lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1S(=O)(=O)NC(C)(C)C
InChIKey: JSTBBMUFCCPHPF-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 543.73, ALogP 4.28, HBA 7, HBD 4, PSA 123.66, QED 0.39
Compound (SMILES): CCOc1ccc(-c2nnc(C34CC(NC(=O)c5ccnc6cccnc56)(C3)C4)n2-c2ccccn2)nc1
InChIKey: DWZFEELDJKHLHK-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.55, ALogP 3.67, HBA 9, HBD 1, PSA 120.6, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)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(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: DATTVEOTLQCRJG-SURRIRMDSA-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 > 3600 nM (pChEMBL 5.443999767303467)
Descriptors: MW 1417.64
Compound (SMILES): Cn1c(NCCNc2c3c(nc4cc(F)ccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: IEFQOZSBKBOSRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 444.51, ALogP 3.93, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3cnc5c(c3)OCCO5)C4)cccc2s1
InChIKey: BEABEBZOCUAAFN-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 514.59, ALogP 1.65, HBA 9, HBD 1, PSA 122.16, QED 0.52
Compound (SMILES): CN1CCC[C@H]1COc1nc(N2CCOCC2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIKey: YDHMHJZUKCQFSN-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human AviTEV6His-tagged KRAS isoform 4B wild type (1 to 169 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 489.55, ALogP 4, HBA 8, HBD 1, PSA 83.84, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(Cl)c1
InChIKey: LYHGCXADSYJYPC-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 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 306.76, ALogP 3.92, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): Cn1cc(Nc2ncc3cccc(OC4CCNCC4)c3n2)cn1
InChIKey: YSFKXOKSGISVTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.39, ALogP 2.24, HBA 7, HBD 2, PSA 76.89, QED 0.77
Compound (SMILES): CC12CC(CNCc3cc4cnc(CNC(=O)c5cc(=O)n6ccccc6n5)cc4[nH]3)(C1)C2
InChIKey: HTPTWMVBMWDCJR-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.52, ALogP 2.78, HBA 6, HBD 3, PSA 104.18, QED 0.41
Compound (SMILES): Oc1cccc(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1
InChIKey: RHRPEZRIYKIIFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 437.03, ALogP 7.47, HBA 3, HBD 2, PSA 45.15, QED 0.32
Compound (SMILES): O=C(N[C@H]1CCOC1=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: HAETYQDNJCBMEZ-KBDARXMYSA-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 442.44, ALogP 4.25, HBA 3, HBD 2, PSA 71.19, QED 0.58
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N4CCC4)cc3)cc(OC(C)C)c2)n1)OCC
InChIKey: KCYXUDZLRCFLSN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 606.64, ALogP 5.33, HBA 10, HBD 1, PSA 138.29, QED 0.24
Compound (SMILES): O=C(NCCCCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@H]2O)c1cc2ccccc2[nH]1
InChIKey: VOALUBYHXLQXRI-WEWMWRJBSA-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 447.58, ALogP 3.94, HBA 4, HBD 4, PSA 88.59, QED 0.41
Compound (SMILES): C#CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: SBNJYWNAFUZIRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 9.574 nM (pChEMBL 8.020000457763672)
Descriptors: MW 538.66, ALogP 4.59, HBA 9, HBD 3, PSA 99.58, QED 0.18
Compound (SMILES): COc1cc(N2CCCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: HVHGKNVNBUOQLH-MRXNPFEDSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.53, ALogP 2.75, HBA 8, HBD 3, PSA 95.82, QED 0.55
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: CBDQLFAEDZMFED-DFXFOWLGSA-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 483.37, ALogP 2.82, HBA 8, HBD 4, PSA 136.1, QED 0.35
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)cc4o3)=NC2c2ccc(C)cc2Cl)cn1
InChIKey: OBAYQSHJIJTSSP-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 521.98, ALogP 4.85, HBA 8, HBD 3, PSA 109.37, QED 0.33
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](Cc2ccccc2C#N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UNGIJCNKWGGIRE-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1531.77
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCNCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ZWZBXYCUIUOCOO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 581.72, ALogP 2.86, HBA 9, HBD 3, PSA 136.63, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)NC(C)(C)C)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: DCHISSWMAUGQMC-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 541.72, ALogP 4.02, HBA 7, HBD 2, PSA 103.87, QED 0.57
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(C(F)(F)F)cn2)c2ccccc2n1
InChIKey: XLQGMTVPDGRTBS-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 422.45, ALogP 6.45, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): CC(O)COc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
InChIKey: LWMJQFXVJAONNV-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 504.61, ALogP 2.21, HBA 8, HBD 4, PSA 141.09, QED 0.39
Compound (SMILES): CCOC(Cc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: FKRBNVAOEKVEGT-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.43, ALogP 4.31, HBA 5, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(CCN(Cc3ccc(C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BOSHROJUQKKPJB-WUXMJOGZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 515.57, ALogP 4.29, HBA 6, HBD 4, PSA 124.12, QED 0.14
Compound (SMILES): Cc1cc(C)n(-c2cc(Nc3cc(F)ccc3Cl)nc(N)n2)n1
InChIKey: BQGUTCLIUQHONQ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.77, ALogP 3.4, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])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: DAFZOPBKPYLEKJ-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 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1488.68
Compound (SMILES): Cc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3c2C)cc1
InChIKey: IVOLVWXPNJAPBS-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human DDR1 (492 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 558.52, ALogP 5.99, HBA 7, HBD 3, PSA 131.83, QED 0.24
Compound (SMILES): CCC(O)CNC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: NHFWVGBDMVIMPE-JGNPVJGWSA-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, HBA 3, HBD 3, PSA 74.35, QED 0.51
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(ccnc3C(C)(C)F)C2=O)c1
InChIKey: UJDAJLYBWRWRCN-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.47, ALogP 3.92, HBA 5, HBD 0, PSA 63.91, QED 0.66
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC
InChIKey: OYUDYQMFVRHPIY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human full length liver glucokinase expressed in Escherichia coli incubated for 10 mins in presence of 5 mM glucose by plate reader analysis
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 572.56, ALogP 4.57, HBA 11, HBD 1, PSA 147, QED 0.29
Compound (SMILES): O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(Br)o1
InChIKey: BECZFXLAINPVEW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 407.72, ALogP 2.68, HBA 4, HBD 0, PSA 53.76, QED 0.72
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(O)c2)n1
InChIKey: MXEDVKWPVQFWSK-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 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 302.34, ALogP 3.43, HBA 5, HBD 2, PSA 81.83, QED 0.77
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCC(C)(F)CC1
InChIKey: OYERXNJAVFMVLJ-IBGZPJMESA-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 571.62, ALogP 5.39, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4ccccc4)nc4sccn34)n2)cc1
InChIKey: AVVCUBKDSASMOZ-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 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 490.61, ALogP 4.22, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: QJJZMEMJCMHQGS-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 703.68, ALogP 7.88, HBA 7, HBD 5, PSA 136.99, QED 0.06
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(OC(C)C)c(Cl)c2C1=O
InChIKey: ZKYMKAMOPAHADU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.35, ALogP 3.88, HBA 5, HBD 1, PSA 74.87, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cnc(-c2ccc3cc[nH]c3c2)s1
InChIKey: RSVNFRRFTRLZNG-BQYQJAHWSA-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 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 360.44, ALogP 4.53, HBA 4, HBD 3, PSA 83.8, QED 0.37
Compound (SMILES): Cn1cc(NC(=O)c2cc(NC(=O)CCS(C)(=O)=O)cn2C)cc1C(=O)NCCC(=O)NCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: XBSLOALFQMCPJZ-DKZRBDGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity of ERalpha LBD (unknown origin) incubated for 2 hrs by LanthaScreen TR-FRET assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 821.05, ALogP 5.02, HBA 10, HBD 6, PSA 200.86, QED 0.1
Compound (SMILES): COC(=O)c1ccc(CCNC(=N)N/N=C/c2c[nH]c3c(C)cc(OC)cc23)cc1
InChIKey: OUFHJZDMKRBSGJ-LGJNPRDNSA-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 407.47, ALogP 2.96, HBA 5, HBD 4, PSA 111.59, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(N)=O
InChIKey: ISUSGGCFRFGSTB-FWEHEUNISA-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 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 681.8, ALogP -0.69, HBA 10, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cc3c(F)ccc(C)c3[nH]2)cc(N2CCC(N(C)C)CC2)c1
InChIKey: XVHXNJGDPXXSIT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.52, ALogP 4.71, HBA 3, HBD 2, PSA 51.37, QED 0.66
Compound (SMILES): CC(CO)N1CCN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1
InChIKey: YJISPQSIZVRBMU-DNLFPKPLSA-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 471.52, ALogP 4.27, HBA 3, HBD 2, PSA 59.57, QED 0.58
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)C2(c3cccc(Cl)c3)CC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ZHJSTSWVNJTCBF-KCHLEUMXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 692.56, ALogP 5.89, HBA 5, HBD 3, PSA 113.6, QED 0.21
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4ccc(S(=O)(=O)Nc5ncccn5)cc4)CC3)c(F)cc2c1=O
InChIKey: IYXZPIBXDPHISI-QOSDPKFLSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 592.61, ALogP 3.59, HBA 10, HBD 2, PSA 162.45, QED 0.29
Compound (SMILES): NCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: BSJMRBFKESJTGO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 1.69, HBA 5, HBD 2, PSA 89.49, QED 0.44
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(C)(=O)=O)n3)c(F)c2)n1
InChIKey: YGDRXPFZOCOXLA-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 488.55, ALogP 3.15, HBA 8, HBD 2, PSA 136.06, QED 0.49
Compound (SMILES): CCc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: FOHRUUBOCOTEHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.49, ALogP 3.5, HBA 6, HBD 1, PSA 86.35, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCNC/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FYCJWOKHMZXDCO-STOPEUEJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1490.78
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cnn(C)c3)nc(-c3cncs3)n2)CC1
InChIKey: SYUVOKDGEFQUSU-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of His-tagged human CD38 using etheno-NAD as substrate preincubated for 30 mins followed by substrate addition and further incubated for 10 mins by fluorometry analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.55, ALogP 2.7, HBA 9, HBD 1, PSA 104.05, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-n3ccnc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: LYQZRJRDOZDDJD-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 586.97, ALogP 4.92, HBA 10, HBD 4, PSA 159.56, QED 0.22
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OC)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: NKINVCABTXMSBG-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 486.53, ALogP 3.12, HBA 8, HBD 2, PSA 136.06, QED 0.47
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3cccnc3n2)c1
InChIKey: ISDNPUWYAOOAGS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.47, ALogP 3.86, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: TXIZSRVUVVGWCN-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 16.63 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492.47, ALogP 2.98, HBA 5, HBD 1, PSA 78.41, QED 0.56
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)cccc2o1
InChIKey: JVLLOOJUXDLXDR-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 497.53, ALogP 1.78, HBA 8, HBD 1, PSA 122.41, QED 0.54
Compound (SMILES): CCCCCCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: HZRMBZXUYFWINN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 423.6, ALogP 7.41, HBA 2, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: RDLLMXCIBZYDEZ-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.46
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
InChIKey: PCIMAPRFESVGNC-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 548.73, ALogP 4.11, HBA 6, HBD 0, PSA 101.06, QED 0.49
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: BSIYUYVHXBWCGF-CYDBCKOSSA-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 500.65, ALogP 4.57, HBA 8, HBD 4, PSA 122.11, QED 0.31
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)C1CCCCN1
InChIKey: AGWZVEDIACAIPJ-UYRXBGFRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 5.13, HBA 6, HBD 6, PSA 153.18, QED 0.24
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCO)c2)o1
InChIKey: YBHXMLDVPTWSAS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 400.48, ALogP 4.54, HBA 6, HBD 3, PSA 83.21, QED 0.38
Compound (SMILES): O=C(CN[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1O)OCc1ccccc1
InChIKey: CSSGTEMXBCAZSV-ZEQRLZLVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 2.36, HBA 6, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCOCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: PULGUICHCBSZBT-LMUZMDBKSA-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 544.65, ALogP 3.34, HBA 7, HBD 1, PSA 97.13, QED 0.54
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccccc1C2
InChIKey: QYDDQJVHZBTEMT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: YGFJSPTVMIFQBT-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.6, ALogP 4.52, HBA 8, HBD 1, PSA 92.07, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)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: UVVNAPSOFKJDBJ-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 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1618.96
Compound (SMILES): Cc1nc(N2C[C@@H](c3ccc(C(N)=O)[nH]3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: RITIWIMNLXCFDP-GJZGRUSLSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 430.51, ALogP 3.08, HBA 5, HBD 4, PSA 123.92, QED 0.39
Compound (SMILES): CNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: OSJMHBLIZUZVMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.47, ALogP 4.97, HBA 9, HBD 2, PSA 125.11, QED 0.4
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)[C@@H](c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: TXMZNQVSNBLMMB-OAQYLSRUSA-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 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 502.92, ALogP 4.6, HBA 8, HBD 4, PSA 141.74, QED 0.31
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N(CCO)CCCO
InChIKey: IGJCBXDSYOBARH-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 446.47, ALogP 3.95, HBA 3, HBD 3, PSA 76.56, QED 0.49
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3OC)c3c(N)ncnc32)CC1
InChIKey: DDTIUWSUHLYLSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.59, ALogP 2.59, HBA 9, HBD 1, PSA 111.63, QED 0.35
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCS(=O)(=O)CC3)cc2F)N1CC(C)(C)F
InChIKey: OQOCZBHNNNNUOQ-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5ccnc6[nH]ccc56)CC4)C3)cc2)CC1
InChIKey: PIIPLBAYSZUVEO-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 486.66, ALogP 4.16, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): Cc1nc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2)sc1C
InChIKey: DXANBMLOBOHSEA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.48, ALogP 4.64, HBA 5, HBD 2, PSA 82.11, QED 0.52
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](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KJKIWHMYQRVZAU-UVHYMYKPSA-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1345.59
Compound (SMILES): Cn1c(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)nc2ccccc21
InChIKey: UOVFQHKNJMRWHF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.03, ALogP 4.93, HBA 5, HBD 1, PSA 84.3, QED 0.41
Compound (SMILES): Nc1ncnc2c1c([C@H]1CCCO1)cn2-c1cncc(COc2ccc3ccc(N4CCC4)nc3c2)n1
InChIKey: LLQYLIGLHZYHNM-JOCHJYFZSA-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 494.56, ALogP 3.98, HBA 10, HBD 1, PSA 117.1, QED 0.37
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)cc(Cl)c1
InChIKey: SEHUKSHTPBRILR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.45, ALogP 2.91, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Cl)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: HOFBJGYTQPUWCA-HAXDFEGKSA-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 456.89, ALogP 1.96, HBA 10, HBD 4, PSA 140.57, QED 0.35
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCCCc1ccnc(N)c1
InChIKey: DOKSDEAUNWURET-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 494.64, ALogP 4.59, HBA 7, HBD 2, PSA 107.53, QED 0.34
Compound (SMILES): CC1=C(C(=O)Nc2nc(CO)cs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: POJNYOBGKKERSM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 494.96, ALogP 4.46, HBA 9, HBD 4, PSA 124.67, QED 0.32
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(F)ccc3nc2c2ccccc12)NO
InChIKey: JHZIKTKGIMISPY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.48, ALogP 3.79, HBA 7, HBD 3, PSA 108.62, QED 0.12
Compound (SMILES): O=C1C[C@H](NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C(=O)N1
InChIKey: JDTHXJPLCKPVAA-PRXAMGSTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 441.41, ALogP 3.28, HBA 3, HBD 3, PSA 91.06, QED 0.54
Compound (SMILES): C[C@]12CCC3C(C[C@H]4COC[C@@]35CCC(=O)C=C45)C1CCC2=O
InChIKey: SZGHYBMJLLOCIV-ADNJVOOBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of aromatase (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 3.32, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: GWNFURCPOFWHQG-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.37, ALogP 4.26, HBA 6, HBD 2, PSA 131.55, QED 0.42
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C)on4)ccc32)c1C
InChIKey: WFILCAPWAQDHAA-ZHZULCJRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 519.61, ALogP 4.14, HBA 6, HBD 5, PSA 144.39, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
InChIKey: XBIYPTIWKYAVNO-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 586.78, ALogP 4.91, HBA 7, HBD 2, PSA 110.91, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cncc(C(F)(F)F)n2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: XEWLGPXECGHIKV-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 512.49, ALogP 4.99, HBA 6, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): CC1CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: ZVISABKROJHWSL-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 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.47, ALogP 2.56, HBA 5, HBD 2, PSA 82.5, QED 0.54
Compound (SMILES): CC1CCc2c1n[nH]c2C(=O)Nc1cccc([C@H](C)Cc2nncn2C)c1
InChIKey: OYWAMANBLZESLI-ZGTCLIOFSA-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 364.45, ALogP 3.19, HBA 5, HBD 2, PSA 88.49, QED 0.73
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)C(C)(C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: AOULIWPGEXKVLC-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 542.7, ALogP 3.48, HBA 8, HBD 2, PSA 112.07, QED 0.55
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCCCC2)ccc1OCCN1CCN(C)CC1
InChIKey: LOISWXOUIDICBG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.7, ALogP 3.77, HBA 7, HBD 1, PSA 75.1, QED 0.46
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2)o1)C(=O)O
InChIKey: CJCZIRUIZPGUTA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 274.28, ALogP 1.09, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): COC(=O)[C@@H](N)CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: KSSVIVLYZLZJTE-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 479.48, ALogP 3.27, HBA 6, HBD 3, PSA 110.52, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2nnc(-c3cccnc3)s2)C(c2ccccc2Cl)N=C(Nc2nc3cc(Cl)ccc3o2)N1
InChIKey: MGJGVBIILBPZRV-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 577.46, ALogP 6.07, HBA 10, HBD 3, PSA 130.22, QED 0.23
Compound (SMILES): O=C(O)c1cnc(SCC2CCCCC2)[nH]c1=O
InChIKey: KKSDEBYDIOKQCL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by RapidFire Mass spectrometry assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 268.34, ALogP 2.14, HBA 4, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccncc3)c2c1
InChIKey: ACULWSSQHKTJKB-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 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 350.43, ALogP 2.57, HBA 4, HBD 4, PSA 98.18, QED 0.31