lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CC(=O)O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIKey: LHSDRJQBPKZSPG-BEOZCQINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.43, ALogP 3.49, HBA 5, HBD 1, PSA 89.9, QED 0.46
Compound (SMILES): CNC(=O)C(C)Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIKey: CWFHDWACYRWCLF-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.84, ALogP 2.74, HBA 6, HBD 4, PSA 122.7, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC3(CO)COC3)nc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: JTYZRRNVYDMMRP-LJQANCHMSA-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 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.64, ALogP 2.21, HBA 10, HBD 3, PSA 124.97, QED 0.5
Compound (SMILES): C[C@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2ccnc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: DQDSETDVVGILOS-GOSISDBHSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 564.66, ALogP 3.47, HBA 8, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)O2
InChIKey: TUFKVTZZRHCRHD-XAWUTYGVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.53, ALogP 2.97, HBA 6, HBD 3, PSA 106.12, QED 0.46
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(Cl)ccc4OC)cc3)c2cc1F
InChIKey: PBBRUKZHVDWECM-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 = 351.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 509.97, ALogP 6.13, HBA 6, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): C[C@@H](C(=O)N(C)c1cc(O)c2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1)N1CCOCC1
InChIKey: JQIBOKWDFMIEJM-NYOFJVTHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using BTK peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 60 mins by flourescence based plate reader assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.54, ALogP 2.47, HBA 6, HBD 3, PSA 110.37, QED 0.56
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2/C=C/c2ccccc2)o1)C(=O)O
InChIKey: KYDFWMRKZWNHAI-DOJUMQAQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.41, ALogP 3.26, HBA 4, HBD 3, PSA 105.56, QED 0.55
Compound (SMILES): COc1ccccc1C1CNCCN1C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: GREJQRKDEWDODX-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 557.7, ALogP 3.68, HBA 7, HBD 2, PSA 99.93, QED 0.5
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: JULMJMZTVWFIQX-QAPCUYQASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.37, ALogP 2.94, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c3ccccc3c2=O)C2(CCCC2)C1
InChIKey: QXDMBTHESCMDDS-IYOGPWPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.73, ALogP 4.83, HBA 5, HBD 1, PSA 82.85, QED 0.57
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CC5(COC5)C4)cc3)nc12
InChIKey: MJIGXQDERFISLK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.55, ALogP 3.24, HBA 7, HBD 2, PSA 89.19, QED 0.54
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(F)c(C#Cc3cccnc3)cn1)CCC2
InChIKey: XPHSMQRJRPKBMP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.4, ALogP 3.21, HBA 5, HBD 1, PSA 88.08, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: SZLZPTHXIDWXLS-AYWQWSHZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 973.62, ALogP 6.4, HBA 15, HBD 3, PSA 199.46, QED 0.06
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: OVGMDEHLYOVFBW-XPWALMASSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.56, ALogP 1.2, HBA 4, HBD 3, PSA 84.91, QED 0.66
Compound (SMILES): O=C1CC(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CN1
InChIKey: QHNQKHSPIYDELZ-RRNIMWOJSA-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 427.43, ALogP 3.75, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(F)c(F)c2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: FXIGRQYWRMUBFO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 576.61, ALogP 6.04, HBA 8, HBD 4, PSA 135.09, QED 0.23
Compound (SMILES): O=C(NCCOCCO)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: GOXPTVLZOACKNL-SHTZXODSSA-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 432.44, ALogP 3.87, HBA 3, HBD 3, PSA 74.35, QED 0.47
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(C(F)(F)F)CCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: AHGDSVRVWWKDPV-WBAXXEDZSA-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 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 567.53, ALogP 3.75, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1COC2
InChIKey: JJZHHPMCMBWTAD-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 560.68, ALogP 4.18, HBA 9, HBD 2, PSA 143.46, QED 0.39
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC(=O)N2CCC(c3ccccc3)(c3ccccc3)C2)c1O
InChIKey: QUWDNVLTBILVHN-UHFFFAOYSA-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 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.14, ALogP 5.03, HBA 5, HBD 2, PSA 82.11, QED 0.37
Compound (SMILES): O=C(CCS)Nc1cccc(O)c1
InChIKey: SNYNFENIWLXUEY-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 197.26, ALogP 1.65, HBA 3, HBD 3, PSA 49.33, QED 0.65
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(N3CC[C@H](O)C3)cc(C(F)(F)F)n2)c1
InChIKey: MGIVGXLIVHLOHT-WFASDCNBSA-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 493.52, ALogP 3.3, HBA 9, HBD 2, PSA 109.06, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: IOSMUHDSEBWHLG-IIIOAANCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3566.18
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2cc(F)nc(F)c2)cc1F
InChIKey: NMVACNQRVVCDSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.4, ALogP 5.76, HBA 6, HBD 2, PSA 86.52, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O)C(C)C)C(C)C
InChIKey: PHWVVSBZOHCWRP-AKBFNDPKSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 2149.44
Compound (SMILES): CN(C)c1noc(-c2cccc(COc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1
InChIKey: BNSZYGVNELEAQF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.38, ALogP 2.66, HBA 8, HBD 3, PSA 137.6, QED 0.45
Compound (SMILES): Nc1nc(NCCc2ccc(OCCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: REJIPFWBCXKIMB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.5, ALogP 2.46, HBA 11, HBD 4, PSA 165.72, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(-n5ccnc5)cc4)n3)cc1)CC2
InChIKey: DSUWWKJTWPTXFS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 686.77, ALogP 5.4, HBA 12, HBD 1, PSA 130.68, QED 0.18
Compound (SMILES): CC(C)C[C@H](N)COc1ccc(-c2ccncc2)cc1
InChIKey: FRILLJZXUHFGBE-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 270.38, ALogP 3.5, HBA 3, HBD 1, PSA 48.14, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
InChIKey: CNRUJWVBBZRCTH-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 563.67, ALogP 3.99, HBA 7, HBD 3, PSA 114.87, QED 0.44
Compound (SMILES): CC(C)N(C)CCc1cn(C)c2cccc(O)c12
InChIKey: IUTKIVOWQPDGMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Modulation of human 5HT2A expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 246.35, ALogP 2.77, HBA 3, HBD 1, PSA 28.4, QED 0.9
Compound (SMILES): Cc1cc2c(N)ncnc2n1[C@@H]1C[C@H](CCc2ccc3nc(N)ccc3c2)[C@@H](O)[C@H]1O
InChIKey: VTGTXQLQMLVEFJ-SKRQURTPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 2.37, HBA 8, HBD 4, PSA 136.1, QED 0.4
Compound (SMILES): NC(=O)c1ccc2c(n1)CC[C@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIKey: RLUZVVRUGJAAHE-OAHLLOKOSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 402.86, ALogP 3.74, HBA 5, HBD 2, PSA 102.51, QED 0.68
Compound (SMILES): CC(CO)(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JBMKZLQIPSSCMJ-HDJSIYSDSA-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 432.44, ALogP 3.61, HBA 3, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(OCc3ccccc3)cc12)N[C@H]1CCNC1=O
InChIKey: JICYERSNZJDUID-VWLOTQADSA-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 6.599999904632568)
Descriptors: MW 471.53, ALogP 4.49, HBA 3, HBD 3, PSA 83.22, QED 0.35
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1cccc(O)c1
InChIKey: MFZLBHLPVUJXAP-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 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 364.41, ALogP 5.13, HBA 5, HBD 2, PSA 81.83, QED 0.52
Compound (SMILES): COc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncc(N(C)C)nc2c1
InChIKey: XDVWTECIWTZFHX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.63, ALogP 3.47, HBA 10, HBD 1, PSA 112.5, QED 0.38
Compound (SMILES): C=C(Cl)C(=O)Nc1cc(Nc2ncc(Cl)c(N3CCc4sccc4C3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MQRVSENVRFCUSH-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 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 576.55, ALogP 5.2, HBA 9, HBD 2, PSA 85.86, QED 0.32
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: XRXZBIMQUOJCST-PJIJBLCYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 441.45, ALogP 4.22, HBA 2, HBD 2, PSA 79.19, QED 0.64
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(C)cc1)CC2=O
InChIKey: WFLMIFYGFWTMSX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.4, ALogP 4.75, HBA 4, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2O[C@H](C)CCC2(C(=O)O)CCC2)CC1
InChIKey: VWJVVXHTTNSLMY-QJJDVSLISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to HDM2 (unknown origin)
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 839.9, ALogP 8.72, HBA 8, HBD 2, PSA 129.5, QED 0.16
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOC)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: IPKSCZZHCDJCLO-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 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 458.53, ALogP 2.66, HBA 6, HBD 0, PSA 58.14, QED 0.6
Compound (SMILES): Cc1cc2nc(CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc(O)n2n1
InChIKey: XJYIFNCIVAGPHK-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 488.55, ALogP 1.88, HBA 8, HBD 2, PSA 120.14, QED 0.54
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CC(N)C6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: NNQKIXZGPPOWLK-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 518.59, ALogP 3.07, HBA 11, HBD 2, PSA 138.82, QED 0.34
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccccn2)c2ccccc2n1
InChIKey: IQBUXPXVLFMNFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)(C)OCCCC[C@@H]([C@H](O)CNc2ccc(CC(=O)O)cc2)NC1=O
InChIKey: DYZVMORDWKALHW-MPJDBJFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate measured after 90 mins by analytical HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 621.73, ALogP 0.51, HBA 9, HBD 8, PSA 229.41, QED 0.15
Compound (SMILES): CC(C)CNCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: RXSMOMATFZBFFN-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 = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 403.49, ALogP 2.85, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCSCC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: UWGHSKOCOOVNLR-KRNDSPITSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 570.03, ALogP 2.12, HBA 9, HBD 3, PSA 159.41, QED 0.33
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCc3cn(C)cn3)nc3c2CC[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIKey: WRRIEBSQCWUQBF-UNMCSNQZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (2 to 188 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of SOS mediated nucleotide exchange measured after 18 hrs by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 538.65, ALogP 4.14, HBA 8, HBD 1, PSA 96.61, QED 0.37
Compound (SMILES): NCCCC[C@H](N)C(=O)Oc1ccccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)nn12
InChIKey: PGSLTUQCQDWONH-KRWDZBQOSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 568.38, ALogP 5.04, HBA 7, HBD 3, PSA 128.5, QED 0.16
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)[C@H]4CC[C@H]3CNC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: LFTANOHZRSNBRQ-UIOOFZCWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 517.55, ALogP 6.71, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): COc1cc(C[C@H]2CN3C(=O)[C@]4(O)[C@@H](c5ccccc5)c5c(cc6c(c5OC)OCO6)[C@@H]4[C@H]3CN2C(C)=O)cc2c1OCO2
InChIKey: DUAOTFLIFONCQN-QGZVPWQWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 600.62, ALogP 2.81, HBA 9, HBD 1, PSA 116.23, QED 0.47
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(Cl)c3)nn12
InChIKey: ONDJIHGHEXNTAW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.72, ALogP 2.22, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc(C(NC(=O)CCc2ccccc2)C(C)C)o1
InChIKey: YZHKJZDQIGUOAK-UHFFFAOYSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 493.61, ALogP 6.4, HBA 5, HBD 2, PSA 96.7, QED 0.26
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(Cl)cc2Cl)cn1
InChIKey: UQYGGNAJVPTNEY-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 539.43, ALogP 4.64, HBA 9, HBD 4, PSA 135.39, QED 0.26
Compound (SMILES): Cc1ccc(Oc2ncnc3sc(C)c(C)c23)cc1
InChIKey: KSOPQBPIEPQLBQ-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 270.36, ALogP 4.41, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(N2CCOCC2)c(C(F)(F)F)[nH]c1=O
InChIKey: DOUYCLLHYWQMGD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 499.49, ALogP 4.47, HBA 5, HBD 2, PSA 83.66, QED 0.56
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NC2CCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: COLFRAMMILBOCC-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.54, ALogP 5.89, HBA 9, HBD 2, PSA 125.11, QED 0.31
Compound (SMILES): Nc1cc(NCCCc2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: AUZFKJZRALGBMB-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 313.3, ALogP 3.87, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccncc2)c1C#N
InChIKey: NZHXWLQIAAJDES-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.32, ALogP 3.69, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C3CC3)nc(C3CC3)n2)c1
InChIKey: VUUBRUCCOPEOIF-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.5, ALogP 3.96, HBA 6, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(-n2ccnc2)cc1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIKey: AQLLUEPJEOFBHK-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.51, ALogP 3.05, HBA 6, HBD 1, PSA 88.32, QED 0.52
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: JZRNSSBFLDPZKX-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 429.92, ALogP 4.43, HBA 7, HBD 2, PSA 94.54, QED 0.43
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H](F)C5)cc4C4CC4)C3=O)c2)COC1
InChIKey: AUJGIAYUIHKLLZ-QFIPXVFZSA-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 501.61, ALogP 3.91, HBA 6, HBD 0, PSA 63.49, QED 0.49
Compound (SMILES): CC1=C(C(=O)Nc2nnc(-c3cccnc3)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: SUNVJLGLKMYYCX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 543.01, ALogP 5.42, HBA 10, HBD 3, PSA 130.22, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)NC4(C)COC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: HHBCTBARAWLXAP-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 555.7, ALogP 3.01, HBA 8, HBD 2, PSA 113.1, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: SXZDDNWMJCEILB-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 455.52, ALogP 3.5, HBA 6, HBD 2, PSA 113.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NC(C)(CO)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: GASVFQIUVAOYIB-LJQANCHMSA-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 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 510.64, ALogP 2.49, HBA 9, HBD 4, PSA 123.08, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: QZJIMKRXSLKGEG-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 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 545.66, ALogP 4.59, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](CCO)C1
InChIKey: WGWWHLAPJDJCKS-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 468.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 327.41, ALogP -0.53, HBA 5, HBD 2, PSA 103.94, QED 0.77
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCO[C@H](CO)C1
InChIKey: QAZNIOFYQCKYIP-MPGHIAIKSA-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 444.45, ALogP 3.97, HBA 3, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIKey: QJIXKBNNYAEGKH-FPOVZHCZSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.94, ALogP 5.49, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): Cc1c(F)ccc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccccc3)[nH]c12
InChIKey: BZUIUDQGEWHYNC-UTKZUKDTSA-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 395.43, ALogP 2.19, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cc(F)c(F)c(F)c3)c2Cl)nc1
InChIKey: TVFBBQOXBJOAKM-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/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.89, ALogP 4.3, HBA 4, HBD 3, PSA 83.12, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1)C(F)(F)F
InChIKey: HXTMLTKXDFQPGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 1 hr in presence of ATP and substrate by FRET based Z'-LYTE assay
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.38, ALogP 5.42, HBA 5, HBD 1, PSA 76.71, QED 0.46
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccccc2)Sc2ccccc21
InChIKey: ZQGNWOTXMSFARG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 309.39, ALogP 3.97, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(CC(F)(F)F)CC3)c12
InChIKey: BOFYBSUHXWHOAN-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 599.01, ALogP 5.33, HBA 7, HBD 2, PSA 113.1, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1
InChIKey: HBQSDFMWPWOTOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 553.66, ALogP 4.52, HBA 6, HBD 3, PSA 98.93, QED 0.3
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc[nH]1
InChIKey: BQAGVEDGNRGWJO-FYPRDNINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 14.05 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)OC1
InChIKey: UFGROHQRASPGIZ-BBLPBDBVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 478.59, ALogP 4.01, HBA 7, HBD 1, PSA 76.16, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)ncc2Br)cc1
InChIKey: OEZHSZIDGUKBRK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA (440 to end residues) using KKKSPGEYVNIEFG as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 546.45, ALogP 3.87, HBA 7, HBD 4, PSA 142.34, QED 0.35
Compound (SMILES): COc1ccc(CNc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nn3cccc23)cc1OC
InChIKey: PNKYZJDJXHWFGE-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 540.65, ALogP 5.49, HBA 9, HBD 3, PSA 115.8, QED 0.16
Compound (SMILES): CSc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: VBOYBOOTEIVALK-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 467.6, ALogP 2.7, HBA 9, HBD 3, PSA 95.82, QED 0.48
Compound (SMILES): CC(NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C1CCCCC1
InChIKey: NEJZUHQTRAKBDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.58, ALogP 6.74, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): Cl.O=C1CC[C@@H](CNCc2cc(Cl)c(OCc3cccc(-c4ccccc4)c3Cl)cc2OCc2ccc3nonc3c2)N1
InChIKey: HZQVWHXAGPLDTJ-JIDHJSLPSA-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 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 603.51, ALogP 6.72, HBA 7, HBD 2, PSA 98.51, QED 0.17
Compound (SMILES): COc1ccc2c(c1)[nH]c1ncnc(N(C)C3CCCN(CCC#N)C3)c12
InChIKey: FDDLKYYYUMIHSP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.45, ALogP 2.93, HBA 6, HBD 1, PSA 81.07, QED 0.75
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(NC(C)=O)cc3)c3c(N)ncnc32)CC1
InChIKey: WADZNTABOSPWAL-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 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 476.59, ALogP 2.53, HBA 8, HBD 2, PSA 122.27, QED 0.36
Compound (SMILES): CN(C(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)C1CCNC1=O
InChIKey: VSELNYTZBKEQRN-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.43, ALogP 3.39, HBA 2, HBD 2, PSA 65.2, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)O[C@@H]1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1
InChIKey: PHPJLCDHKVALLN-UWSIMGETSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.45, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.58
Compound (SMILES): CNCc1ccc(C(=O)Nc2cccc([C@H]3[C@H](C)[C@H]3c3nncn3C)c2)cc1C1CC1
InChIKey: NWCKXHOPJNMVQZ-WADWEFIESA-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 415.54, ALogP 4.18, HBA 5, HBD 2, PSA 71.84, QED 0.61
Compound (SMILES): Ic1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc4c(c3)OCO4)n2)cc1
InChIKey: ICKHBJHDAHHSNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 567.39, ALogP 5.06, HBA 8, HBD 1, PSA 83.32, QED 0.34
Compound (SMILES): CC(C)CN(c1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: HTTARCKLNXSKHS-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 479.55, ALogP 4.58, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCOC(C(C)(C)O)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: IMIVWTZPDACZSN-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 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 538.69, ALogP 3.27, HBA 9, HBD 4, PSA 123.08, QED 0.4
Compound (SMILES): C[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIKey: SXOAHIZWCZOILH-OAHLLOKOSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 543.49, ALogP 5.55, HBA 5, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2nc3ccccc3[nH]2)[nH]1
InChIKey: RSNCHZFKYVCLEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.19, ALogP 0.64, HBA 3, HBD 3, PSA 90.22, QED 0.54