lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: HHLAYLWQMJEBRI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 553.62, ALogP 5.04, HBA 8, HBD 3, PSA 137.88, QED 0.15
Compound (SMILES): C#CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3ccn(C)n3)n2)cc1NC(=O)C=C
InChIKey: IFKCLMDEPDCIBC-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 = 22.34 nM (pChEMBL 7.650000095367432)
Descriptors: MW 489.58, ALogP 2.83, HBA 10, HBD 3, PSA 112.47, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC[C@H]3C[C@H]3C2)n1
InChIKey: QWWDWQZYBTVWSC-PMACEKPBSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 540.69, ALogP 3, HBA 8, HBD 3, PSA 127.76, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2ccc(N3CC(O)CC3(C)C)nc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: JYGVQGWYONLMOT-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 = 540.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 520.68, ALogP 3.6, HBA 8, HBD 2, PSA 94.06, QED 0.62
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: JOEUEHDGAWVPSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 614.75, ALogP 3.63, HBA 9, HBD 2, PSA 115.4, QED 0.41
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1
InChIKey: QJOKMKBZEMLHIM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 515.6, ALogP 4.07, HBA 8, HBD 4, PSA 114.1, QED 0.28
Compound (SMILES): CN1CC2CN(c3cccc(C(O)C(=O)N4CC5=C(C4)CN(S(=O)(=O)c4ccc6c(c4)OCCO6)C5)c3)CC2C1
InChIKey: KYHQDAKJMIFWGU-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 566.68, ALogP 1.33, HBA 8, HBD 1, PSA 102.86, QED 0.54
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCNCC3F)c12
InChIKey: FHMMKRNBBGOOLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.98, ALogP 4, HBA 7, HBD 3, PSA 121.89, QED 0.34
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1ccccc1
InChIKey: IBNDZHBEHXBGDO-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.59, ALogP 3.8, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)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: ZMURFEKZESOUDE-CKGMXPBPSA-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 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1443.68
Compound (SMILES): Cc1cccc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccccc3)[nH]c12
InChIKey: YEVJSYXSOPRKRO-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 377.44, ALogP 2.05, HBA 3, HBD 4, PSA 94.22, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C(F)F)COC3)c2)nc(C2CC2)n1
InChIKey: CIJYINOKYZPCLG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 440.45, ALogP 3.41, HBA 7, HBD 1, PSA 94.82, QED 0.61
Compound (SMILES): CCN(CCO)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HJDZCINUKGIVPW-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 416.44, ALogP 4.59, HBA 2, HBD 2, PSA 56.33, QED 0.62
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccc(Cl)s2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: DQNGTBQELPXJOW-IGNZVWTISA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.98, ALogP 3.66, HBA 6, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: RNLNFTQJIYFRSH-DLBZAZTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate with BACE-cleavable sequence
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.37, ALogP 3.39, HBA 7, HBD 3, PSA 128.51, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc(/C(=N/O)Nc3cccc(Br)c3)s2)c1
InChIKey: KYNFPLHHTNFIKT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 127.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.37, ALogP 5.39, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): NC(=O)CCNC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: WBGGGRUNUUCWQR-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.4, ALogP 3.96, HBA 2, HBD 3, PSA 70.91, QED 0.6
Compound (SMILES): CCN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: HZOMXCTYEUEIIG-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 355.44, ALogP 1.65, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(NC[C@H]1CC[C@@H](CO)O1)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: UPMNXIDAUBWCCR-FCNFAXOHSA-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 487.52, ALogP 4.58, HBA 3, HBD 4, PSA 86.38, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NCc3ccccc3)nc2N2CCC3(CC2)CC3)c1
InChIKey: XSCIUVWDIBVCIK-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 = 317 nM (pChEMBL 6.5)
Descriptors: MW 547.73, ALogP 5.4, HBA 6, HBD 3, PSA 103.43, QED 0.35
Compound (SMILES): Cc1cn(C)nc1Nc1cc2c(c(N)n1)c(C#N)c(N1CCC[C@H]1C)n2C
InChIKey: PQAGIORTHSTASZ-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.46, ALogP 2.8, HBA 8, HBD 2, PSA 100.72, QED 0.74
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: KCVWKEUSPWDNBC-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 567.65, ALogP 3.13, HBA 8, HBD 1, PSA 120.86, QED 0.36
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CN2CC[C@H](C(=O)O)C2)cn1)c1cccc(-c2ccccc2)c1Cl
InChIKey: DWUPDCMHWTZHAJ-SFHVURJKSA-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 = 172.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.91, ALogP 4.56, HBA 4, HBD 2, PSA 82.53, QED 0.59
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1cn(CCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn2)C3)nn1)C(=O)CCCCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIKey: CSPVPHCJYQKMTF-NSTFTWSTSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) binding to HIV gp120 by surface plasmon resonance analysis
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 3147.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)c4)CC3)c2c1
InChIKey: XZWIGRIXJBNFGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 37.95 nM (pChEMBL 7.420000076293945)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: RPOYSGRORHYYKN-KWQWKNATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1512.74
Compound (SMILES): O=C(O)c1cnc(SCCCc2ccccc2)[nH]c1=O
InChIKey: KVLLCVZEILXFDP-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 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 290.34, ALogP 2.19, HBA 4, HBD 2, PSA 83.05, QED 0.48
Compound (SMILES): C=CCOC(=O)NS(=O)(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: RZAWJQLBAMYCEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using linoleic acid as substrate by spectrophotometric assay
Measurement: IC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 371.42, ALogP 3.4, HBA 4, HBD 3, PSA 100.29, QED 0.58
Compound (SMILES): CNc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)ccc2n1
InChIKey: QJFAYVCAMMKYCG-JGHKVMFLSA-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 481.52, ALogP 2.95, HBA 7, HBD 2, PSA 100.35, QED 0.68
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC[C@@H](CO)C1
InChIKey: AMOKUQFGQAWYKP-DJIMGWMZSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 4.98, HBA 2, HBD 2, PSA 56.33, QED 0.6
Compound (SMILES): Cn1c(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)cc2ccccc21
InChIKey: NQLJCBJJFPZNCC-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 496.55, ALogP 1.22, HBA 8, HBD 1, PSA 114.2, QED 0.54
Compound (SMILES): O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
InChIKey: IQKNCBUBONVBNJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) by lanthascreen TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.27, ALogP 5.24, HBA 5, HBD 1, PSA 81.42, QED 0.46
Compound (SMILES): CNCCNC(=O)c1cc2c([nH]c3c(C)cccc32)c(-c2ccc(Cl)c(Cl)c2)n1.Cl
InChIKey: VFUXYPUQCPMVGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK-293 cells by patch clamp method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 427.33, ALogP 4.95, HBA 3, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): CCCCC#Cc1ccc(NC2CCN(C(=O)CN(C)C)CC2)c(C(N)=O)c1
InChIKey: CAGXJPVWUUNMSD-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.52, ALogP 2.29, HBA 4, HBD 2, PSA 78.67, QED 0.56
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)Cc3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: AFTYHTVGZPXWTC-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 468.54, ALogP 2.81, HBA 8, HBD 2, PSA 136.06, QED 0.49
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)NCc2ccccc2)cc1
InChIKey: WNTOUIPUKOMSJE-SDNWHVSQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.44, ALogP 5.19, HBA 2, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2cncn2C/C=C/C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YGBIHMXIWWARQE-XSNXLXKGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1260.51
Compound (SMILES): C[C@@H](Nc1nc(-c2nnc[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
InChIKey: RKGWXBUXXFDHQT-XAISMOLKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 10.76 nM (pChEMBL 7.96999979019165)
Descriptors: MW 555.73, ALogP 5.62, HBA 9, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@@H](CO)CF)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: ZNKDWWJCTPFISI-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 596.68, ALogP 3.73, HBA 8, HBD 3, PSA 127.76, QED 0.4
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: YAFWTCAZQZOENI-GKEICKALSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 717.9, ALogP 5.18, HBA 10, HBD 3, PSA 175.43, QED 0.05
Compound (SMILES): CCCCN(C)C(=O)OCc1c(C)noc1-c1ccc(O[C@H]2CCC[C@H](C(=O)O)C2)cn1
InChIKey: LZEYFXSRYGODFX-IRXDYDNUSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 445.52, ALogP 4.44, HBA 7, HBD 1, PSA 114.99, QED 0.6
Compound (SMILES): O=C(C(c1ccccc1)C1CC1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: XKOYOBUPPFNNIL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.56, ALogP 2.79, HBA 5, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)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: MSZLERLQLSQLFE-IMFRXTJUSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1410.61
Compound (SMILES): Cc1cccc(CNc2ccc3[nH]nc(C(=O)O)c3c2)c1O
InChIKey: RRQOZEFVRSPYNU-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.31, ALogP 2.89, HBA 4, HBD 4, PSA 98.24, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2cnc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: VSGFPIUGSIPMEU-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.65, ALogP 2.78, HBA 9, HBD 3, PSA 140.65, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: HLDRVCQEZCTCNE-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.65, ALogP 2.71, HBA 8, HBD 2, PSA 112.07, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3ccccc3)nc2C1
InChIKey: KZMUGSGCYJLRJB-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 452.47, ALogP 3.06, HBA 7, HBD 1, PSA 109.42, QED 0.5
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(N2Cc3c(cccc3C(F)(F)F)C2=O)ccc1F
InChIKey: GPQBKALZTHBZAU-GFCCVEGCSA-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 418.39, ALogP 4.48, HBA 4, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CNCCN2c2ccn3ncc1c3n2
InChIKey: SHRNMJSKKQHLKT-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 409.43, ALogP 1.07, HBA 8, HBD 2, PSA 96.68, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCCCc2ccc(/N=N\c3ccccc3)cc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: CRMNFWPFZNWYOF-YHZPTAEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 509.65, ALogP 6.8, HBA 6, HBD 2, PSA 91.87, QED 0.15
Compound (SMILES): O=C(C(O)c1noc2ccccc12)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: PEBHQIDPMJHJBS-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 483.5, ALogP 1.48, HBA 8, HBD 1, PSA 122.41, QED 0.55
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PCCABTCAGXMVFG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.41, ALogP 3.51, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: COHUKVQYGADHSI-VSYWINOHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 = 77.78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 4213.83
Compound (SMILES): CN1CC2(C1)CN(c1cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c1)C2
InChIKey: HXNCGRYAYUSDQQ-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 543.65, ALogP 3.27, HBA 8, HBD 1, PSA 103.01, QED 0.4
Compound (SMILES): CNc1ccc2ccc(OCc3cc(C(N)=O)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: SFADFZWDGZRDFS-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 473.92, ALogP 3.92, HBA 8, HBD 3, PSA 133.97, QED 0.34
Compound (SMILES): C=CCOC(=O)NS(=O)(=O)Nc1cc(-c2cc3cc(F)ccc3[nH]2)ccc1OC
InChIKey: LQOASVVKXMVKRA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using linoleic acid as substrate by spectrophotometric assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 419.43, ALogP 3.55, HBA 5, HBD 3, PSA 109.52, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C)C(C)C
InChIKey: FABSCUKNQVQUIY-ZZHZLGHJSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressing cells
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 3072.55
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: PEYLNKORXCXMIQ-WXJQEXRRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 2.613 nM (pChEMBL 8.579999923706055)
Descriptors: MW 636.44, ALogP -1.62, HBA 13, HBD 7, PSA 268.67, QED 0.1
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: YYCRMTWEYYSCRD-CDZUIXILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 712.65, ALogP 7.08, HBA 9, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2
InChIKey: WKBMRZDYCZPLFO-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 463.93, ALogP 3.9, HBA 8, HBD 2, PSA 101.1, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(=O)(=O)C4(C)COC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: JYOVHUCEUQWELU-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.69, ALogP 3.5, HBA 8, HBD 1, PSA 101.07, QED 0.59
Compound (SMILES): Cc1cc(C)cc([C@@H]2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1
InChIKey: NIPTUMFVYBXSMZ-JOCHJYFZSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His-tagged/TEV cleavage site fused human full length PRMT6 expressed in baculovirus infected Sf9 insect cells using biotinylated H4(1 to 24) peptide as substrate preincubated for 20 mins in presence of [3H]SAM followed by substrate addition by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.4, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FQZQZFVWNUMXKJ-CXXIJZQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 2362.87
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)c(C)c4)C3)n2)CC1
InChIKey: SLPOXUOZANBTLI-FQEVSTJZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.07, ALogP 3.68, HBA 8, HBD 3, PSA 105.31, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: DQLAQAHYZKKING-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 368.84, ALogP 2.65, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(C(=O)OC)c3)nc12
InChIKey: DYOQVOKAURHUJB-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 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 365.44, ALogP 3.2, HBA 7, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12
InChIKey: LQAWDKQOLJURMN-DUROQTLYSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.42, ALogP 3.01, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2)nc1
InChIKey: BWFYBQXUHKDHFK-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.51, ALogP 3.8, HBA 7, HBD 1, PSA 94.82, QED 0.47
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2cccc(OCC=C)c2)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)cc1
InChIKey: KSKRWQDPTKEOMH-ZBLUHYOBSA-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1647.01
Compound (SMILES): C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: DMHYAQLYAFULCU-VXKWHMMOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1720.44 nM (pChEMBL 5.760000228881836)
Descriptors: MW 466.97, ALogP 2.81, HBA 3, HBD 4, PSA 103.09, QED 0.26
Compound (SMILES): CC(O)(CO)CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: QIDCPZSSKFEYSD-WJKUNYMBSA-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 3.61, HBA 3, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: AJBIIZLEMNVANQ-CTNGQTDRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: YFKFUIQVIOXADJ-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 526.7, ALogP 4.61, HBA 7, HBD 3, PSA 111.63, QED 0.46
Compound (SMILES): O=c1c(Nc2ccccc2Br)c(Nc2ccc3c(c2O)S(=O)(=O)CC=C3)c1=O
InChIKey: GLEAYTXAUVJEEP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 461.29, ALogP 3.04, HBA 7, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: WJKDXLWILKHRTJ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 521.57, ALogP 6.49, HBA 3, HBD 3, PSA 73.99, QED 0.24
Compound (SMILES): CCOc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1C(=O)Nc1c(F)cccc1Br
InChIKey: PSBUGASVOVNMRC-BENRWUELSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.27, ALogP 4.67, HBA 5, HBD 3, PSA 111.45, QED 0.32
Compound (SMILES): CN(CCN)c1nc(=O)[nH]c2cc(Cl)ccc12
InChIKey: CXNFXISGKUYKOV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.71, ALogP 0.97, HBA 4, HBD 2, PSA 75.01, QED 0.85
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)c(F)c(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: RKKFMUJQZIIHBZ-VLIAUNLRSA-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 435.38, ALogP 2.3, HBA 3, HBD 4, PSA 94.22, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCN(S(=O)(=O)C4CC4)CC3)nc(=O)c2c1
InChIKey: UXEJDPSDNAIGHI-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.54, ALogP 0.58, HBA 10, HBD 0, PSA 147.86, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccc3n[nH]c(=O)n3n2)nc1
InChIKey: SYGWTVKFCDQGHX-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 259.29, ALogP 1.27, HBA 6, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(N)cc32)CC1
InChIKey: GKJJJUQSAODKTI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.64, ALogP 3.9, HBA 5, HBD 2, PSA 94.35, QED 0.45
Compound (SMILES): CCCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: WHWAZIWRYFOXFQ-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 242.3, ALogP 1.75, HBA 4, HBD 2, PSA 83.05, QED 0.45
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: SSUHZQVFNUMPRV-HHHXNRCGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 642.8, ALogP 4.76, HBA 7, HBD 1, PSA 112.39, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SHYJAFZKZQTALP-RMKNXTFCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.4, ALogP 5.03, HBA 4, HBD 1, PSA 81.47, QED 0.37
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC(O)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: WYXXBCJCGIHNFR-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 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.44, ALogP 1.28, HBA 6, HBD 3, PSA 102.73, QED 0.47
Compound (SMILES): CCC(C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XXYWTOKETJFPMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 668.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 271.34, ALogP 1.25, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: UQHDUIJWMRAPQO-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 527.5, ALogP 5.3, HBA 6, HBD 2, PSA 98.78, QED 0.48