lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3cccc(O)c3)cc12
InChIKey: XMEPCGHGLWNLNM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 330.39, ALogP 3.97, HBA 4, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3cccc(OS(N)(=O)=O)c3)o2)cc(C)c1O
InChIKey: UROCEDZROONHGN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]E1 as substrate measured after 10 mins in presence of NADH by HPLC analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.07, QED 0.66
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCC[C@@H](N)C4)c23)c1
InChIKey: GCHHHYMKNXQPDG-CQSZACIVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full length C-terminal his6-tagged human recombinant PKCtheta using -FAMRFARKGSLRQKNV-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 318.38, ALogP 2.42, HBA 5, HBD 2, PSA 94.62, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccccc3)c2)cc1
InChIKey: FVYMUXRPHIGZCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 402.48, ALogP 4.02, HBA 4, HBD 1, PSA 82.16, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: MQBKMJDHDWGSHL-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 3367.85
Compound (SMILES): O=C1NC(NCc2nc3ccccc3s2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: VNRLVGZOAVIXDU-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.48, ALogP 3.52, HBA 7, HBD 2, PSA 79.27, QED 0.52
Compound (SMILES): CCn1c(=O)c2c(n(Cc3nnc(-c4ccc(F)c(O)c4F)s3)c1=O)CCC2
InChIKey: HLYZPKMJHWVWNH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Tight binding inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.41, ALogP 2.07, HBA 8, HBD 1, PSA 90.01, QED 0.72
Compound (SMILES): O=C(CCCc1ccc(I)s1)Nc1ccc(O)cc1
InChIKey: NMYQEIGIHWROOE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation by Fluo4-AM based assay
Measurement: EC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 387.24, ALogP 4.02, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CC5(CNC5)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BTVPTMWTKQPMRW-KSVNGYGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCc1ccccc1
InChIKey: UWNWCUALJXIMDJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.27, ALogP 3.99, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MQRHLOPPMRFMKM-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.38, ALogP 3.24, HBA 5, HBD 2, PSA 66.38, QED 0.71
Compound (SMILES): Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: RFUUPJRQECZTSB-LBPRGKRZSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 447.47, ALogP 1.05, HBA 8, HBD 5, PSA 180.4, QED 0.31
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(Cl)cc2)=C1C
InChIKey: NJZYULFVGAQGQX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.35, ALogP 4.97, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: UGSYHPNOTPGEAF-OCKHKDLRSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8828 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.46, ALogP 3.55, HBA 3, HBD 3, PSA 69.28, QED 0.72
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)NO)nc1)c1ccccc1
InChIKey: CVBCVVCMLWNQKF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic class IIa (Bos-Lys(trifluoroacetyl)-AMC) as substrate
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CN(C)c1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: ZSTCAYOJKSVFQN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 242.26, ALogP 2.22, HBA 4, HBD 0, PSA 52.81, QED 0.81
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: QKVOBTHWPHZLET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) by FRET assay
Measurement: IC50 = 358.47 nM (pChEMBL 6.449999809265137)
Descriptors: MW 474.03, ALogP 5.39, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@H]1[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-RWAHBOCMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2 receptor expressed in CHO cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CCC(=O)O)cc4)cc23)c1
InChIKey: JTXLCBPHQQFFNS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 400.48, ALogP 4.59, HBA 4, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JAPWBQCQUOSIEM-CXQPBAHBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 748.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 551.55, ALogP -0.81, HBA 13, HBD 1, PSA 208.73, QED 0.31
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1
InChIKey: WXHQOFUVNDONAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammaT in human PBMC cells assessed as inhibition of Th17 polarization incubated for 48 hrs
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 473.02, ALogP 4.97, HBA 6, HBD 2, PSA 83.98, QED 0.39
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: SNUMNATTXKTJQD-LBPRGKRZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 578.91, ALogP 4.21, HBA 8, HBD 2, PSA 134.13, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1c(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: BBJLZNHEYIHTCB-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.47, ALogP 6.13, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(F)cc1
InChIKey: WQRPONOBJRBTQQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells by luciferase gene reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.6, ALogP 2.7, HBA 9, HBD 4, PSA 158.19, QED 0.2
Compound (SMILES): Nc1cc2ccccc2c(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
InChIKey: DLRHCXAMJKMTNK-RMIANRRMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 = 2972 nM (pChEMBL 5.53000020980835)
Descriptors: MW 592.09, ALogP 5.12, HBA 8, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nc(C)c(C)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: UDQDURKQOJZYOA-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 612.01, ALogP 5.93, HBA 9, HBD 1, PSA 116.82, QED 0.24
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc(O)c2)cc1.[I-]
InChIKey: HXBOGVQZBHYICE-ASTDGNLGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 340.49, ALogP 4.82, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: BKJFYBNBUSLPGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at LgBiT-fused CB2 receptor (unknown origin) coexpressed with miniGalphai-SmBiT in HEK293T cells assessed as G-protein recruitment by measuring complementation measured after 10 mins by NanoBiT luciferase assay
Measurement: EC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccc(C)nc5)cccc34)CC2)s1
InChIKey: SRCLTSDGJDOJJI-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 596.74, ALogP 3.75, HBA 11, HBD 2, PSA 142.54, QED 0.31
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cncnc1
InChIKey: YZVUKHONWGMHLA-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.69, ALogP 4.85, HBA 8, HBD 2, PSA 133.71, QED 0.28
Compound (SMILES): CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1.Cl.Cl
InChIKey: YRDHATIFTZROJT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 4212 nM (pChEMBL 5.380000114440918)
Descriptors: MW 347.45, ALogP 3.92, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: KWDVVKUGWLQPKD-ILYVXUQDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.42
Compound (SMILES): O=C(c1ccoc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: BYVJWTIMUGEKIN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 Activity Assay: Recombinant human tissue kallikrein (KLK1) was obtained from R&D Systems. Pro-Phe-Arg-AMC (I-1295) substrate was obtained from Bachem. KLK1 enzyme is activated by incubating 0.5 mg/ml KLK1 combined with 0.1 μg/ml thermolysin in a buffer of 0.05 M Tres (pH 7.5), 0.15 M NaCl, and 0.01 M CaCl2 for one hour at 37° C. The thermolysin is then deactivated by the addition of equal parts 20 mM 1, 10 phenanthroline solution in water. The activated KLK1 solution is then added to CHES buffer (0.05 M CHES, 0.15 M NaCl, 0.01 M CaCl2, pH 10) for a final concentration of 5 nM along with the test article and incubated for 10 minutes. Substrate is then added at a concentration of 2.75 μM. Substrate activation is read 10 minutes after substrate addition using a Synergy H1 multifunction plate reader (Biotek) programmed with a 360 nm excitation wavelength and a 480 nm emission wavelength. Inhibitor response was established by adding test compound as ten point, three-fold serial dilutions, as known in the art.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.85, ALogP 4.55, HBA 7, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: QLDUTPQWWZLFGK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 = 1676.2 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.93, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3n[nH]c4ccccc34)CC2)cc1
InChIKey: AOGNXLLKMCJHMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in HeLa cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 1816 nM (pChEMBL 5.739999771118164)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): O=c1cccc(CCOc2ccc(Cl)cc2)[nH]1
InChIKey: PAQDXNCOUCJSJH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 249.7, ALogP 2.65, HBA 2, HBD 1, PSA 42.09, QED 0.91
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc3c(n2)OCC(C)(C)O3)nc(S(C)(=O)=O)c1
InChIKey: BRDKHBSREKWDRJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human TF-1 cells assessed as reduction in GM-CSF induced p-STAT5 level
Measurement: IC50 = 1822 nM (pChEMBL 5.739999771118164)
Descriptors: MW 499.55, ALogP 3.2, HBA 10, HBD 2, PSA 141.63, QED 0.52
Compound (SMILES): C[n+]1cccnc1I
InChIKey: ZSYCSGAWGTXHNT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C28S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.35
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCOCC3)CC2)n1
InChIKey: ZUNJMTVIHFUNRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at holding potential of -80 mV measured for 15 seconds by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.74
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: IXVUWFHZNCLEHV-HMMYKYKNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: IONVFRIQYMBCJN-PBSUYJRDSA-N
Target: FKBP12A/mTOR (PROTEIN COMPLEX), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human EmGFP fused FKBP12/GST-tagged human mTOR (1360 to 2549 residues) FRB domain incubated for 1 hrs by LanthaScreen based TR-FRET assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 916.2, ALogP 5.97, HBA 13, HBD 4, PSA 198.59, QED 0.14
Compound (SMILES): CC1(C)CN2C(CS/C(=N/[C@H]3CC[C@H](NC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)CC3)NC3CCCCC3)=CSC2=N1
InChIKey: UVUMYEWTXUMGPF-SQGBCOJXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 2 hrs followed by substrate addition in presence of (6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl (Z)-N,N'-dicyclohexylcarbamimidothioate by NanoBRET assay
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 967.1
Compound (SMILES): COc1ccccc1CN(C(=O)C[18F])c1cnccc1Oc1ccccc1
InChIKey: URGRRQZOQYNNQU-KVTPGWOSSA-N
Target: Albumin (SINGLE PROTEIN), Macaca fascicularis
UniProt: A2V9Z4
Assay: Binding affinity to monkey albumin
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 366.39, ALogP 4.39, HBA 4, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: HSRPPABOWUCHNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 488.62, ALogP 4.56, HBA 8, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(CO)c4)c23)C1
InChIKey: LURPXFLMWSMKCY-SMDDNHRTSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full length C-terminal his6-tagged human recombinant PKCtheta using -FAMRFARKGSLRQKNV-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.87, ALogP 2.94, HBA 5, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)nn1
InChIKey: MKVJEWXMOVKCHS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant C-Raf using Glu-Tyr-Met-Pro-Met-Glu as substrate incubated for 60 mins by radiometric kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.37, ALogP 2.49, HBA 8, HBD 3, PSA 131.84, QED 0.44
Compound (SMILES): O=C(NC1CCC1)c1ccc2nc(-c3cccc(NS(=O)(=O)NCCN4CCCCC4)c3)cn2c1
InChIKey: GPMTWAPXRJMXCC-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Affinity Biochemical interaction: (Homogeneous TR-FRET) EUB0002726a MLLT1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.64, ALogP 3.02, HBA 6, HBD 3, PSA 107.84, QED 0.42
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LZLTUDYFBGBMDX-RCCKNPSSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.29, ALogP 2.83, HBA 6, HBD 2, PSA 117.22, QED 0.73
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: YHJXRSXZOCDBEA-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 496.4, ALogP 4.52, HBA 7, HBD 1, PSA 99.73, QED 0.54
Compound (SMILES): Cc1cc(O)c(Cl)c(-c2ncc(Cn3ccc(=O)n(C)c3=O)s2)c1
InChIKey: DKGDUPBRUPYAHS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.39, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CSKWWVYJAXDCIP-MWFZDGHISA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of human recombinant ERp57 assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 520.44, ALogP 0.75, HBA 13, HBD 1, PSA 178.03, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1nccs1
InChIKey: SYYLZHIZBPBFPL-JTQLQIEISA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 293.35, ALogP 2.13, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCC(=O)NC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UWHASCJACBEQFV-GWUUAYQLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: VEIXEADYQCIQLV-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 442.6, ALogP 4.3, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIKey: RQNGXLRURAEBSY-GPANFISMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 580.03, ALogP 4.81, HBA 8, HBD 2, PSA 92.43, QED 0.42
Compound (SMILES): Cc1cccc(C2C=C(c3ccccc3)N=C(Nc3nc(N)nc(N4CCOCC4)n3)O2)c1
InChIKey: XLKMKHQSIJADFX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal GST-tagged human recombinant DPP-9 short form (1 to 863 residues) expressed in Sf9 cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 443.51, ALogP 3.18, HBA 9, HBD 2, PSA 110.78, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1
InChIKey: HJFUVWHFUJMBIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 478.53, ALogP 3.54, HBA 7, HBD 3, PSA 141.23, QED 0.39
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCC2O
InChIKey: AGCWQGMGUQVECC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 475.57, ALogP 4.14, HBA 8, HBD 3, PSA 117.1, QED 0.39
Compound (SMILES): O=C(O)Cc1cccc(COc2cccc3c2CCC3)c1
InChIKey: BWSTZMSLVHXBQM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity to human RXRbeta LBD and measured for 180 sec by ITC analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.34, ALogP 3.38, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@@]2(C)CNCCCCc1ccccc1
InChIKey: RVUJQNGLZGJMOR-WLRLJWMZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.5, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CCCCc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QJMAMZFVLABRRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 540.67, ALogP 3.41, HBA 6, HBD 3, PSA 152.66, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1nc(ccc1C)N2
InChIKey: RSFIBERVIFTCJU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 4.11, HBA 9, HBD 3, PSA 115.22, QED 0.39
Compound (SMILES): Cc1ccnc2[nH]cc(C3=CCCN(C)C3)c12
InChIKey: LSHNNYVDFHJVMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 227.31, ALogP 2.59, HBA 2, HBD 1, PSA 31.92, QED 0.81
Compound (SMILES): CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: NXKHBOYGWSQPCC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.35, ALogP 1.58, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): CNC(=O)Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIKey: UVXXVTKNDYEVAL-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 561.65, ALogP 5.17, HBA 8, HBD 2, PSA 114.27, QED 0.29
Compound (SMILES): COCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: BUDGLAJKNWCXIM-SXGWCWSVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): N#CC1(C(=O)Nc2nc3ccc(F)cc3s2)CCCC1
InChIKey: AGLIYKWGUXHPPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 289.33, ALogP 3.46, HBA 4, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)C4COC4)n3)cn(C)c2cn1
InChIKey: QFNGKVUXNMWIGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6 induced STAT3 phosphorylation at Tyr705 residue preincubated for 30 mins followed by IL-6 stimulation and measured after 30 mins by AlphaScreen assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.43, ALogP 1.77, HBA 7, HBD 1, PSA 103.18, QED 0.73
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: YXSOOYRHKJJEFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 486.55, ALogP 4.44, HBA 7, HBD 1, PSA 90.65, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O
InChIKey: XJRRXPFUJFHHGA-OOFVGKLQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 888.06, ALogP 0.56, HBA 11, HBD 9, PSA 332.38, QED 0.06
Compound (SMILES): O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWNQBFHVFFZHMR-SWNXQHNESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.59, ALogP 3.33, HBA 6, HBD 3, PSA 95.48, QED 0.61
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]2NCCC2(c3ccccn3)CCOCC2)cc1
InChIKey: OERZGWUVKSWOKP-RBUKOAKNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 356.9, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): O[C@@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: AKEIPQPMHFRMTN-CYBMUJFWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.39, ALogP 4.36, HBA 8, HBD 3, PSA 99.09, QED 0.46
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@H]3OC)cnn12
InChIKey: ONNBUGHQPXRHTD-NVXWUHKLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)oc4c3)oc12
InChIKey: QJQGXSIIXMKXJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.47, ALogP 4.89, HBA 6, HBD 1, PSA 73.84, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: HDTQTHGUFFVUJL-XJYHXZFBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R stably overexpressing in HEK293 cells assessed as intracellular acumulation of cAMP level incubated for 30 mins measured by microbeta 2 microplate counter analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 654.77, ALogP 1.7, HBA 6, HBD 7, PSA 189.97, QED 0.11
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)n2)c1
InChIKey: FTUXEEBDSSIQPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCN)c3)oc12
InChIKey: QGJUVCFLZWJBGA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 50 mins by EROD assay
Measurement: IC50 = 524.57 nM (pChEMBL 6.28000020980835)
Descriptors: MW 483.49, ALogP 4.13, HBA 8, HBD 1, PSA 102.38, QED 0.27
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CCO)CC4)cc3OC)c12
InChIKey: ADCOUPQNDNAMGH-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.63, ALogP 2, HBA 11, HBD 4, PSA 147.47, QED 0.29
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)(c1ccccc1)c1ccccc1
InChIKey: QMUUXLBLOLIMJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.64, ALogP 6.29, HBA 4, HBD 0, PSA 30.03, QED 0.28
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIKey: VFFPVFKSCNJAMO-QFIPXVFZSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of recombinant human DGAT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 589.47, ALogP 3.78, HBA 8, HBD 2, PSA 119.72, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O
InChIKey: NLZYFAYMHSXTEW-SCQDXXRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 900.07, ALogP 0.65, HBA 11, HBD 8, PSA 323.59, QED 0.07
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4c(C)noc4c3)oc12
InChIKey: HMEQJDULYLZBGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 3529 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.47, ALogP 5.23, HBA 6, HBD 1, PSA 69.66, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cn[nH]c6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: JFSJERWBWSRHJA-LJQANCHMSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 553.59, ALogP 3.35, HBA 8, HBD 2, PSA 97.69, QED 0.38
Compound (SMILES): Cc1cc(-c2cnc(C3CC3)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: GYIYZWNYLZCQDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at holding potential of -80 mV measured for 15 seconds by whole cell patch clamp assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.51, ALogP 2.36, HBA 7, HBD 0, PSA 84.59, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn(-c2ccc3c(c2)B(O)OC3)nn1
InChIKey: HUSLICSGYCKUIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase IV assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 730.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.15
Compound (SMILES): COCc1cc(-c2cn(C3COC3)c3cnc(NC(C)=O)cc23)nc([C@]2(OC)CCOC2)c1
InChIKey: GTXKSTKFOCDTPI-DEOSSOPVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human UT7 cells assessed as reduction in erythropoietin induced STAT5 phosphorylation preincubated for 30 mins followed by erythropoietin stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.51, ALogP 3.04, HBA 8, HBD 1, PSA 96.73, QED 0.59
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3cccnc3)C2=O)c1I
InChIKey: JBYYOMCVYNRACA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human DOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.26, ALogP 1.76, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3ccnc4ccccc34)cn2)s1
InChIKey: MGBZVKFQSSXFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 367.45, ALogP 3.67, HBA 5, HBD 1, PSA 85.94, QED 0.6
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Br)c3ccccc23)c1
InChIKey: WHMCRDQNRHVJKR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 344.21, ALogP 3.86, HBA 2, HBD 0, PSA 36.17, QED 0.53
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: DVZORWAPBGBTCT-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 311.39, ALogP 2.37, HBA 4, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C3CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: MSFIPWKDPOSQLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.46, ALogP 3.32, HBA 5, HBD 1, PSA 67.45, QED 0.74