lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
InChIKey: MJBBAPZIEJXALN-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.52, ALogP 4.33, HBA 7, HBD 1, PSA 94.82, QED 0.43
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(F)F)c3)s2)cc1OC
InChIKey: JWASGQHJVWHEGW-CDZUIXILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 762.66, ALogP 8.02, HBA 9, HBD 0, PSA 104.48, QED 0.08
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3cccnc3)c2c1
InChIKey: OBRORWXZILFBPG-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.43, ALogP 2.57, HBA 4, HBD 4, PSA 98.18, QED 0.31
Compound (SMILES): COC[C@H](C)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ZOMGBFDQYVJIIB-JDFRZJQESA-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 432.44, ALogP 5.26, HBA 3, HBD 2, PSA 63.35, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1
InChIKey: OHBNKJGGSSRVEX-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 463.58, ALogP 5.06, HBA 4, HBD 2, PSA 77.12, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=O)[C@@H]1C/C=C\C[C@H](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)O
InChIKey: FYFGKVJFDZFKIC-GQNQLFIUSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 850.03, ALogP -2.06, HBA 11, HBD 12, PSA 340.36, QED 0.03
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cccc(C4OCCO4)c3)cc2=O)CC1)c1ccccc1
InChIKey: AKNJULZZXUWEME-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 503.6, ALogP 3.5, HBA 7, HBD 1, PSA 93.89, QED 0.53
Compound (SMILES): CN(C)CCNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: JTIBHAVABRKIMJ-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 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 525.72, ALogP 4.4, HBA 7, HBD 2, PSA 94.64, QED 0.5
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NCCO)cc2N2CCC3(CC2)CC3)c1
InChIKey: XMFUMHHYPPMJEV-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 500.67, ALogP 3.8, HBA 6, HBD 4, PSA 110.77, QED 0.44
Compound (SMILES): C=C1/C=C/CCCC(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)CSC1
InChIKey: LHTNEMOGIOFHEV-UUNQSGQRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 648.87, ALogP 1.54, HBA 7, HBD 5, PSA 179.8, QED 0.28
Compound (SMILES): O=C(Nc1cccc(OCCC(F)F)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: MKIJUSLONWOFHN-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.59, ALogP 3.48, HBA 7, HBD 3, PSA 120.86, QED 0.41
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(CN(C)C)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: UFECLNBFAPXMMT-HSZRJFAPSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.64, ALogP 4.12, HBA 5, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1cn(C)c2ccc(C(=O)OC)cc12
InChIKey: RVGGPGCBYNYCBC-DEOSSOPVSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 503.6, ALogP 4.41, HBA 6, HBD 1, PSA 89.87, QED 0.36
Compound (SMILES): CC(C)(O)CNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: GQRJRCWFCNFCJA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.7, ALogP 4.61, HBA 7, HBD 3, PSA 111.63, QED 0.46
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1
InChIKey: DEIFYFMWJVRUHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 515.6, ALogP 3.6, HBA 9, HBD 1, PSA 103.27, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: XZHROMACDCQYFI-UGMMWQEMSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 865.39, ALogP 5.21, HBA 12, HBD 3, PSA 203.28, QED 0.09
Compound (SMILES): COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C(=O)c3ccccc3)cc1)OCO2
InChIKey: BPHYLGLRQPHZIG-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to CM5 sensor chip immobilized recombinant full-length TRBP (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 419.43, ALogP 4.15, HBA 6, HBD 0, PSA 74.3, QED 0.58
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCCC[C@H]1CO
InChIKey: YJMMXPUNRDSCAP-BXWFABGCSA-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 5.12, HBA 2, HBD 2, PSA 56.33, QED 0.59
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
InChIKey: LGWDVWIZDPGCFG-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 = 1 nM (pChEMBL 9)
Descriptors: MW 349.44, ALogP 2.36, HBA 5, HBD 0, PSA 73.12, QED 0.85
Compound (SMILES): CC[S@](=N)(=O)c1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: GWXXNOCVCAJYOK-QNGWXLTQSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 532.66, ALogP 5.08, HBA 7, HBD 2, PSA 102.28, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(C(O)c3ccccc3)c(C)c2c1
InChIKey: WYSJRBNZOUNUBJ-UHFFFAOYSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Binding affinity to MLKL N-terminal executioner domain (2 to 154 residues)(unknown origin) assessed as dissociation constant by TROSY-HSQC NMR titration analysis
Measurement: Kd = 933000 nM (pChEMBL 3.0299999713897705)
Descriptors: MW 251.33, ALogP 3.87, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: RSBRQRLAIMVFQM-TWSMVNEUSA-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 438.46, ALogP 2.59, HBA 9, HBD 3, PSA 120.34, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)c2)CCO1
InChIKey: QHVADXDLNLWWSV-HXUWFJFHSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 528.68, ALogP 3.28, HBA 7, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)OC/C=C/COc2cccc(c2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: RHIBTMMMWWTHTQ-XKAFMRQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1618.96
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CC5CNCCC5=O)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: UZDLQHVLKQFGBK-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 539.56, ALogP 3.23, HBA 7, HBD 1, PSA 89.35, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NXTOLHOIPKRWAL-ADYGTLSWSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2271.72
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-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 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN1CCN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CC1
InChIKey: SZDWINPQEICTJT-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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.66, ALogP 3.04, HBA 8, HBD 3, PSA 96.86, QED 0.54
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCOC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: NRXOCEBOSNKFKI-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 498.51, ALogP 4.01, HBA 6, HBD 0, PSA 69.48, QED 0.53
Compound (SMILES): O=C(CCc1c(-c2ccc(OC(F)F)cc2)[nH]c2c(F)cc(F)cc12)N[C@H]1CCNC1=O
InChIKey: DEAZMFKHTBYOFZ-KRWDZBQOSA-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 449.4, ALogP 3.65, HBA 3, HBD 3, PSA 83.22, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(-n6ccnc6)ccc5o4)n3)cc1)CC2
InChIKey: POILDAQOHMNGEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 3341 nM (pChEMBL 5.480000019073486)
Descriptors: MW 754.8, ALogP 5.51, HBA 14, HBD 1, PSA 160.89, QED 0.17
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2CC(F)(F)[C@@H](C)[C@H](c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: DNKBZUWGRJYQDV-PCKNYGHKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.39, ALogP 4.82, HBA 3, HBD 0, PSA 39.19, QED 0.71
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: HFENDYQCVYETLP-JIYROHSKSA-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 535.73, ALogP 4.81, HBA 5, HBD 1, PSA 82.85, QED 0.55
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@H]1C[C@@H](CF)NC1=O
InChIKey: MDYJMFFDXNPLQD-KSSFIOAISA-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 433.41, ALogP 3.53, HBA 2, HBD 3, PSA 73.99, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncnc3c2OC(C)(C)C(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: FLEVLHIWYWHFRF-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 540.63, ALogP 5.77, HBA 8, HBD 4, PSA 135.09, QED 0.25
Compound (SMILES): O=C(C(O)c1cccc2c1OCC2)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: DFMWEGIJOCDVOJ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.52, ALogP 0.66, HBA 8, HBD 1, PSA 118.5, QED 0.63
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RKPMWTPTHJZGRE-SARDKLJWSA-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 measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 1536.79
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(OC2CC2)c1
InChIKey: UPPMUKOZKWUEPN-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.63, ALogP 2.15, HBA 7, HBD 1, PSA 97.41, QED 0.53
Compound (SMILES): CCCCC#Cc1ccc(NCC2CCOC2)c(C(N)=O)c1
InChIKey: UAKROLWYZPIYMB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 300.4, ALogP 2.78, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OCCO4
InChIKey: NUSDEFZRADTJAG-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 394.43, ALogP 1.44, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): CC(C)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
InChIKey: KVAJYVAIRNRCNZ-XAWUTYGVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.61, ALogP 2.43, HBA 5, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
InChIKey: ZTTISVFGROJHJZ-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 574.65, ALogP 3.56, HBA 8, HBD 3, PSA 138.66, QED 0.44
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: VXBGZMYAZXUHNH-CEMLEFRQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.64, ALogP 7.13, HBA 4, HBD 2, PSA 98.45, QED 0.18
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(F)cc(F)cc3s2)CC1
InChIKey: XJNQDPMVANSSHZ-WAAGHKOSSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.9, ALogP 4.32, HBA 8, HBD 2, PSA 111.61, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4c3OC(C)(C)C(=O)N4)c(C)c2)cc1
InChIKey: MVNWGIDWOQYDJB-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 554.66, ALogP 6.07, HBA 8, HBD 4, PSA 135.09, QED 0.23
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(-c4ccn[nH]4)cc3C(F)(F)F)C2=O)c1
InChIKey: XBBQBDRXIOVNNX-CQSZACIVSA-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 466.47, ALogP 4.73, HBA 5, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccc(O)c(O)c2)c1
InChIKey: BZEIXAJBCDPKOA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 675.63, ALogP 7.06, HBA 7, HBD 5, PSA 136.99, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c(F)cccc1F
InChIKey: BPEUTPBFTONGJT-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 352.32, ALogP 1.34, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
InChIKey: WDQKQCWRQIVDBA-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 579.67, ALogP 3.26, HBA 6, HBD 3, PSA 109.46, QED 0.37
Compound (SMILES): CC(C)CN(C1CCc2ccc(F)cc21)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: LFZJXQXGNDOJHH-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 501.62, ALogP 4.92, HBA 5, HBD 0, PSA 72.91, QED 0.56
Compound (SMILES): CNc1cc(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1
InChIKey: GYWOVBUGFWWSJR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.64, ALogP 3.39, HBA 7, HBD 2, PSA 76.63, QED 0.63
Compound (SMILES): O=C(/C=C/c1cnc(-c2ccc(N3CCOCC3)cc2)s1)NO
InChIKey: SJVDHEBYODYANO-AATRIKPKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.4, ALogP 2.17, HBA 6, HBD 2, PSA 74.69, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1
InChIKey: ZRJUZVAOHUELSK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.45, ALogP 4.53, HBA 6, HBD 1, PSA 64.6, QED 0.54
Compound (SMILES): COc1ccc(C(C)Sc2nncn2C)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: FNSBJHWCYCCWGT-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: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 419.51, ALogP 4.48, HBA 7, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CCOCC6=O)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: PPUIQGCETNFXMO-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 547.58, ALogP 3.29, HBA 11, HBD 1, PSA 139.1, QED 0.33
Compound (SMILES): COc1cc(F)cc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccc(F)cc3)[nH]c12
InChIKey: FXENNTAEOGGJLZ-IERDGZPVSA-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 429.42, ALogP 2.03, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: QYPKJMIEGOIFBD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 552.42, ALogP 4.11, HBA 7, HBD 6, PSA 181.97, QED 0.18
Compound (SMILES): Cn1cc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCOC[C@H]4c4ccc(F)cc4)CC34CCCC4)cn2)cn1
InChIKey: RXDYLIKWKRNNFA-ABYGYWHVSA-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 550.64, ALogP 2.97, HBA 8, HBD 1, PSA 105.72, QED 0.54
Compound (SMILES): CNC(=O)COc1cccc2nc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)ccc12
InChIKey: OTCUYAHDTZYBSX-HNNXBMFYSA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.56, ALogP 3.59, HBA 8, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccc(C#N)c1
InChIKey: VAGHGRDORYEWQN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 4.33, HBA 6, HBD 1, PSA 108.21, QED 0.45
Compound (SMILES): CCCC(CCC)COc1cc(F)cc(C(O)CCN)c1
InChIKey: BLOWDQMWLLKIPK-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 297.41, ALogP 3.8, HBA 3, HBD 2, PSA 55.48, QED 0.69
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GRZJUDKEIASPAM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 956.2, ALogP 6.84, HBA 11, HBD 3, PSA 173.69, QED 0.06
Compound (SMILES): CC(C)Oc1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIKey: DFTYZYMTQXDXLK-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 476.58, ALogP 3.01, HBA 6, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): COc1cnc(C#N)c(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c1
InChIKey: GDAACIHOBUCGGJ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.51, ALogP 3.64, HBA 7, HBD 2, PSA 104.44, QED 0.44
Compound (SMILES): NCC1OCCCc2ccsc21
InChIKey: ZBDVLCXKJJAMFQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 183.28, ALogP 1.71, HBA 3, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2[nH]ccc2c1
InChIKey: NHUBZKOKSPABBB-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.46, ALogP 4.19, HBA 3, HBD 2, PSA 79.03, QED 0.61
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1ccc(NC2(CO)CC2)nc1N1CCC2(CC1)CC2
InChIKey: TVJAZQYULVDSTA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.65, ALogP 3.09, HBA 7, HBD 4, PSA 123.66, QED 0.41
Compound (SMILES): CCc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O
InChIKey: DBIJUSHPPNXUIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 477.48, ALogP 4.47, HBA 6, HBD 1, PSA 86.35, QED 0.52
Compound (SMILES): O=C(NCCc1cc(Cl)cc(Cl)c1)Nc1ccc(Cl)cc1
InChIKey: FUGCTTMCEVURLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.64, ALogP 5.01, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCn1cc(-c2ccc3c(=O)[nH]nc(CN)c3c2)cn1
InChIKey: CZSWWKCRBNLVKS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 269.31, ALogP 1.27, HBA 5, HBD 2, PSA 89.59, QED 0.75
Compound (SMILES): COc1cc(-c2nc(N)nc(-c3ccccc3)c2C#N)cc(OC)c1OC
InChIKey: UZINKADFUHQKSE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 362.39, ALogP 3.29, HBA 7, HBD 1, PSA 103.28, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(NCCCc2ccc(Cl)cc2)ccn1
InChIKey: GAVMRBNFCFZVLI-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 314.74, ALogP 4.8, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): CC1=C(C(=O)Nc2ccc(CN)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: BMAFYGQFZUPJGB-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 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 486.96, ALogP 4.97, HBA 7, HBD 4, PSA 117.57, QED 0.32
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)NCC(C)(C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: UZXGWGALFVXPSR-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 517.63, ALogP 5, HBA 6, HBD 2, PSA 104.94, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AZOGSYWIPRKHQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type EGFR (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 650.17, ALogP 5.48, HBA 10, HBD 3, PSA 114.54, QED 0.2
Compound (SMILES): CCOc1ccc(-c2nnc(C34CC(NC(=O)c5ccnc6cccnc56)(C3)C4)n2-c2ccncc2)nc1
InChIKey: FKNNNQBBGAPVML-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 504.55, ALogP 3.67, HBA 9, HBD 1, PSA 120.6, QED 0.36
Compound (SMILES): CCc1nc2cc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)ccc2[nH]1
InChIKey: MEWZSQWVVCBYTM-CXEBNRJLSA-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 492.52, ALogP 2.53, HBA 10, HBD 3, PSA 141.92, QED 0.33
Compound (SMILES): CN1CC2CN(c3cccc(C(O)c4cc5c(cn4)CN(S(=O)(=O)c4ccc(-c6ncco6)cc4)C5)c3)CC2C1
InChIKey: XPJAJFWXBTWEGS-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 = 1 nM (pChEMBL 9)
Descriptors: MW 557.68, ALogP 3.52, HBA 8, HBD 1, PSA 103.01, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c(F)cccc1Cl
InChIKey: BVUAKBKLRWZWJO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 368.77, ALogP 1.86, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: YGFLQRBHSRGIMC-OWOJBTEDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 384.36, ALogP 5.06, HBA 3, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cccs1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: JVJVMBPVPXNEDR-BOSXTWCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.48, ALogP 3.33, HBA 7, HBD 0, PSA 57.23, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2cc(C#N)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: SMSPXXCYURNISI-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 501.91, ALogP 4.91, HBA 8, HBD 3, PSA 128.23, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)cc1
InChIKey: OSFVQHHLZZEAPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.64, ALogP 4.31, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12
InChIKey: SZVMOZJGMYSNMJ-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.87, ALogP 4.39, HBA 7, HBD 2, PSA 109.51, QED 0.28
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: RJPDDGYMLOBYHK-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.6, ALogP 4.36, HBA 9, HBD 1, PSA 101.3, QED 0.42
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1C2CCC1COC2
InChIKey: JQJVVWXJBZMBCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 300.37, ALogP 1.63, HBA 7, HBD 1, PSA 68.1, QED 0.93
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cnccc3o2)N1
InChIKey: SQDBRVJLCGATJN-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 490.96, ALogP 3.62, HBA 9, HBD 3, PSA 122.26, QED 0.39
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3ccccn3)ncc2=O)C(C)(C)C1
InChIKey: SGTNKBWTSZHULO-ACVCQEAVSA-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 466.63, ALogP 3.9, HBA 6, HBD 1, PSA 88.32, QED 0.7
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc([C@@H](C)N4CC(O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: DXSMZPPTOPEMJO-HZPDHXFCSA-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 499.54, ALogP 4.08, HBA 6, HBD 1, PSA 74.49, QED 0.55
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc3c(cnn3Cc3ccccc3)c2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: NVVUEALHSRUMPQ-YCIOTGQKSA-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 581.72, ALogP 3.41, HBA 8, HBD 2, PSA 108.52, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: KJBLJLIDRXSYLK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 384.41, ALogP 3.97, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2O)n2nc(C(F)(F)F)c(C3CCCCC3)c2[nH]1
InChIKey: HDWBWAXOEDXOSV-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.37, ALogP 4.46, HBA 4, HBD 2, PSA 70.39, QED 0.69
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCC(F)(F)C3)nc2N2CCC3(CC2)CC3)c1
InChIKey: WFMJFPICQRAZGZ-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 547.67, ALogP 4.64, HBA 6, HBD 2, PSA 94.64, QED 0.55