lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5[C@H]6CC[C@H]5CC(F)C6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MZBOMVIGQJTGCP-MCEYFSPLSA-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 587.59, ALogP 5.44, HBA 6, HBD 0, PSA 63.49, QED 0.36
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)C=CN(S(C)(=O)=O)C2
InChIKey: IOUCQMNWFBNCEZ-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 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 479.55, ALogP 3.37, HBA 7, HBD 1, PSA 87.66, QED 0.68
Compound (SMILES): CN(C)c1cnc2ccc(-c3ccnc(Nc4ccc(N5CCNCC5)cn4)n3)cc2n1
InChIKey: ULIBSXYAHOPRON-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 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.52, ALogP 2.7, HBA 9, HBD 2, PSA 94.99, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)n1ncc2c1CCC(Br)C2=O
InChIKey: CUDVAMAKIOHISR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 315.17, ALogP 2.56, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): Cc1cc(-c2cncc(C(F)(F)F)n2)ccc1NC(=O)C(C)(C)c1ccnc(NS(C)(=O)=O)n1
InChIKey: ROTDBALRMVSMDZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.5, ALogP 3.55, HBA 7, HBD 2, PSA 126.83, QED 0.54
Compound (SMILES): CC(C)(C)c1sc2ncnc(Oc3ccccc3OC(F)(F)F)c2c1-c1ccc(F)cc1
InChIKey: HFFVMFLTTADAFR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 462.47, ALogP 7.49, HBA 5, HBD 0, PSA 44.24, QED 0.29
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCc2ccccc2)o1
InChIKey: PKYVCRLAJNNEBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.38, ALogP 2.58, HBA 7, HBD 1, PSA 99.83, QED 0.61
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4c(C)ccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NKYKGLSIRFBRPG-RYODPJSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 11.24 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.53, ALogP 3.1, HBA 7, HBD 1, PSA 80.59, QED 0.44
Compound (SMILES): O=C(Nc1nncs1)C1=C(c2cnccn2)NC(Nc2nc3ccccc3o2)=NC1c1ccccc1Cl
InChIKey: FIYFTDPQVPOORO-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 529.97, ALogP 4.29, HBA 11, HBD 3, PSA 143.11, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.O=CO
InChIKey: GLPFIPOYESTFJR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.62, ALogP 4.12, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): CCCCC#Cc1ccc(NCCCO)c(C(N)=O)c1
InChIKey: LKXSAKUTEXYLSF-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 = 2769 nM (pChEMBL 5.559999942779541)
Descriptors: MW 274.36, ALogP 2.12, HBA 3, HBD 3, PSA 75.35, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
InChIKey: QJCNQLPVMZYAPK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.36, ALogP 3.86, HBA 4, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): Cc1cc2nc(-c3nonc3N)n(CC(=O)Nc3cccc4ccccc34)c2cc1C
InChIKey: UQSIBXDEXJAPIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 412.45, ALogP 4.08, HBA 7, HBD 2, PSA 111.86, QED 0.46
Compound (SMILES): CN1CC(OC(C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)c2ccccc2)C1
InChIKey: LCZQLDNCIUZWGO-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 511.6, ALogP 1.67, HBA 7, HBD 0, PSA 88.62, QED 0.55
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(N)C6)ccc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: WEEBCOREBZDJSB-WGNJMZQMSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK-Blue hTLR7 cells assessed as inhibition of TLR7 by cell based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.62, ALogP 2.59, HBA 8, HBD 1, PSA 90.88, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3ccc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: DWFLWZLSCXJHEM-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 612.02, ALogP 6.11, HBA 9, HBD 4, PSA 154.63, QED 0.18
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(F)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: ILNGMPHJYGRKBF-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 538.9, ALogP 4.88, HBA 8, HBD 4, PSA 141.74, QED 0.28
Compound (SMILES): CC(C)(O)CNc1cnc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: FLXWZWUHLSAATN-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 542.71, ALogP 3.47, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)c(OC)c1OC
InChIKey: XFAXOUKCNXSBLM-DHZHZOJOSA-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 411.48, ALogP 4.07, HBA 7, HBD 2, PSA 95.7, QED 0.45
Compound (SMILES): Fc1cc(-c2cnc3c(c2)[nH]c2ncccc23)ccn1
InChIKey: ADKKJWNYETZRMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(/C=C/c2ccc(C(=O)NO)cc2)ccn1
InChIKey: HDJNDIGSGAGDJJ-VOTSOKGWSA-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 346.39, ALogP 4.05, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@@H](C)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: GOEZAHXJCPHTIL-FNZWTVRRSA-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 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 503.6, ALogP 4.61, HBA 6, HBD 2, PSA 104.94, QED 0.31
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1cccc(C(F)(F)F)n1
InChIKey: FVRXWWPAOBAXRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.52, ALogP 4.19, HBA 4, HBD 0, PSA 39.68, QED 0.64
Compound (SMILES): Cn1c(Br)c(C#N)c2c(N)ncnc21
InChIKey: IUMDMPJAQOGMFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 252.07, ALogP 1.18, HBA 5, HBD 1, PSA 80.52, QED 0.76
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CN2)c1O
InChIKey: RBXWTIUJXQLTFC-XZWHSSHBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 9.41 nM (pChEMBL 8.029999732971191)
Descriptors: MW 665.28, ALogP 4.93, HBA 7, HBD 4, PSA 112.16, QED 0.15
Compound (SMILES): CSCC[C@H](NCc1ccc(OCc2cccc(-c3ccccc3)c2C)c([N+](=O)[O-])c1)C(=O)O
InChIKey: MRSZQJQQSFHPFV-QHCPKHFHSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 480.59, ALogP 5.45, HBA 6, HBD 2, PSA 101.7, QED 0.26
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NC2(CO)CC2)nc1N1CCC2(CC1)CC2
InChIKey: MHNHVAVTHUVSNY-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 524.69, ALogP 4.37, HBA 7, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MLBCHEDNBPWLJI-BNMXETRVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1458.7
Compound (SMILES): O=C(Nc1ccnc(N2CCC(F)(F)CC2)n1)c1ccc(S(=O)(=O)NCCO)cc1N1CCC2(CC1)CC2
InChIKey: YZESFWMXGWCYIW-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 550.63, ALogP 2.62, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)[nH]n1
InChIKey: QUMSQNWNSSISFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 102.14 nM (pChEMBL 6.989999771118164)
Descriptors: MW 544.66, ALogP 4.04, HBA 10, HBD 4, PSA 137.91, QED 0.26
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1cccc(F)c1)CC2=O
InChIKey: WREOHUPBIMSFBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 342.37, ALogP 4.58, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c(F)cc(F)c(F)c1F)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WGGGBDZCHUIORK-RMIXPHLWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of PAR-1 in human platelet-rich plasma assessed as induction of platelet aggregation by turbidimetric method
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 916.98, ALogP -2.76, HBA 11, HBD 12, PSA 360.14, QED 0.01
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NCCN(C)C)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CCAIGJJHLPYVQD-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 561.99, ALogP 4.47, HBA 5, HBD 3, PSA 103.43, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(-c2nc3ccccc3n2Cc2coc(C)n2)cn1
InChIKey: HHLWWUYJIBLPKT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.45, ALogP 4.29, HBA 6, HBD 0, PSA 59.98, QED 0.51
Compound (SMILES): CCc1cc(OC)cc2c(/C=N/NC(=N)NCCc3ccc(C#N)cc3)c[nH]c12
InChIKey: RTTUIIYPZFKIHD-MZJWZYIUSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 388.48, ALogP 3.3, HBA 4, HBD 4, PSA 109.08, QED 0.28
Compound (SMILES): CCOC(=O)CCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: WVZYAHUNVJPRKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.56, ALogP 2.96, HBA 7, HBD 0, PSA 75.21, QED 0.48
Compound (SMILES): C[C@H](Cc1nocc1C(F)(F)F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: WHRZYUGQHQNGMZ-PBHICJAKSA-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 569.48, ALogP 6.4, HBA 4, HBD 0, PSA 66.65, QED 0.33
Compound (SMILES): COC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: KARWHYQZOINCMG-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.9, ALogP 3.31, HBA 8, HBD 1, PSA 107.95, QED 0.42
Compound (SMILES): CCC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(N2CC(CN3CCC([C@@](CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4NC(=O)OC)CC3)(OC)C2)cc1
InChIKey: STSQDMRLPJISBS-SZDLQPMWSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 795.03, ALogP 4.3, HBA 9, HBD 1, PSA 114.97, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)c3ccccc3)nc(Nc3cccc(S(N)(=O)=O)c3)c2C#N)cc1
InChIKey: RUFDDQALFVGVFO-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.62, ALogP 4.69, HBA 8, HBD 2, PSA 138.83, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GIOUXCACRNQLEW-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 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.92, ALogP 5.51, HBA 6, HBD 3, PSA 91.55, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc(NC3CCNCC3)c3cccn3n2)cc1
InChIKey: SNLJCHASPXRHNQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.61, ALogP 4.02, HBA 8, HBD 4, PSA 109.37, QED 0.24
Compound (SMILES): CN1CCN(C2CCN(c3cc(Cl)c(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIKey: NGCUFPTULYPMMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 622.97, ALogP 6.39, HBA 8, HBD 2, PSA 76.63, QED 0.29
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: UKAZSLMSGRZFFC-KPSZGOFPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 506.89, ALogP 5.85, HBA 5, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-BHIYHBOVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(\N)SC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SECTUDNUKAUWDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.09, ALogP 3.76, HBA 4, HBD 1, PSA 103.72, QED 0.47
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2)c1cccc(N2CCC(F)(F)CC2)n1
InChIKey: FNLCXWRQGGBQAZ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 549.64, ALogP 3.68, HBA 7, HBD 3, PSA 114.87, QED 0.46
Compound (SMILES): CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1
InChIKey: QZFNTDYKERMDQJ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.39, ALogP 2.69, HBA 8, HBD 4, PSA 140.4, QED 0.39
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCN(C)CC1)c1ccccc1
InChIKey: IBHQWHKVWRYMBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.63, ALogP 3.71, HBA 4, HBD 0, PSA 30.03, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CC(F)(F)C2)c1
InChIKey: ZOXZGOXUNFIEET-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 534.63, ALogP 4.27, HBA 6, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(NCc3ccccn3)c3ccccc3n2)cc1
InChIKey: YKLLRXVECNCYJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC7(CCC7)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: IGDRHBIDGCBVOZ-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 543.64, ALogP 4.92, HBA 10, HBD 1, PSA 112.8, QED 0.32
Compound (SMILES): O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: UWMKZOSESQVNAA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccn[nH]1
InChIKey: OQFHLVBPZNQNHG-VMPITWQZSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 334.34, ALogP 3.74, HBA 4, HBD 2, PSA 100.92, QED 0.42
Compound (SMILES): CNc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: RVVVRZATRQMMGZ-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 448.47, ALogP 4.28, HBA 7, HBD 1, PSA 75.94, QED 0.59
Compound (SMILES): O=C(C(O)c1cccc(N2CC3CNCC(C2)C3(F)F)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: PRLDXEWIIYEAGA-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 602.66, ALogP 1.63, HBA 8, HBD 2, PSA 111.65, QED 0.5
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(CCN(C)C)c3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)[nH]n1
InChIKey: OYQGBGQHUJGFFK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 28.11 nM (pChEMBL 7.550000190734863)
Descriptors: MW 578.73, ALogP 5.73, HBA 9, HBD 4, PSA 128.68, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)cc1
InChIKey: YTNXWWYNXWSBMK-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.39, ALogP 4.35, HBA 3, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NC3COC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: PWWXNZUCHIXMRU-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 576.74, ALogP 3.07, HBA 7, HBD 3, PSA 133.91, QED 0.44
Compound (SMILES): Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NC[C@H](O)C(F)(F)F
InChIKey: HMTZYEHOLZSQKH-YFKPBYRVSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.08, ALogP 2.1, HBA 4, HBD 3, PSA 88.24, QED 0.54
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIKey: UENVVEZSVBSHPN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): COc1cc2nc3c(C(=O)NCCN4CCCC4)cccn3c(=O)c2cc1OC
InChIKey: MIKZQMWNBSDPDJ-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 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.45, ALogP 1.69, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccc(Cl)cc2)nc1OCCO
InChIKey: NDYDRMHLPAPLNY-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 38130 nM (pChEMBL 4.420000076293945)
Descriptors: MW 387.82, ALogP 3.55, HBA 7, HBD 2, PSA 99.72, QED 0.64
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: YUOCQOBXCRTCOS-AREMUKBSSA-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 578, ALogP 5.38, HBA 8, HBD 3, PSA 126.94, QED 0.18
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIKey: PXCDKWAUSFFTCC-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 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): COc1cccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: ZQRHAQLIKZVDJV-WQFMGJDKSA-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 369.43, ALogP 1.33, HBA 8, HBD 3, PSA 119.31, QED 0.62
Compound (SMILES): O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(S(=O)(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: UJLHNYPXKZJKLV-MTJYQENUSA-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 846.73, ALogP 6.81, HBA 10, HBD 1, PSA 147.41, QED 0.07
Compound (SMILES): O=C(NCc1cocn1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: ZBMSSDJMQJGNNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 543.39, ALogP 4.65, HBA 7, HBD 3, PSA 142.87, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3CCN[C@@H]4C[C@H]34)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: UCBVFFMOJIYQFE-BIYCFNCWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cn1ccc2ccc(-c3cc(NC(c4cccnc4)c4ccc(=O)[nH]c4)cc4nccnc34)cc21
InChIKey: MKBWCVPATVDDQB-UHFFFAOYSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.53, ALogP 5.07, HBA 6, HBD 2, PSA 88.49, QED 0.38
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Cl)c1)c1cnc(Cl)s1
InChIKey: YEHPORMCSRDVNM-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 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 306.15, ALogP 3.84, HBA 4, HBD 2, PSA 57.51, QED 0.38
Compound (SMILES): NC(=O)c1ccc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIKey: CZEJGJZYTMLTMI-JGZJWPJOSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 470.95, ALogP 3.14, HBA 9, HBD 3, PSA 154.7, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CS(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: YCLIFNGAAAUXCR-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.44, ALogP 4.12, HBA 5, HBD 1, PSA 98.54, QED 0.45
Compound (SMILES): Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIKey: HVBNNNFJPKGPQA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 445.91, ALogP 4.34, HBA 8, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): O=C(N1CCC(C(F)F)C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: GQLZYSUJPMQXSW-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 486.56, ALogP 3.61, HBA 5, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PAAGVINOSUIAQC-VRLWAYGVSA-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 = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: YHVZAMBTNKGBGN-MRFFXTKBSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 576.4, ALogP 4.25, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC(O)(CO)CC1
InChIKey: GRPAUPGOYHXZCW-WKILWMFISA-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 458.48, ALogP 4.09, HBA 3, HBD 3, PSA 76.56, QED 0.55
Compound (SMILES): NCCOCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIKey: XTAYRTOFKVNHSI-WWVMWJLHSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Binding affinity to human CCL2 assessed as dissociation constant incubated for 3 mins by surface plasmon resonance analysis
Measurement: Kd = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1209.95
Compound (SMILES): Cc1c(C(=O)NCCCc2cccc(/N=N/c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: RVDXISNWBGIAEN-JEIPZWNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 509.65, ALogP 6.8, HBA 6, HBD 2, PSA 91.87, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc3ccoc23)c(N2CCC3(CC2)CC3)c1
InChIKey: IBKUVZDYODEQPK-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.52, ALogP 4.47, HBA 5, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: GHCPNXBCZRTSCL-GOSISDBHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 492.58, ALogP 1.82, HBA 9, HBD 3, PSA 116.13, QED 0.48
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccc(F)cc1
InChIKey: UXFPTCCHRNEMRR-JTSJOTPCSA-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 545.66, ALogP 3.81, HBA 6, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: YVJALPMAXFAUEB-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1012.31
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SJPRZPOIXMISSI-PDXWSVEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 774.15, ALogP 4, HBA 7, HBD 5, PSA 174.17, QED 0.16
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c2cc1F
InChIKey: DMPPODCXXBGWET-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.49, ALogP 5.61, HBA 5, HBD 3, PSA 88.17, QED 0.32
Compound (SMILES): O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1
InChIKey: BYGXXTSBJDGVES-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.65, ALogP 1.99, HBA 4, HBD 2, PSA 89.27, QED 0.75
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCCN)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: KWYXCDYOHLHLLG-FKBYEOEOSA-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 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 585.02, ALogP 3.32, HBA 6, HBD 4, PSA 139.62, QED 0.28
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(Cl)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: ZMLSQICBMNOFHL-UZLBHIALSA-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 415.85, ALogP 2.54, HBA 3, HBD 4, PSA 94.22, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: YVNVDGKPFNPCSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured by ELISA
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 540.09, ALogP 4.38, HBA 9, HBD 2, PSA 85.86, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(Cl)cc4)CC2)OCC3)cc1
InChIKey: XWWONSUPBIMMRY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-25-hydroxycholesterol from His-Flag-tagged human RORgammat LBD (309 to 508 residues) expressed in Escherichia coli measured after 4 hrs by Microbeta counter based analysis
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 545.13, ALogP 4.8, HBA 6, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2ccc(F)c(C(=O)O)c2)CC1
InChIKey: GTSWJEYHIQYGTJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 318.35, ALogP 2.19, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IGGHWDMCCUUGOG-ISOZDLAKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1431.66
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C\CO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: CETIBYSEEVJRNF-CMJAAJBLSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET assay
Measurement: Ki = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1329.63
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: MAMYAGWKTQLOCX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 494.5, ALogP 4.91, HBA 6, HBD 2, PSA 102.44, QED 0.53
Compound (SMILES): O=C(CCc1c(-c2cccc(F)c2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: YCTXWSCWGVDURT-UZLBHIALSA-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 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51