lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: CDCRPWUHISHLMA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 347.46, ALogP 4.09, HBA 3, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
InChIKey: VSXOIZMEVFKJID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCC(N)CC4)n3)cc2)COC1
InChIKey: RRYCTADUPFQNCH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 349.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 437.47, ALogP 3.58, HBA 7, HBD 2, PSA 85.53, QED 0.71
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCSCC3)CC4)nc2N1C1CCCC1
InChIKey: SVUXDKXAQKMLIM-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 252.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 565.74, ALogP 3.67, HBA 9, HBD 1, PSA 94.14, QED 0.54
Compound (SMILES): CCCn1c(/C=C/c2ccc(C(C)C)cc2)nc2cc(NCCCN(CC)CC)c(F)cc2c1=O
InChIKey: FHJDQTWMBPMFDE-NTCAYCPXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.66, ALogP 6.38, HBA 5, HBD 1, PSA 50.16, QED 0.31
Compound (SMILES): C[C@](O)(Cn1c2ccccc2c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UUIYLLRIKAEYSW-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 455.41, ALogP 5.21, HBA 4, HBD 2, PSA 78.05, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)/C=C/CN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: UVVMAXSJVFOOMQ-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 1139.5 nM (pChEMBL 5.940000057220459)
Descriptors: MW 447.59, ALogP 3.75, HBA 7, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): C#CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
InChIKey: BMTWSABVQTVFDB-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.48, ALogP 2.8, HBA 7, HBD 5, PSA 147.05, QED 0.26
Compound (SMILES): [2H]C([2H])([2H])Oc1ccccc1-c1cc(F)c(NC(=O)C2=C(C(=O)O)CCC2)c(F)c1
InChIKey: OVKNEBRXQLZHFQ-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.36, ALogP 4.14, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NC2C[S+]([O-])C2)cc1NC(=O)c1csc2ccccc12
InChIKey: VZMSNODPBDJCHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.61, ALogP 4.46, HBA 6, HBD 3, PSA 106.18, QED 0.35
Compound (SMILES): Cc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3[C@H]2CC[C@@H](O)CC2)c2cc[nH]c12
InChIKey: BYZCGCXGJTYMTH-QLODZENZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): NCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: YJHBBWNZDTZHSI-ZDUSSCGKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.37, ALogP 1.33, HBA 6, HBD 4, PSA 152.09, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1
InChIKey: RUQKNNVCYAVVBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 474.56, ALogP 1.67, HBA 5, HBD 1, PSA 104.02, QED 0.73
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)Nc1ccc(O)cc1
InChIKey: AHWHLKSVVJATPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.44, ALogP 5.08, HBA 3, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCN(C)C)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: DEKJSFAONIFACW-FQEVSTJZSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 500 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 542.66, ALogP 3.85, HBA 10, HBD 2, PSA 139.55, QED 0.31
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2
InChIKey: KEVHLTCEMHIJTQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 in PBMC cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.51, ALogP 2.4, HBA 7, HBD 1, PSA 92.09, QED 0.71
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc3s2)cn1
InChIKey: GMRMVTHEWJWSDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.47, ALogP 3.24, HBA 8, HBD 1, PSA 89.77, QED 0.58
Compound (SMILES): CON(C)C(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: XIQXNDUTTNMXTB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 507.38, ALogP 5.25, HBA 7, HBD 0, PSA 77.55, QED 0.29
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCCN3C(=O)c4ccccc4C3=O)cc2O1
InChIKey: VQJXGZTVAUBLMJ-MRXNPFEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 2.45, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccc(Br)cc5)C3O4)cc2)cn1
InChIKey: OVFAYPQPBOCQDK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 579.47, ALogP 5.41, HBA 7, HBD 1, PSA 90.65, QED 0.31
Compound (SMILES): N#CC(C#N)=C/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: QUSFOPKCQPEPCC-UXBLZVDNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 309.37, ALogP 4.68, HBA 3, HBD 0, PSA 52.51, QED 0.52
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCC[C@@H](c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-SSEXGKCCSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1cccc(F)c1
InChIKey: CZGTZPBJMUIHQR-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 536.4, ALogP 5.58, HBA 6, HBD 2, PSA 101.38, QED 0.28
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(Br)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: ODCPHJTXOINEQZ-DBWZWNDFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 826.76, ALogP 7.45, HBA 11, HBD 1, PSA 139.29, QED 0.11
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: JLJRMQXDMKAJCA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)OCCN(S(=O)(=O)CC(=O)O)C3)cc1C#N
InChIKey: JPVJYCJVNVCEHE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.51, ALogP 2.53, HBA 7, HBD 1, PSA 126.16, QED 0.64
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccoc2)nnc1N
InChIKey: KEPKTMFCMLJTLT-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: NAJLKAMZDMZECA-FSRLHOSWSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 732.27, ALogP 6.18, HBA 9, HBD 2, PSA 138.65, QED 0.19
Compound (SMILES): C[C@](O)(Cn1nc(C=O)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: IWQNRMAKANOQKO-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.34, ALogP 2.66, HBA 7, HBD 2, PSA 120.9, QED 0.47
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(Cl)s2)CC1
InChIKey: FXTQDRWIXYUDGW-NEPJUHHUSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 393.9, ALogP 1.42, HBA 4, HBD 2, PSA 92.5, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: ABAAODMMTWRRFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CCS(=O)(=O)N1CCc2ccc(-n3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)nc43)cc21
InChIKey: JKQQTHPCCDVKRV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 506.63, ALogP 3.53, HBA 8, HBD 0, PSA 93.45, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Br)cc2)o1)NO
InChIKey: YNWLMVWHXKRQRH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 410.27, ALogP 3.29, HBA 5, HBD 3, PSA 104.46, QED 0.33
Compound (SMILES): Nc1ccccc1C(=O)NC1CCC(=O)NC1=O
InChIKey: BXYYCADYTWTGMG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 247.25, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(N2CCNCC2)cc1
InChIKey: XIXBDRAYBSRWGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in CHO cells using acetylthiocholine as substrate incubated for 30 mins by DTNB reagent based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.45, ALogP 2.61, HBA 5, HBD 4, PSA 101.73, QED 0.43
Compound (SMILES): COc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIKey: BXJIDYPPJRIREO-QPJJXVBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole cell voltage clamp method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 431.29, ALogP 2.25, HBA 5, HBD 0, PSA 75.63, QED 0.69
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(F)c(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: GUJWSWZIXSWLTL-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.36, ALogP 3.32, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CC1(O)CC(c2ccccc2)=NN1C(=O)CNc1ncnc2sc3c(c12)CCCC3
InChIKey: PUQKHFKQYAXNQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 421.53, ALogP 3.33, HBA 7, HBD 2, PSA 90.71, QED 0.67
Compound (SMILES): COCCC(=O)N1CCC(O)(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
InChIKey: XXESQSFCTJSSQN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 444.4, ALogP 2.9, HBA 5, HBD 1, PSA 56.25, QED 0.67
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1cccc2ccccc12
InChIKey: PBLXTNMOGYITDA-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 363.44, ALogP 3.49, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3nncs3)nn2)[C@H]1O
InChIKey: LWQQTIYILFGLHX-WZYWGQKZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.37, ALogP 1.88, HBA 11, HBD 3, PSA 126.41, QED 0.51
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2ncc3nc[nH]c3n2)c(=O)c2ccc(C(F)(F)F)cc12
InChIKey: DYTODRCHYIGMGW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.38, ALogP 2.84, HBA 7, HBD 2, PSA 118.45, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: DVFPZHIGALOAEH-KRWDZBQOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1741.81 nM (pChEMBL 5.760000228881836)
Descriptors: MW 556.09, ALogP 4.11, HBA 7, HBD 6, PSA 140.3, QED 0.13
Compound (SMILES): O=C(NCCc1c(C(O)c2ccccc2)[nH]c2ccccc12)C(F)(F)F
InChIKey: BNMQZFULTNETDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 362.35, ALogP 3.47, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C(F)(F)F)cccc34)CC2)s1
InChIKey: OYNUKZQQSNHVAG-ZDUSSCGKSA-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 573.62, ALogP 3.4, HBA 10, HBD 2, PSA 129.65, QED 0.44
Compound (SMILES): CCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: WRPZMLXFPDERQS-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor assessed as inhibition constant
Measurement: Ki = 2739 nM (pChEMBL 5.559999942779541)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.78
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]1CNCCN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: QNMBQUIJYLNNSV-MFFSMZPXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 891.49, ALogP 2.08, HBA 10, HBD 7, PSA 266.51, QED 0.08
Compound (SMILES): COc1ccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1
InChIKey: ATBYVQKRVYGWAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 492.56, ALogP 2.95, HBA 7, HBD 3, PSA 141.23, QED 0.35
Compound (SMILES): C#CCN(CC#C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: YMGWTTBRRFFMLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 464.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.57, ALogP 5.03, HBA 3, HBD 1, PSA 48.57, QED 0.48
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3ccco3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: VCPHSIUPIXSXMW-CBLJQSSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 413.5, ALogP 2.64, HBA 9, HBD 3, PSA 109.23, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1cccs1
InChIKey: DEUONUPINQDKIZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 4.31, HBA 6, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN3CCN(C)CC3)cc(F)c2F)c1.Cl.Cl
InChIKey: HDUAWKGMQBVIQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.48, ALogP 2.83, HBA 4, HBD 1, PSA 45.39, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: YDUJMIZEUWJICH-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): COC1=C(C)C(=O)c2c(cn(C)c(=O)c2NCCS(=O)(=O)Oc2c(C)c(OC)c(O)c3c[n+](C)c(C(=O)O)cc23)C1=O
InChIKey: ZRFWYBWFITWDQG-UHFFFAOYSA-O
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 (unknown origin) fusion protein expressed human Rh4 cells cotransfected with CMV-Luc incubated for 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 602.6, ALogP 1.2, HBA 12, HBD 3, PSA 191.41, QED 0.23
Compound (SMILES): COc1ccc(C(O)c2[nH]c3ccc(OC)cc3c2CCNC(C)=O)c(F)c1
InChIKey: ZPIDQEJMAVXMGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 386.42, ALogP 3.08, HBA 4, HBD 3, PSA 83.58, QED 0.58
Compound (SMILES): Cc1cccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c1=O
InChIKey: MTBXPHFYMJZJAP-VXKWHMMOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 277.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): Cn1ncc2c(NCc3ccc(F)c(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: GOAIIBCNXPDAMN-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.84, ALogP 2.67, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC2CCC2)c1Cl)C(=O)OC1CCC1
InChIKey: QOGSVUYQTBSGSM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.81, ALogP 3.43, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): C[C@H](NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: GIWAOCZQDKHGIP-YJBOKZPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Radioligand Binding Assay: Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in μOR containing Sf9 insect cell membranes. The reaction contained 40 fmol of μOR and was incubated in a buffer of 20 mM HEPES pH 7.5, 100 mM sodium chloride, and 0.1% bovine serum albumin for 1 hour at 25° C. To separate free from bound radioligand, reactions were rapidly filtered over Whatman GF/B filters with the aid of a Brandel harvester and 3H-DPN counts were measured by liquid scintillation. Compounds with more than 25% of 3H-DPN radioactivity were further tested in full dose-response to determine the affinity (Ki) in HEK293 membranes. Subsequently, the 15 analogs were tested in full dose-response for affinity at the μOR and the κOR by the National Institutes of Mental Health Psychoactive Drug Screen Program (PDSP), as were the affinities of compounds 12, PZM21, and their stereoisomers at the μOR, δOR, κOR and nociception receptor.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 341.46, ALogP 2.93, HBA 3, HBD 3, PSA 64.6, QED 0.73
Compound (SMILES): C[C@H]1C[C@H](OCc2cc(O)cc(Cl)c2O)[C@@H](O)C[C@H]1O
InChIKey: QTHVGMGPLZSWNJ-GZFGJDTESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 302.75, ALogP 1.79, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@H]2CN(C3CCC3)CC[C@H]2O)c(=O)c2cc(C3CC3)nn12
InChIKey: GXIPRNIEANGASR-PKOBYXMFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 1, HBA 8, HBD 2, PSA 104.76, QED 0.71
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCO)c2)cc(C(F)(F)F)c1C#N
InChIKey: HKMHAQBXKINVKU-NSHDSACASA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.38, ALogP 1.54, HBA 7, HBD 2, PSA 107.07, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: FVUKKANXXJOLKI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2-alpha assessed as reduction in relaxation of pBR322 DNA measured after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.45, ALogP 5.78, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(Cl)c(F)cc3[nH]2)n1)S(C)(=O)=O
InChIKey: SSZBLNIVOGDOJH-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: CNKXCQYEDYCLBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.38, ALogP 4.65, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
InChIKey: YGPZVEMMDGGZOO-MDZDMXLPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 1 mins by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.89, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.33
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZOZUPCHLEFNXCQ-ZBFHGGJFSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 437.42, ALogP 1.6, HBA 4, HBD 2, PSA 101.73, QED 0.63
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BFIYEIMEFITOEG-OIECWWRSSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 503.52, ALogP 6.32, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HQULITUBXZXDKX-WLRLJWMZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 515.49, ALogP 1.73, HBA 7, HBD 3, PSA 134.57, QED 0.44
Compound (SMILES): Cc1ccc2c(c1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1)CCC2
InChIKey: OKCFQPSFEFXDTN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.43, ALogP 1.75, HBA 6, HBD 2, PSA 104.54, QED 0.84
Compound (SMILES): C=CC(=O)N1CCN(c2nc(C)nc3c2cnn3C)CC1
InChIKey: WWRFRYFHNRWKCW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human UCHL3 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 286.34, ALogP 0.51, HBA 6, HBD 0, PSA 67.15, QED 0.75
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2ncc3c(C)cc(C)n3c2=O)cc1
InChIKey: BBXCVPHCPDGTCT-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.41, ALogP 2.3, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncn(C4CCCCC4)c3n2)cn1
InChIKey: FPCKHJQJUDKSEC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 532.67, ALogP 5.19, HBA 9, HBD 3, PSA 131.06, QED 0.3
Compound (SMILES): O=C(c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCC[C@@H]1CO
InChIKey: ACESWRXKALYOHH-QGZVFWFLSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 3.431 nM (pChEMBL 8.460000038146973)
Descriptors: MW 447.41, ALogP 3.93, HBA 6, HBD 1, PSA 88.69, QED 0.62
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: KGINQPUFJYKMOV-HSZRJFAPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 653.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 575.11, ALogP 5.19, HBA 9, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): CCOc1nc(NCC(N)c2ccccc2)nc2c1cnn2C
InChIKey: VGUXBXSVTLQTHC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.38, ALogP 1.87, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1Cl
InChIKey: IFRLROZIOOXXDI-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 454.86, ALogP 5.41, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1
InChIKey: ZDSYPQCZLFCLGZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human UCHL3 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 273.29, ALogP 1.79, HBA 5, HBD 1, PSA 67.6, QED 0.86
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIKey: IGOGCTMFLYBEJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: QGJOQSWDMMVMFK-PMERELPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 548.64, ALogP 4.91, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(Cl)cc1
InChIKey: RWGNBBQFUCXGIS-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.02, ALogP 3.56, HBA 8, HBD 3, PSA 146.16, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: GXMOJHFTBNRRGM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 456.55, ALogP 3.67, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): C#CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: NANHPXHADBZWEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.43, ALogP 0.79, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OCC1CC1
InChIKey: KSEMPLIGOKISPC-VLXNSCPQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 796.77, ALogP 6.24, HBA 11, HBD 2, PSA 133.5, QED 0.08
Compound (SMILES): Cn1ncc2c(Nc3ccc(F)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: LHWOHMJQJSQAMC-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.43, ALogP 3.36, HBA 7, HBD 3, PSA 93.68, QED 0.48
Compound (SMILES): Cl.Cl.NC12CC3CC(C1)CC(NC(=O)OC14CC5CC(CC(NCC(=O)N6Cc7ccccc7C6)(C5)C1)C4)(C3)C2
InChIKey: LBPLGBXPYAWCJM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 518.7, ALogP 3.99, HBA 5, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): O=C(O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DNNQBMCCWKUMNJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 517.43, ALogP 6.49, HBA 5, HBD 1, PSA 70.08, QED 0.39
Compound (SMILES): Cn1ncc2c(NC3(C(C)(C)C)CC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: XCVYXTMMGJUKPW-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.51, ALogP 3.47, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): COc1ccc2sc(C(=O)NNc3ccccc3OC)cc2c1
InChIKey: CNAIIFOZNNOUFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 328.39, ALogP 3.68, HBA 5, HBD 2, PSA 59.59, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]nc(-c5cc(F)cc(NC(=O)Nc6cncnc6)c5)c4c3)cc2)CC1
InChIKey: IXAOAKWGJQGTSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 537.6, ALogP 4.61, HBA 7, HBD 3, PSA 114.96, QED 0.29
Compound (SMILES): COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIKey: HLEVNGBZPKFBLQ-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 475.56, ALogP 5.11, HBA 4, HBD 2, PSA 49.52, QED 0.38
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JYWGGDIASDQSSD-NUPXYHBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 685.57
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCS(=O)(=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: GEBVGJMYCHCZLY-CHXLZRCRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 477.5, ALogP -1.66, HBA 12, HBD 4, PSA 187.48, QED 0.34