lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2Oc2ccc(O)c(O)c2)s1
InChIKey: POROYFCLMLQLJR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 677.67, ALogP 6.92, HBA 7, HBD 5, PSA 119.92, QED 0.06
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CO)cc3)nc12
InChIKey: CKCMPCGLINMRJD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 337.43, ALogP 2.9, HBA 6, HBD 3, PSA 96.95, QED 0.57
Compound (SMILES): COC(=O)CNC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: AQPXDWAVHWVQGB-UHFFFAOYSA-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 = 446.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 287.3, ALogP -0.37, HBA 5, HBD 3, PSA 127.59, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)Oc1cnccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: VIVCCKIQSMKHLF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.34, ALogP 3.72, HBA 4, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZSOIDHSETFVUPV-IBQGDXEASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1222.46
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C(C)C5CC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: XFQGNWSRGBCVPH-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.56, ALogP 5.08, HBA 8, HBD 2, PSA 103.77, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CC(=O)N(C)CCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: RFDXBWAKPXTPCV-ZJZGAYNASA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 685.85, ALogP 0.78, HBA 9, HBD 7, PSA 228.57, QED 0.08
Compound (SMILES): Cc1cnc(Nc2ccc(F)c(N)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: DWFMCQDMISEREG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.43, ALogP 2.36, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCCOC)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: BXHYPQQCZIJJEN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 472.55, ALogP 3.05, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C#N)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: IMYTTWDMSGNBGB-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.56, ALogP 3.93, HBA 5, HBD 1, PSA 86.33, QED 0.61
Compound (SMILES): C[C@@H]1CCN1c1ccc2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: AWFFUNJVTLONBV-LJQANCHMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.63, ALogP 5.78, HBA 8, HBD 1, PSA 94.98, QED 0.31
Compound (SMILES): c1ccc([C@]2(CCNCC3CCCCC3)CCOC3(CCOC3)C2)nc1
InChIKey: YMGPZXJXMNLMEI-ZMFCMNQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.53, ALogP 3.85, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIKey: UGOBQJRFKGTTRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 316.34, ALogP 1.06, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-WOJBJXKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](CCO)C2)cc1
InChIKey: URRVQZIATPXFAS-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: HLOJJTUSLGWBIT-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 542.68, ALogP 3.11, HBA 6, HBD 2, PSA 94.88, QED 0.48
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(C)(F)F)cc13
InChIKey: GDTQGQQSMOOSMP-AYBZRNKSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from SERT receptor (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.41, ALogP 4.49, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)s3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: HWZVIVVGNNUAAA-NJYVYQBISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 616.72, ALogP 1.59, HBA 9, HBD 3, PSA 162.42, QED 0.42
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCOC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XCOQTFFMFTWVMC-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 567.69, ALogP 4.76, HBA 9, HBD 1, PSA 121.8, QED 0.43
Compound (SMILES): O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2CC2COC2)c1
InChIKey: HJQDFOLVXFVQLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 506.55, ALogP 4.31, HBA 5, HBD 1, PSA 77.4, QED 0.49
Compound (SMILES): COc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.O=CO
InChIKey: XZNMAYYCILRMDL-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.54, ALogP 2.84, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): C=CC(=O)N1CCN(CCCCCCCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: MOCIDOAKXWFCQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 507.64, ALogP 3.37, HBA 9, HBD 1, PSA 111.63, QED 0.29
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccccc1Br)CC2=O
InChIKey: ZMXAXMGHFZOVAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.27, ALogP 5.21, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)nc(C(=O)OC)nc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: ZFIFVPCZFABGAU-OQYZPLRDSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 482.47, ALogP 2.07, HBA 11, HBD 3, PSA 146.64, QED 0.35
Compound (SMILES): CC(Sc1nncn1C)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YHEDVMQTSHMXJP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 436.43, ALogP 4.99, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1cnc(Nc2ccc(N3C4CCC3COC4)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: TYOGCTAQTSUSOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.57, ALogP 3, HBA 7, HBD 2, PSA 82.62, QED 0.74
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(OC2CCCCC2)n1
InChIKey: SRULODWBOXFYKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.46, ALogP 3.28, HBA 6, HBD 1, PSA 64.86, QED 0.92
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIKey: ZRSFSNBYZMOIBU-URFMBUMFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (2 to 188 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of SOS mediated nucleotide exchange at 4 degreeC for 18 hrs by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 540.71, ALogP 3.73, HBA 7, HBD 0, PSA 85.59, QED 0.52
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc6[nH]ncc56)CC4)ccc3C2=O)C(=O)N1
InChIKey: ANLFIKBFICRKTH-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 2.7, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(-c4cccc(F)c4)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)ccn2)CC1
InChIKey: UUSDUSGMWIXJOT-QIMADWELSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.61, ALogP 3.26, HBA 8, HBD 3, PSA 112.3, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)NCC(=O)NCc3ccccc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: NTLQJCNIJCPEGF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 553.62, ALogP 3.98, HBA 7, HBD 3, PSA 131.54, QED 0.24
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1ccc(Cl)cc1
InChIKey: PHQAALQBGUZMNY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 479.79, ALogP 5.73, HBA 4, HBD 4, PSA 85.75, QED 0.16
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(-c3ccnn3C)c2)c1
InChIKey: HXYBUJIWQBFEIV-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.53, ALogP 4.32, HBA 7, HBD 1, PSA 77.63, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCC(=O)Nc4ccc(N5CCN(C)CC5)c(Cl)c4)cc3)nc2c1
InChIKey: UZWCUBDJHDWTFV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 564.04, ALogP 4.03, HBA 8, HBD 2, PSA 109.02, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CRLGCHNGOJRZNC-QWMLEZLWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1981.36
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HEVBCYZPXGZFGS-FMQZQXMHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.5, ALogP 3.68, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): CCCCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: MFTFSIBMQZESTC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 467.3, ALogP 3.27, HBA 9, HBD 3, PSA 126.28, QED 0.19
Compound (SMILES): CC(OCCO)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: FCFOHWOBWFTUGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 499.3, ALogP 1.99, HBA 11, HBD 4, PSA 155.74, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JHIRSHLLKDOJGA-LPJYYAHMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1912.24
Compound (SMILES): CN(C)CCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: JURVYRCHCAKIQC-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.42, ALogP 2.29, HBA 5, HBD 1, PSA 66.71, QED 0.45
Compound (SMILES): CCCCNc1nc(N)nc2ncc(Cc3ccccc3)nc12
InChIKey: YQGCITJVNXZCKI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.39, ALogP 2.8, HBA 6, HBD 2, PSA 89.61, QED 0.68
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)C5CCCC5)CC4)nc(N)nc32)CC1
InChIKey: RVKRAICZNCQVPB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.64, ALogP 1.27, HBA 9, HBD 1, PSA 99.65, QED 0.65
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: YHZYPKWTCPOYBQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 395.47, ALogP 3.77, HBA 7, HBD 2, PSA 94.54, QED 0.47
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc3ccccc23)o1)C(=O)O
InChIKey: YLWMRBOWTQMGIW-CQSZACIVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.34, ALogP 2.24, HBA 4, HBD 3, PSA 105.56, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1c1cc2c(N)ncnc2n1C
InChIKey: HJAJWIUCEYNBJM-MRVPVSSYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 231.3, ALogP 1.54, HBA 5, HBD 1, PSA 59.97, QED 0.81
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NNYWSHZCWMAGJQ-REGFRKHLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human wildtype APJ expressed in HEK293 cell membranes incubated for 1 hr by scintillation counting method
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1137.39
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2nc3ccccc3s2)c1
InChIKey: AJBIINWCSZQXOM-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.5, ALogP 3.93, HBA 8, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): CCOc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC4)c(=O)c4ccccc34)nc2cc1Cl
InChIKey: AJNJARPEJYGMNO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 481.94, ALogP 2.77, HBA 7, HBD 1, PSA 102.34, QED 0.45
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3ccccc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: CZWNOIWMYUORDB-RUZDIDTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.65, ALogP 5.73, HBA 4, HBD 1, PSA 62.54, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: KFACNDRHPRGUQS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 3.25, HBA 6, HBD 4, PSA 117.27, QED 0.65
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(F)cc5)CC4)ccc3C2=O)C(=O)N1.O=CO
InChIKey: MUXPNHZWLVWTGK-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.5, ALogP 2.97, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C
InChIKey: SCZPGKAQAVZXIX-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 424.48, ALogP 2.04, HBA 5, HBD 1, PSA 78.41, QED 0.7
Compound (SMILES): CN(C)C(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: RVHZFZVJXGIAJF-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Selectivity interaction (Caliper in vitro dephosphorylation assay (PAK1 desphos.)) EUB0001075a PAK1
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 465.91, ALogP 4.62, HBA 4, HBD 1, PSA 51.18, QED 0.72
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(CCNC(=O)c2ccccc2-n2nccn2)c1
InChIKey: AMTAVIZAVFJXIJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO cells
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 624.72, ALogP 4.42, HBA 8, HBD 2, PSA 135.52, QED 0.22
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3O)C[C@@H](Oc2ccncn2)[C@@H]4F)c(=O)[nH]1
InChIKey: NBTGHBHVPPFXTL-OMXPKPSISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 667.53, ALogP 1.45, HBA 16, HBD 5, PSA 225.12, QED 0.2
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3CN(C)C)nc12
InChIKey: COESQVJWHNEPPM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 364.5, ALogP 3.47, HBA 6, HBD 2, PSA 79.96, QED 0.6
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIKey: AIWLOFZSVQLGOB-GNUZTRDVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): Oc1cccc([C@]23CCC[C@H](NCC2)[C@H]3O)c1
InChIKey: SCLHPUJRNBPHLE-MJBXVCDLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 233.31, ALogP 1.54, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3cccnc3)[nH]c2n1
InChIKey: QKYCGTAINHHWEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trade mark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (Trade mark), 2 mM dithiothreitol, pH 7.5] was used and adjusted at 4 μM substrate, 20 mM MgCl2 and 200 μm ATP to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the dephosphorylated BTK to 0.46 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 μL of the drug solution or a control solution (4% DMSO-assay buffer), 5 μL of the substrate mixture solution, and 10 μL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 2 hours, and then quenched by adding 60 μL of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 518.55, ALogP 5.08, HBA 7, HBD 3, PSA 122.71, QED 0.29
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1F
InChIKey: XVGMRZRHSRQQFG-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in presence of veratridine by sodium influx assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 536.67, ALogP 5.27, HBA 5, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Cc1nc(N)c2c(C#N)c(-c3cccnc3)[nH]c2n1
InChIKey: AWVFEGNSWDVVKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.26, ALogP 1.78, HBA 5, HBD 2, PSA 104.27, QED 0.68
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(=O)o2)cc1OC
InChIKey: IVRQNGSTDFTVSO-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.24, ALogP 1.55, HBA 5, HBD 1, PSA 77.35, QED 0.89
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2Cl)CC1
InChIKey: HSSORIGMNUFCNX-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 334.81, ALogP 2.7, HBA 4, HBD 2, PSA 72.46, QED 0.9
Compound (SMILES): CNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: MXZLWDMMDSHACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 275.78, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3ccccc3)nn2)[C@H]1O
InChIKey: HZNVFMVXUOADJM-XBSVYHDWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 634.64, ALogP 1.99, HBA 13, HBD 3, PSA 149.8, QED 0.24
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CCCN(C(C)=O)[C@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: PGPHOCNBEFFTNM-YRPNKDGESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.6, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): N#CC1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: CDTXEVWHMGPGKZ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Binding affinity to recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 349.4, ALogP 1.74, HBA 7, HBD 1, PSA 107.69, QED 0.9
Compound (SMILES): C[C@@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)[C@@H](F)c1nncn1C
InChIKey: GQVRIESWPBYISN-KPZWWZAWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 418.39, ALogP 4.81, HBA 4, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCc1cc(NC)c2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ALMAFGMURQMISC-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 503.61, ALogP 4.74, HBA 9, HBD 2, PSA 112.36, QED 0.32
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@@]4(CCCNC4=O)C2)CN3)c1F
InChIKey: GTDGSURDWQAKFW-ZEQRLZLVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 30 mins with compound followed by Biotin-SLP-76 substrate in presence of ATP incubated for 60 mins measured after 1 hr by TR-FRET based HTRF enzymatic assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 471.96, ALogP 3.57, HBA 5, HBD 3, PSA 100.35, QED 0.58
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: RCKRBLQTXSFTRS-GZGVDWRWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 576.78, ALogP 4.16, HBA 6, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](N)CC3)n2)cc1
InChIKey: ASLOBMSYWWVZKE-HAQNSBGRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 9.15 nM (pChEMBL 8.039999961853027)
Descriptors: MW 394.4, ALogP 3.02, HBA 6, HBD 4, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cnc(Nc3cccc(C(=O)N4CCCC4)c3)nc2N[C@H]2[C@@H](C(N)=O)[C@@H]3C=C[C@H]2C3)c1
InChIKey: ZFLJQOGIHBIDNZ-YGKRLXNZSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 519.61, ALogP 4.08, HBA 7, HBD 3, PSA 137.03, QED 0.4
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)O)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: VELNUIZXDNMOQK-BPADPFCFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.66, ALogP 4.81, HBA 5, HBD 2, PSA 99.84, QED 0.56
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCCn1cc(C2(O)CCCCC2)nn1
InChIKey: WCQVJFBGCFNOBE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 509.34, ALogP 3.07, HBA 10, HBD 4, PSA 146.51, QED 0.16
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Br)cc1
InChIKey: HBKXKIGCMXKNTC-VXLYETTFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.34, ALogP 4.94, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: HQJAAMFRZYIEQD-LKSPLNBLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 670.85, ALogP 8.09, HBA 5, HBD 4, PSA 116.34, QED 0.05
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](C#N)C3)ccn2)c1
InChIKey: VGFNCEKJKJJCMQ-IAGOWNOFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.79, HBA 7, HBD 1, PSA 116.8, QED 0.63
Compound (SMILES): Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
InChIKey: KDSLANAJQYLHMO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 582.71, ALogP 3.05, HBA 9, HBD 3, PSA 142.62, QED 0.42
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3c(OCC4CC4)ccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XXJCRDBLWRQJKP-UMWDTMKUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 459.55, ALogP 3.27, HBA 8, HBD 3, PSA 119.31, QED 0.39
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NC(=O)c4ccccc4)nc32)CC1
InChIKey: FFQVBAFMKLMFQJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 505.67, ALogP 2.25, HBA 9, HBD 1, PSA 85.66, QED 0.47
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(CN5CCOCC5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: JNTQRBYDHNFTOF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.59, ALogP 2.79, HBA 11, HBD 2, PSA 135.16, QED 0.32
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)cc1OC
InChIKey: VKXFJPAQDRLEKW-CDZUIXILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 730.64, ALogP 7.22, HBA 9, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCCSSCCOC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QTAJDNHHRKBINA-KMNWULEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human A549 cells preincubated for 30 mins followed by VN substrate addition and measured after 1 hr by crystal violet based staining method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1089.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O
InChIKey: NVEUMOAVDZBVON-RUQMXQSSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline in presence of BSA measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1432.72
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2F)CC1
InChIKey: PDXXFEZAKUZQHD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.35, ALogP 2.19, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): COCCNc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#N
InChIKey: WNLPWNMRUBMZBY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.41, ALogP 2.2, HBA 7, HBD 2, PSA 120.24, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: FUPWKQSZHNEKIW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.36, ALogP 4.33, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): CN1CCC(c2ccccc2)(c2ccccc2)C1
InChIKey: FYBFKIKMIMZJGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 237.35, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@@H]1C[C@H](CCc2cc3nc(N4CCC4)ccc3cc2F)[C@@H](O)C1
InChIKey: GTXHAZNQLFORMX-ROKPMTFOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 512.59, ALogP 4.04, HBA 9, HBD 2, PSA 110.91, QED 0.35
Compound (SMILES): Nc1ccc2cc(OC[C@H]3C[C@@H](n4ccc5c(NCCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: XHCPMWMAFSTVPI-NLIITUHUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 510.6, ALogP 3.58, HBA 9, HBD 4, PSA 131.34, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3ccc(C(=O)NCCCN(C)C)cn3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BLNZPYYVWACTDG-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 611.79, ALogP 3.6, HBA 9, HBD 3, PSA 136.63, QED 0.26
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: VXVNSDXGZQXERO-NXDMJTDOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1020.2