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)OC)c2)o1
InChIKey: HQXRCFICIIMASN-MRXNPFEDSA-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 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.49, ALogP 2.72, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): O=C(NCc1ncccc1CO)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: WMEIHJIEOASXHA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 1699 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.51, ALogP 2.17, HBA 7, HBD 4, PSA 115.82, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: WLTJGMBUTJCVJJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 419.49, ALogP 1.88, HBA 6, HBD 2, PSA 104.11, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MSBCCVMSAOEBAL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.53, ALogP 1.99, HBA 8, HBD 1, PSA 117.83, QED 0.62
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QAMNGPKNWWTUNS-KXCTZEPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: EC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 1167.37
Compound (SMILES): C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)N1
InChIKey: AFEVCFCEYWOQKD-CALCHBBNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.63, ALogP 1.99, HBA 7, HBD 2, PSA 87.81, QED 0.64
Compound (SMILES): CCN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)CCC1=O
InChIKey: CAIOKAFJOHKEQM-XMMPIXPASA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.61, ALogP 4.08, HBA 5, HBD 2, PSA 87.46, QED 0.4
Compound (SMILES): N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
InChIKey: FETNGKPEELWQKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as effect on pyrilamine-induced inhibition of electrically evoked contraction treated 20 mins after pyrilamine stimulation and measured after 1 hr equilibration followed by compound wash out every 10 mins
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 479.71, ALogP 4.81, HBA 4, HBD 2, PSA 68.82, QED 0.21
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N(C)C3CCCc4ccccc43)c2C)n1
InChIKey: UOQNQZBKWUOOGJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.45, ALogP 2.72, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: XTXILJLLHQQBLU-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.51, ALogP 2.86, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(F)cc2)n1
InChIKey: GZSIUERFBZSOQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.47, ALogP 2.11, HBA 8, HBD 4, PSA 155.23, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: HPTSGARXSJSFTL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132C 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 457.66, ALogP 6.29, HBA 4, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): CN1CCC(c2ccc(CCNC(=O)c3sc4nc(Cl)ccc4c3N)cc2)CC1
InChIKey: GFXQOUHPQBNJGD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.99, ALogP 4.31, HBA 5, HBD 2, PSA 71.25, QED 0.59
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(=O)[nH]ccc4c3)n2)cc1
InChIKey: RJUFMQNTLGTSPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.52, ALogP 3.02, HBA 6, HBD 2, PSA 122.04, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12
InChIKey: BDYDINKSILYBOL-WMZHIEFXSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) in presence of 2 mM Ca
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.58, ALogP 3.15, HBA 7, HBD 2, PSA 98.54, QED 0.46
Compound (SMILES): CC(C)n1ccc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cc1=O
InChIKey: UHFCQMRRACMCIJ-IUXPMGMMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.35, ALogP 4.14, HBA 7, HBD 1, PSA 88.84, QED 0.65
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Sc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: IDOQMXBEHQBTSL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from recombinant human S1PR1 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 572.72, ALogP 6.58, HBA 6, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)n1
InChIKey: IELYDRFCDPGZGF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSFKRKA peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 263.3, ALogP 2.82, HBA 4, HBD 1, PSA 78.25, QED 0.77
Compound (SMILES): CC(O)(COC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1
InChIKey: HXFVTRKRSBCWFS-UKGGDCOSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using cholesterol as substrate incubated for 9 hrs by fluorescence based cholesterol oxidase assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 530.53, ALogP 2.9, HBA 10, HBD 2, PSA 159.95, QED 0.47
Compound (SMILES): COC1CN(CCO[C@H]2/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1
InChIKey: QHOWPIWHMJUNNR-REJVGJQNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 5 nM biotin-Bim by HTRF assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 814.45, ALogP 3.47, HBA 10, HBD 2, PSA 141.19, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DFJQVFDXUHDLDY-COJFGNDKSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 3676.19
Compound (SMILES): CS(=O)(=O)NCC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIKey: WNEINSVFBXZUFH-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Ca flux
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 546.61, ALogP 1.77, HBA 9, HBD 2, PSA 153.01, QED 0.32
Compound (SMILES): C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NPUBJZHUTUOHAP-LLVKDONJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.35, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]cc(Br)c32)N1
InChIKey: BGQVVTJSMBYUHC-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of c-ErbB-2 (unknown origin)
Measurement: IC50 = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 324.14, ALogP 0.28, HBA 3, HBD 5, PSA 109.87, QED 0.44
Compound (SMILES): Cc1ccc2c(N)c(C(=O)N[C@H]3C[C@@H](c4ccc(N5CCNCC5)cc4)C3)sc2n1.O=CO
InChIKey: FWCSKNUIAWYIPO-OKZTUQRJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.57, ALogP 3.27, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Cc1ccc(CSc2nc3[nH]c(C)cc(=O)n3n2)cc1
InChIKey: GNAPJGIFWQKUOA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum dihydrofolate dehydrogenase expressed in Escherichia coli BL21(DE3) using dihydrofolate as substrate by DCIP-based colorimetric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 286.36, ALogP 2.33, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCN(CC#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PHVPOWLVFISQFA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.39, ALogP -0.2, HBA 8, HBD 1, PSA 115.32, QED 0.64
Compound (SMILES): CC(=O)N1CCC2(CCC(Cc3ccccc3)(N(C)C)CC2)C1
InChIKey: SISGPOYGJXNSCY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 314.47, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C/C=C(/C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: BFOMBNSLPHANAA-CQPUUCJISA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.42, ALogP 2.88, HBA 6, HBD 1, PSA 88.29, QED 0.64
Compound (SMILES): CN(C)Cc1cccc(COc2ccc3c(CO)cc(=O)oc3c2)c1
InChIKey: YVWBNPXKOWYLDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 339.39, ALogP 2.93, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(C(=O)O)c2F)o1
InChIKey: OJDWWBUOFLCESN-CYBMUJFWSA-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 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.45, ALogP 2.77, HBA 6, HBD 4, PSA 149.18, QED 0.11
Compound (SMILES): CCc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1F
InChIKey: NGCQSBFEZABQSJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 427.55, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): CCc1ccccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: ZVOTZBNDSAQIRQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 < 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 259.26, ALogP 2.01, HBA 3, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): CCN1CCC(S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: GCTASLHWUYVNIA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.54, ALogP 1.56, HBA 6, HBD 1, PSA 95.75, QED 0.76
Compound (SMILES): Cc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccn2c1C
InChIKey: LGQNQLVRFPHNRX-ZSXHRAQDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in sDMA production after 48 hrs by Hoechst Stain/HCS CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.49, ALogP 2.19, HBA 8, HBD 3, PSA 114.49, QED 0.48
Compound (SMILES): COc1ccc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc1
InChIKey: RAPYSLIGQMVRHV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 437.48, ALogP 4.81, HBA 9, HBD 0, PSA 80.25, QED 0.36
Compound (SMILES): Cc1cc(-c2cnc3ccn(Cc4ccccn4)c3c2)ccc1F
InChIKey: QMNIVESMZXTVLD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 317.37, ALogP 4.59, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: QHGVNDDQKJSMFK-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 712.26, ALogP -0.68, HBA 7, HBD 10, PSA 274.5, QED 0.06
Compound (SMILES): CC(C)(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: HTHHZLDWKXPSPU-DJLDLDEBSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.5, ALogP 0.17, HBA 11, HBD 3, PSA 168.47, QED 0.57
Compound (SMILES): CC(C)(C)Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: LPWJRZSOPZTNAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.38, ALogP 4.43, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): Clc1cccc(N2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: KXODHLUXTAJVQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.44, ALogP 4.98, HBA 6, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CC2CC(C1)N2CC(F)(F)F
InChIKey: XZCKUHRVHXPDAV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.34, ALogP 0.06, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: XVQONQLZKJGPGZ-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.34, ALogP 1.6, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1
InChIKey: CTSVTSJXHVVWIT-XUTJKUGGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.59, ALogP 2.87, HBA 9, HBD 2, PSA 115, QED 0.58
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(Cl)c4)CC3)cc2oc1=O.Cl
InChIKey: GDJVHXJRIIZVEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.93, ALogP 5.35, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): c1ccc(CSCCn2ccnc2)cc1
InChIKey: MBFGHLOSHFHFMM-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.32, ALogP 2.82, HBA 3, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1cc(-c2cccnc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: QEPGCTVBDNUVFX-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.3, ALogP 2.86, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): CCOc1c(Cl)cc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1Cl
InChIKey: UEAUHRIJWPLYQI-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.28, ALogP 5.88, HBA 4, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)CCSC2(C)C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: URIZIRZVFHUBKU-DGGQNWKXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1674.95
Compound (SMILES): Cn1ccc2cc(-c3cnc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)cnc21
InChIKey: SCWRPIOZZNFBHK-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.38, ALogP 2.06, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc4c(c3)C[C@H](C(=O)O)C4)sc2n1
InChIKey: KFKVTFVKKCAABS-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.48, ALogP 2.96, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): Cl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1
InChIKey: ITAROYDDSYQUPB-RRHSQXQGSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes assessed as reduction in NO711 binding at incubated for 4 hrs in presence of NO711 by LC-ESI-MS/MS analysis relative to control
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.84, ALogP 3.9, HBA 4, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: RDZHNFZDJQDIFX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 435.44, ALogP 3.55, HBA 6, HBD 2, PSA 124.22, QED 0.45
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(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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: YPSCYGNTGYKAIC-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 2868.48
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: DKWADMRWUAEMEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 533.67, ALogP 8.02, HBA 5, HBD 0, PSA 51.91, QED 0.11
Compound (SMILES): Cc1c(C(=O)N2CCCC3(CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HECCFJDCKOCVDR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.4, ALogP 1.53, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)ccc2F)c1F
InChIKey: MJOOUABAEOZHTB-MRXNPFEDSA-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 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.51, ALogP 3.49, HBA 5, HBD 3, PSA 107.97, QED 0.13
Compound (SMILES): Clc1cc(/N=C/c2ccc3[nH]ncc3c2)cnc1Cl
InChIKey: URIFNKZDEQYIEQ-FZSIALSZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 291.14, ALogP 4.02, HBA 3, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): CCNC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: KDAITDMDOSJVDK-ACIOBRDBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 H493R mutant (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.55, ALogP 5.14, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2cccnc2)cc1
InChIKey: GYUKEVKPDRXPAB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 199.21, ALogP 2.45, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2C[C@H]3CC[C@@H](C2)O3)CC1
InChIKey: BWGKLNZDMAUPGD-IYBDPMFKSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.43, ALogP 4.82, HBA 5, HBD 0, PSA 45.25, QED 0.5
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=CO
InChIKey: CDAMSFZURJIJEO-DDYHGQIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 568.72, ALogP 2.97, HBA 5, HBD 4, PSA 110.77, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CC3(CSC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SNBQEJMFLDIAIJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.41, ALogP 0.71, HBA 7, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1
InChIKey: WEHOIIGXTMKVRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 336.42, ALogP 4.98, HBA 4, HBD 1, PSA 47.14, QED 0.57
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
InChIKey: KCQYFZPZEHOMAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.46, ALogP 2.27, HBA 9, HBD 1, PSA 102.52, QED 0.73
Compound (SMILES): Cc1ccc(NCc2coc3ccccc3c2=O)cc1
InChIKey: UUDNZSPMAOCVBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human microsomal MAO-A expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 94297 nM (pChEMBL 4.03000020980835)
Descriptors: MW 265.31, ALogP 3.71, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(F)cc3)cc2)CC1
InChIKey: UJEQKTJHPTXLRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 447.51, ALogP 4.49, HBA 6, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): CCCOc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: SPUJGGIQVHNXJX-VBWKHAAMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 443.46, ALogP 0.25, HBA 12, HBD 5, PSA 173.16, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NCCCC(C)C)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: WNKMMVGYTASSLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.02, ALogP 6.8, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): COc1cc2c(=O)cc(-c3ccc(F)cc3)[nH]c2c2c(OC)cccc12
InChIKey: MHJTWQKANDHIIB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 using 7-Ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 349.36, ALogP 4.5, HBA 3, HBD 1, PSA 51.32, QED 0.55