lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCCCN)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: TZFQGXAIRUFKMD-RGRVRPFLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 649.06, ALogP 4.18, HBA 6, HBD 4, PSA 139.62, QED 0.17
Compound (SMILES): C[C@@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)c1nncn1C
InChIKey: PDWLTRFPUGHJDL-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.38, ALogP 4.89, HBA 4, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3nc(N4CCOCC4)ncc3c2=O)C2(CCCC2)C1
InChIKey: MNYPZSMARSKDFC-BPNWFJGMSA-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 538.57, ALogP 2.14, HBA 9, HBD 1, PSA 113.68, QED 0.62
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCCN4CCC5)nc3c2F)c2ccccc2c1
InChIKey: ZXLXXBNGGWBUJO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 554.67, ALogP 5.03, HBA 8, HBD 2, PSA 86.64, QED 0.36
Compound (SMILES): O=C(N[C@@H](CO)C(F)F)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KDCPNFIBOSFYHT-PRXAMGSTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 438.4, ALogP 4.49, HBA 2, HBD 3, PSA 65.12, QED 0.5
Compound (SMILES): Cc1cc2c(N)ncnc2n1[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: GQDDFJJWCOHIKJ-SKRQURTPSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 2.37, HBA 8, HBD 4, PSA 136.1, QED 0.4
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2csc3ccccc23)CN1CCCc1noc2cc(F)ccc12
InChIKey: HDJYJCCQWSDIIV-RDJZCZTQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): O=C(N1CCC(C2CC2)C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: CVBDSHFUFXBVMB-UHFFFAOYSA-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 476.62, ALogP 3.76, HBA 5, HBD 1, PSA 78.67, QED 0.73
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ncccn3)nn12
InChIKey: ZGMVFNIXSMIMHE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.25, ALogP 0.36, HBA 7, HBD 1, PSA 88.83, QED 0.66
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccc(Cl)cc23)c1
InChIKey: UJVKVOVXYCSUCN-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 475.98, ALogP 5.27, HBA 7, HBD 2, PSA 84.83, QED 0.37
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c2)NC1=O
InChIKey: FOEHDMQTILPVSW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (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 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 526.6, ALogP 5.46, HBA 8, HBD 4, PSA 135.09, QED 0.27
Compound (SMILES): CC(Sc1nccn1C)c1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: FOTSSMOJLIJATO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.42, ALogP 5.08, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](c3ccccc3)C(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: NUBNKQXLHVBDSB-DVRVPOOOSA-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 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 591.7, ALogP 5.18, HBA 5, HBD 1, PSA 82.85, QED 0.39
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(C(=O)O)CC3)cc2F)N1CC(C)(C)F
InChIKey: DTGJEGJYSAEHKZ-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.58, ALogP 5.83, HBA 3, HBD 2, PSA 59.57, QED 0.46
Compound (SMILES): Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3cccc(C)c3)n2)cc1
InChIKey: OBKMQGATVZMUTQ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 1690.31 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.63, ALogP 6.53, HBA 7, HBD 0, PSA 62.46, QED 0.19
Compound (SMILES): CN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: QBMWKKIUXJSJQN-WMZOPIPTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 308.43, ALogP 2.5, HBA 4, HBD 1, PSA 41.05, QED 0.95
Compound (SMILES): Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NC[C@@H](O)C(F)(F)F
InChIKey: HMTZYEHOLZSQKH-RXMQYKEDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.08, ALogP 2.1, HBA 4, HBD 3, PSA 88.24, QED 0.54
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CCC(=O)N1CCN(CC2CC2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: XZEYLRNFGVPTTN-YGGPNUISSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin) assessed as chromogenic substrate hydrolysis using CS-31(02) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 621.1, ALogP 2.49, HBA 9, HBD 3, PSA 162.65, QED 0.26
Compound (SMILES): CCc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)OC)cc12
InChIKey: QTBQRPOPBSPEER-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 439.52, ALogP 4.17, HBA 7, HBD 2, PSA 92.67, QED 0.37
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCC2)C1
InChIKey: GKACINHWXHNIGE-QYWNIODHSA-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 495.64, ALogP 4.79, HBA 5, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)nc1
InChIKey: IYLHYROQZITIBB-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.25, ALogP 3.61, HBA 4, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccc(F)cc3)nn12
InChIKey: CFBHSXMSXUCFFJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 262.27, ALogP 1.71, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): CC(C)OC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCCC2
InChIKey: ZBOSATIONMYWFD-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.62, ALogP 6.54, HBA 4, HBD 2, PSA 50.36, QED 0.27
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)c(N3CCC4(CC3)CC4)n2)C1
InChIKey: FLQYZMILGDZGJU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 539.75, ALogP 5.03, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCN2c1ccc(C(=O)NO)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WCMRWJOERMNVPK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 insect cells using RHK-K(Ac)-AMC as substrate measured after 90 mins by fluorescence plate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 504.9, ALogP 6.21, HBA 4, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): O=C(CCc1cn[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MEWWWDPCRSZRSV-MFYLVTQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): O=C(CCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)cc1)NO
InChIKey: YMXMWIGWFRKZLN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.55, ALogP 5.61, HBA 5, HBD 4, PSA 115.92, QED 0.12
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
InChIKey: FRODMJXAOPBPTI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 405.46, ALogP 3.26, HBA 7, HBD 3, PSA 108.62, QED 0.14
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)CCc3ccncc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: NCGVSVVLKIHANQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 677.83, ALogP 6.02, HBA 7, HBD 3, PSA 129.73, QED 0.12
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(C4COCCO4)cc32)OC1
InChIKey: TUICWOOCJAYCCE-BEUBQONESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 453.54, ALogP 3.73, HBA 7, HBD 1, PSA 82.15, QED 0.76
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COCc2ccccc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: NZSLCVNVNYYJQQ-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 648.08, ALogP 4.79, HBA 6, HBD 3, PSA 122.83, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3ccccc3O)c2)cc1
InChIKey: YYAZQUMKVCGPBV-CMDGGOBGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 331.37, ALogP 4.35, HBA 3, HBD 3, PSA 69.56, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)NCc2ccccc2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: QLAFNCKRBCXUPW-UHFFFAOYSA-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 464.54, ALogP 3.42, HBA 5, HBD 2, PSA 87.46, QED 0.61
Compound (SMILES): Cn1cc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIKey: DUGCOOPFHNAQML-SANMLTNESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.53, ALogP 5.12, HBA 7, HBD 1, PSA 73.45, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: JLBXNZWWWRBRTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 472.51, ALogP 3.38, HBA 9, HBD 2, PSA 120.26, QED 0.28
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1C
InChIKey: NWSCVKNBKGDGOO-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 = 1447.4 nM (pChEMBL 5.840000152587891)
Descriptors: MW 335.39, ALogP 1.69, HBA 5, HBD 3, PSA 127.07, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3ncc(-c4cccc(F)c4)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c2)CC1
InChIKey: IBYHNCOWDYTTRQ-XWJWGENMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.63, ALogP 3.5, HBA 7, HBD 3, PSA 116.48, QED 0.39
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2o1
InChIKey: SOWQBAAJTAQXET-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.36, ALogP 6.06, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCc2ccccc21
InChIKey: HYJUNWNPIDRMNQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 29990 nM (pChEMBL 4.519999980926514)
Descriptors: MW 425.49, ALogP 4.7, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc3scnc23)c1
InChIKey: DBZCUCXAHXDNOI-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 395.51, ALogP 4.53, HBA 7, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: SWHYQCWHORJHNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 526.6, ALogP 4.73, HBA 9, HBD 2, PSA 120.26, QED 0.22
Compound (SMILES): CCc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: WZDNEXXHTHGWJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.64, ALogP 5.4, HBA 5, HBD 0, PSA 72.91, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2cccc(C(F)(F)F)c2)n3C(C)C)cc1
InChIKey: TWKHYHRUQFSMIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.62, ALogP 6.56, HBA 4, HBD 1, PSA 68.17, QED 0.27
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCN(C)C)CC2)n1
InChIKey: CWBUVSFBCHVOPH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 < 92 nM (pChEMBL 7.035999774932861)
Descriptors: MW 592.71, ALogP 7.45, HBA 7, HBD 0, PSA 59.31, QED 0.2
Compound (SMILES): O=C(NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N[C@H]1C[C@H](O)C1
InChIKey: DFSQJMKGNJTLFV-DSSIOYCFSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 4.57, HBA 2, HBD 4, PSA 77.15, QED 0.47
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: NBNNIAGURKGWAO-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.54, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)[C@@H](C)O)cc1OC
InChIKey: IJRALUQVBZGWTI-MKUYJVFGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 804.03, ALogP 6.25, HBA 11, HBD 4, PSA 195.66, QED 0.03
Compound (SMILES): O=C(NC1(CCO)CC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: RBIJAUSVUHLFCO-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 4.85, HBA 2, HBD 3, PSA 65.12, QED 0.49
Compound (SMILES): CN(CCCN)C(=O)c1ccc2cc(CCNc3ccnc4ccc(C#N)cc34)ccc2c1
InChIKey: FXPMUAXYMIDCCK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.55, ALogP 4.34, HBA 5, HBD 2, PSA 95.04, QED 0.43
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)COCC2
InChIKey: FFAWUISDFUSKAV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 440.61, ALogP 4.1, HBA 6, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(Cl)c4Cl)cc3F)n2)cc1
InChIKey: ZHHKHHWCPUMAHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.28, ALogP 6.48, HBA 6, HBD 2, PSA 86.52, QED 0.33
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1cccc(Cl)c1
InChIKey: FLBMMCQRIBVYLY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 158.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.79, ALogP 5.73, HBA 4, HBD 4, PSA 85.75, QED 0.16
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](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=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](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IXLVDOBKTIIMBE-WQLKSQOJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1860.26
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: SXVGJXZENXZDIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type EGFR (unknown origin)
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 664.19, ALogP 5.49, HBA 11, HBD 2, PSA 103.68, QED 0.22
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: NTXREXJUVGYYFW-RBJSKKJNSA-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 6.301000118255615)
Descriptors: MW 492.62, ALogP 3.31, HBA 6, HBD 1, PSA 87.9, QED 0.71
Compound (SMILES): CC(C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cccc(F)c1
InChIKey: VYVYPTYHDYYQTK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.52, ALogP 2.62, HBA 5, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: MORREBHTSWDEJQ-JVPBZIDWSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508.5, ALogP 2.34, HBA 6, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cccc(-c3cc(F)ccc3O)c2)cc1
InChIKey: QZYCWYJTPKJHJD-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 349.36, ALogP 4.49, HBA 3, HBD 3, PSA 69.56, QED 0.37
Compound (SMILES): COc1ccc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2c1
InChIKey: JUCJMPINNBUTGX-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.38, ALogP 4.72, HBA 5, HBD 2, PSA 73.06, QED 0.64
Compound (SMILES): COc1cc(F)cc([C@@H](CO)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIKey: UOGHACSDYDMUKP-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 477.5, ALogP 3.4, HBA 9, HBD 2, PSA 110.33, QED 0.42
Compound (SMILES): COP(=O)(OC)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1ccccc1Cl
InChIKey: IBWPKHCBQCTTDT-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 446.83, ALogP 5.31, HBA 8, HBD 2, PSA 97.98, QED 0.51
Compound (SMILES): O=C(NCC1(F)CCC1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: WGHLZAAKXDUMIS-AREMUKBSSA-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 468.57, ALogP 3.51, HBA 5, HBD 2, PSA 87.46, QED 0.7
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIKey: USTBPCWKZJLWHI-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 29.96 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.45, ALogP 1.7, HBA 5, HBD 2, PSA 87.2, QED 0.69
Compound (SMILES): O=C(NCc1ccc(NC(=O)C(F)(F)F)cc1C(F)(F)F)c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: ZTZOPJRATKZKNS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.44, ALogP 6.28, HBA 3, HBD 2, PSA 63.13, QED 0.28
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(NS(=O)(=O)CCO)ccn2)c1
InChIKey: VEEVUMLZIWCBRC-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.56, ALogP 2.05, HBA 9, HBD 3, PSA 139.1, QED 0.41
Compound (SMILES): Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(C2CCCC2)c1
InChIKey: GQIJVSVQZXCYFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.56, ALogP 5.33, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccc(Cl)cc2C(F)(F)F)n3C2CC2)cc1
InChIKey: XQHVEMHBDGILIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgamma in cytostim stimulated human PBMC cells assessed as increase in differentiation of TH17 cells by measuring IL-17 production preincubated with cytostim for 72 hrs by ELISA
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 575.05, ALogP 6.96, HBA 4, HBD 1, PSA 68.17, QED 0.25
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: CRYHKVIBKSUYBN-WGQQHEPDSA-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 436.47, ALogP 1.69, HBA 10, HBD 4, PSA 140.57, QED 0.36
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](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](C)C(=O)N2
InChIKey: APHPBWUTFHDTLW-UQNCHQIHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 > 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1865.23
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2
InChIKey: MVVPWRPAPFEBHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 371.44, ALogP 3.7, HBA 4, HBD 3, PSA 84.22, QED 0.61
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: MNBBNUQRZLQJKZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.04, ALogP 5.18, HBA 4, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): COc1cc([C@H]2c3ccncc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: YQHWCEGBVLAGAR-APWZRJJASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.4, ALogP 2.11, HBA 6, HBD 0, PSA 81.2, QED 0.78
Compound (SMILES): CN1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1=O
InChIKey: LRGHRMAKDYMLGF-BETUJISGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 420.44, ALogP 3.51, HBA 6, HBD 3, PSA 96.17, QED 0.7
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCC(=O)Nc3ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCC(F)(F)CC5)c4c3)cccc12
InChIKey: RLRZJZMIPHMQRA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 774.02, ALogP 9.56, HBA 6, HBD 3, PSA 109.46, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VTAOHESMQKWEHT-CRUUWIKHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1519.84
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: QTDHGBJLMBQHOW-BPJPHOPQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from wildtype BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 809.28, ALogP 3.65, HBA 12, HBD 3, PSA 203.28, QED 0.12
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)c(C(F)(F)F)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: AIWVUCXHATYZQS-SDHSZQHLSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 678.69, ALogP 2.54, HBA 8, HBD 3, PSA 162.42, QED 0.4
Compound (SMILES): O=C1NCCCC1NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FFBIVETWMCIKSX-FDTIFPJHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 441.45, ALogP 4.14, HBA 2, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): O=C(Cc1nn(CC(=O)N2CCOCC2)c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: HFSKGHXCRQGOCU-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 calcium flux
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.88, ALogP 2.99, HBA 7, HBD 1, PSA 102.76, QED 0.53
Compound (SMILES): CNc1ccc2ccc(OCc3cc(-n4cc(Cl)c5c(N)ncnc54)cnc3N)cc2n1
InChIKey: CIRIFJLILVLIAR-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 446.9, ALogP 3.8, HBA 9, HBD 3, PSA 129.79, QED 0.37
Compound (SMILES): O=C(Nc1ccc(CN2CC[C@@H](O)C2)cn1)c1cccc(-c2ccccc2)c1Cl
InChIKey: BUHKYPMMTWXQDC-GOSISDBHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 372.56 nM (pChEMBL 6.429999828338623)
Descriptors: MW 407.9, ALogP 4.22, HBA 4, HBD 2, PSA 65.46, QED 0.66
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)[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: PVVLKBSYHAGXBD-PFHMOJLXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 < 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1967.37
Compound (SMILES): Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: PVBXRSNIUUJOGQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.43, ALogP 5.36, HBA 3, HBD 2, PSA 60.05, QED 0.32
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: IUSJHNZYUARQLO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 515.51, ALogP 3.66, HBA 6, HBD 0, PSA 63.49, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(Cl)cc3o2)N1
InChIKey: PITRWFOGIYLGLH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 537.36, ALogP 5.25, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): CCc1ccc(N(CC2CC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: KLRASLIFQPCBTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.6, ALogP 4.61, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CC(C)(C)S(=N)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
InChIKey: RJDHVKUFVNDUFT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 549.72, ALogP 3.65, HBA 8, HBD 4, PSA 152.55, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-AEFFLSMTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 23995 nM (pChEMBL 4.619999885559082)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88