lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc(C(=O)NCc3ccccc3)cnc2n1
InChIKey: WLYXRTNAMJDXRJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.31, ALogP 0.51, HBA 7, HBD 3, PSA 132.7, QED 0.64
Compound (SMILES): Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C)n1
InChIKey: GPOYFENWQYULOI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: ELISA (H3K27 Methylation) Assay: Representative compounds of the present disclosure were serially and separately diluted 3-fold in DMSO to obtain a total of eight or twelve concentrations. Then the compounds were added to G401 cell cultured in 384-well plate at 1:500 dilution to obtain the highest concentration of 20 μM. The cells were further cultured for 48 h before ELISA procedure.Histone extraction: Cells, in 384-well plate, were washed with PBS (10×PBS buffer (80 g NaCl (Sigma, S3014), 2 g KCl (Sigma, 60128), 14.4 g Na2HPO4 (Sigma, S5136), 2.4 g KH2PO4 (Sigma, P9791) to 1 L water, pH to 7.4) and lysed with the addition of lysis buffer (0.4N HCl; 45 μL per well). The plate was gently agitated at 4° C. for 30 min. The cell lysate was neutralized with neutralization buffer (0.5 M sodium phosphate dibasic, pH 12.5, 1 mM DTT; 36 μL per well). The plate was agitated to ensure the lysates were well mixed prior to the ELISA protocol.ELISA protocol: Cell lysates were transferred to the wells of a 384-well plate and the final volume was adjusted to 50 μL per well with PBS. The plate was sealed, centrifuged at 2,000 rpm for 2 min and incubated at 4′C for about 16 h. The plate was washed with TBST buffer (1×TBS (10×TBS: 24.2 g Tris (Sigma, T6066), 80 g NaCl (Sigma, S3014) to 1 L of water and adjust pH to 7.6 with HCl) with 0.1% Tween-20). Blocking buffer (TBST, 5% BSA; 50 μL per well) was added and the plate was incubated for 1 h at rt. The blocking buffer was removed and primary antibody was added (30 μL per well). The following dilutions were performed with blocking buffer: for anti-H3K27me3 antibody (Cell Signaling Technology, #9733), dilution was 1:1000; for anti-H3K27me2 antibody (Cell Signaling Technology, #9288), dilution was 1:100; for anti-H3 antibody (Abcam, Cat #24834), dilution was 1:1000. The primary antibody was incubated in the plate at rt for 1 h. The wells were washed with TBST and incubated with secondary antibody for 1 h at rt. For secondary antibodies, the following dilutions were carried out with blocking buffer: anti-rabbit antibody (Jackson ImmunoResearch, #111-035-003), dilution was 1:2000; and anti-mouse antibody (Cell signaling technology, #7076), dilution was 1:1000. After 1 h of incubation at rt, the wells were washed with TBST. ECL substrate (Pierce, #34080) was added at 30 μL per well and the plates were centrifuged at 2,000 rpm for 2 min. The signal was read using a PerkinElmer Envision Reader. The H3K27 methylation readouts were normalized using H3 signal and then percentage inhibition was calculated against the samples treated with DMSO. The data were then fit to a dose response curve using the program Helios to get the IC50 values of the test compound.
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 390.42, ALogP 3.49, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: KIBMUWUZKRLPOM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 529.81, ALogP 7.14, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2)ccn1
InChIKey: TXMDTZHAXIIOSY-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.48, ALogP 4.38, HBA 5, HBD 2, PSA 86.47, QED 0.75
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: LYLVHFQOOVHCMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [18F]-LU13 from human CB2 receptor transfected in CHO cells membrane homogenate incubated for 90 mins by competitive radioligand binding assay
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 397.49, ALogP 3.84, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3CC(=O)c3ccccc32)cc1
InChIKey: XOVRMAYXPVDKOS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 385.47, ALogP 4.02, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: YTJSRWAACLOYAQ-JFQCQQJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO-K1 cell membrane assessed as [35S]GTPgammaS binding
Measurement: EC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 809.92, ALogP -0.15, HBA 9, HBD 10, PSA 279.73, QED 0.1
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2.Cl
InChIKey: RVOZYMPVGIVNJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by LC-MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): NC(=O)c1ccc(OCC2CCCCC2)cc1F
InChIKey: LSOUNQHPJFJTGF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human PARP14 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.3, ALogP 2.88, HBA 2, HBD 1, PSA 52.32, QED 0.89
Compound (SMILES): COCC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: GBJAYAQWPSVFJF-RLWLMLJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.6, ALogP 3.67, HBA 9, HBD 2, PSA 99.53, QED 0.51
Compound (SMILES): O=C(CCCCCCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cccc3ccccc13)CC2)NO
InChIKey: WODPQZOZWZAOTM-SFHVURJKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 494.62, ALogP 4.37, HBA 6, HBD 4, PSA 120.42, QED 0.19
Compound (SMILES): CCOc1ccc(C(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: BVJNVFFXFHFQRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [32P]S1P from human recombinant S1PR4 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.96, ALogP 3.75, HBA 8, HBD 1, PSA 108.63, QED 0.34
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C4CC4)cc13)CCCC2
InChIKey: XIVFOAKTTGQHLJ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001877a PIKFYVE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.4, ALogP 3.96, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(=O)C2(C)C
InChIKey: FKFLVAPDJGFZBA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK293 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.33, ALogP 3.43, HBA 4, HBD 0, PSA 64.35, QED 0.7
Compound (SMILES): CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: FONDQFJKIULAHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.5, ALogP 2.4, HBA 6, HBD 1, PSA 95.05, QED 0.52
Compound (SMILES): CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: VYKCLMALANGCDF-STQMWFEESA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3 (unknown origin) incubated for 120 mins in presence of ATP by HotSpot kinase assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 287.41, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: UISRWLSAXIOCND-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 492.43, ALogP 4.77, HBA 8, HBD 2, PSA 83.72, QED 0.48
Compound (SMILES): Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
InChIKey: ARBRHWRTXPWZGN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.38, ALogP 2.65, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: VTCNQSUIAAFERP-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.88, ALogP 3.46, HBA 9, HBD 3, PSA 144.35, QED 0.45
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(ccc1Cl)N3
InChIKey: CDSJYIPKIVLHEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3c(F)ccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: KSPSPBKQQQAFJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of sapitinib-BODIPY tracer from C-terminal NanoLuc-fused full length wild type EGFR (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 622.68, ALogP 6.07, HBA 7, HBD 4, PSA 140.31, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCOCCCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)/C=C/CN(C)C)C(C)(C)C)cc1
InChIKey: BXHBYEPLXDQKAT-JYCNGAFSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: TR-FRET Assay for ERBB Kinases: All compounds and PROTACs were serially diluted in three-fold increments using 100% DMSO, followed by an intermediate 10-fold dilution using Buffer A (50 mM HEPES, pH 7.5, 50 mM NaCl, 10 mM MgCl2, 1 mM DTT, and 0.1% Pluronic F-68). Two microliters of serially diluted compound or PROTAC were then transferred to black 384-well Proxiplates (PerkinElmer, #6008260) using an Integra Viaflo96. Next, 10 uL of protein kinase in Buffer A was added to each well of the assay plate and pre-incubated with compound for 10 minutes. Kinase reactions were then initiated by addition of 5 uL substrate mix containing 3 mM ATP and 30 uM fluorescein-labeled Poly-GluTyr (Thermo Fisher, #PV3610) in Buffer A and allowed to proceed for 10 minutes at room temperature. Reactions were quenched by addition of a 5 uL mixture containing 5 nM LanthaScreen® Tb-pY20 Antibody (Thermo Fisher, #PV3552) and 40 mM EDTA in Buffer A. Assay plates were then read using a Synergy2 (Biotek Instruments, Winooski, Vt.) via excitation thru a 340/20 nm bandpass filter and emission collected thru 490/10 nm (donor) and 520/25 nm (acceptor) bandpass filters. The final kinase concentrations used for each 15 uL reaction were as follows: 0.2 nM EGFR Exon20NPG (SignalChem, #E10-132GG), 0.1 nM wild type EGFR (BPS Bioscience, #40187), 0.3 nM EGFR L858R/T790M/C797S (BPS Bioscience, #40351), 0.1 nM EGFR L858R (BPS Bioscience, #40189), 0.4 nM L858R/T790M (BPS Bioscience, #40350), InM EGFR Dell9 (SignalChem, #E10-122JG), 10 nM EGFR Dell9 T790M (SignalChem, #E10-122KG), 0.3 nM Her2 (BPS Bioscience, #40230), 15 nM Her2 InsYVMA (SignalChem, #E27-13BG).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1086.77
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ncccn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: WBOAFSSMPYWBDR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.66, ALogP 4.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(N(CC)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: HEPDQIIFCBFHRJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.56, ALogP 2.03, HBA 10, HBD 2, PSA 153.45, QED 0.48
Compound (SMILES): O=C(C1CCOCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: VOXSAHXZYHFEFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 543.67, ALogP 5.93, HBA 8, HBD 0, PSA 107.38, QED 0.34
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
InChIKey: JHSGRRNCQDDQBC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.5, ALogP 1.77, HBA 9, HBD 2, PSA 132.64, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c(OC)c1
InChIKey: HUCGCFVNPZYGSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 261.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4C5COCC54)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: CMAWINZBRBLNOW-GKTDGSLASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.04, ALogP 2.38, HBA 7, HBD 2, PSA 99.69, QED 0.6
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccn12
InChIKey: NAYDGZDOLSSMTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length 5HT6R expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.4, ALogP 4.19, HBA 6, HBD 0, PSA 45.78, QED 0.49
Compound (SMILES): CNC(=O)c1cncc(-c2cnn3cc(-c4cnn(C)c4)c(OC4CCOC4)nc23)c1
InChIKey: YYQDOAWXLMOOHX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam or testosterone as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.45, ALogP 1.72, HBA 9, HBD 1, PSA 108.46, QED 0.52
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(OC)cc4OC)nc4ccc(OC)cc34)ccc21
InChIKey: ZBXQWBLOQCOXEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 560.63, ALogP 4.8, HBA 8, HBD 2, PSA 134.77, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1
InChIKey: XARJHSGRYOPRLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 510.41, ALogP 4.28, HBA 4, HBD 2, PSA 102.15, QED 0.4
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2cccc3ccccc23)nc1
InChIKey: XTRFQWDUARDPAI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Abz-SRGK(thio-TFA)FFRR-NH2) as substrate preincubated for 5 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.49, ALogP 4.06, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: QHCGPJPIPKDWAT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 66.26 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.56, ALogP 3.51, HBA 6, HBD 2, PSA 82.3, QED 0.45
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: GJPQENHVEQGHGP-UMCMBGNQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length recombinant FLAG-tagged PRMT5 (2 to 637 residues) using histone H2A as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 52130 nM (pChEMBL 4.28000020980835)
Descriptors: MW 608.62, ALogP 0, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CCC(Sc1nccn1C)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: UOGBSPSWAMZQNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.59, ALogP 3.33, HBA 6, HBD 0, PSA 64.43, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)N6CCCC6)C[C@@H]5C)nc34)cn2)CCN1
InChIKey: WOAXRKYXUKTLEM-QRVBRYPASA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. For the isoforms of FGFR (−1, −2, −3 wild-type and mutant isoforms, −4) including un-phosphorylated (UP)proteins, a 5 μL/well volume of enzyme diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE (SEQ ID: 1) peptide substrate and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km for each FGFR isoform. The ATP Km values were pre-determined for each FGFR isoform in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for −10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.64, ALogP 2.33, HBA 8, HBD 2, PSA 109.41, QED 0.56
Compound (SMILES): N#CCC(=O)N1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: ZFZCKEAERAZUAW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.46, ALogP 2.48, HBA 6, HBD 1, PSA 103.39, QED 0.86
Compound (SMILES): [2H]C1([2H])Oc2ccc(/C=C3\N=C(Nc4ccccc4)NC3=O)cc2O1
InChIKey: PGPHHJBZEGSUNE-AAMUNQNUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: BENMZDAJCRYRCC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 3.75, HBA 8, HBD 3, PSA 137.88, QED 0.34
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: WBJBJRRBRAYISF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(=O)C(O)=CC2(C)C
InChIKey: IDSNFKKWUSEDKA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK293 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 3.55, HBA 5, HBD 1, PSA 84.58, QED 0.75
Compound (SMILES): CCCN(CCCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: QONCFSQPRCINOK-WIIHZIRBSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1031.21
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: JZZXDWFHPKMZGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): Cc1ccc(CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOFTWHRYJGDZBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 465.6, ALogP 3.89, HBA 6, HBD 1, PSA 95.05, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: ARNUOBFNWJKPHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 529.04, ALogP 3.67, HBA 7, HBD 2, PSA 124.15, QED 0.27
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(OCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: DQNFNAVAXBXPLV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 43220 nM (pChEMBL 4.360000133514404)
Descriptors: MW 472.52, ALogP 3.73, HBA 9, HBD 2, PSA 116.21, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: BLOFILYJXBTPPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 514.03, ALogP 3.92, HBA 7, HBD 1, PSA 112.12, QED 0.22
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
InChIKey: MPXAEYSGFKRDQM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to recombinant human TNKS1 (1091 to 1327 residues) assessed as dissociation constant by ITC method
Measurement: Kd < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 282.34, ALogP 2.83, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: GBJJMLCSNHLVQI-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincubated for 2 mins followed by substrate addition and measured upto 6 mins in the presence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 724.64, ALogP 5.99, HBA 8, HBD 6, PSA 208.12, QED 0.09
Compound (SMILES): Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: ZCOSISPBLBDKQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 366.42, ALogP 0.54, HBA 6, HBD 2, PSA 138.14, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(N(C)CCOC)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ZWSVSRSYWXWBNR-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.46, ALogP 6.49, HBA 7, HBD 3, PSA 104.4, QED 0.18
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccccc3C)C2)cc1F
InChIKey: LOHLOYKENOCAJW-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3F)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: OIDHAHYCWXGXHB-RDDLQQIBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase in mouse INF-beta production incubated for 5 hrs by ELISA
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 688.42, ALogP -0.96, HBA 19, HBD 5, PSA 298.42, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
InChIKey: RDWPTNPNDDDGGL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.42, ALogP 3.5, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: HVHRHDHQHUAOQI-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.4, ALogP 5.16, HBA 4, HBD 1, PSA 61.03, QED 0.64
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccc(N)cc4)s3)cccc2s1
InChIKey: FKBYKVYDELTMBK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of NanoLuc-fused human DYRK1B expressed in HEK293T cells using Nano-Glo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.52, ALogP 4.24, HBA 5, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): CN(C)c1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: AZUWFCOATFJDOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 569.8, ALogP 5.8, HBA 7, HBD 1, PSA 83.71, QED 0.2
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: SZZXVQKRAXQCBO-GIJQJNRQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 324.29, ALogP 2.38, HBA 5, HBD 2, PSA 107.27, QED 0.39
Compound (SMILES): Cc1cc(C2NCCc3c2[nH]c2ccc(Cl)cc32)sc1Br.Cl
InChIKey: PIAWCQYTJUIAOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 381.73, ALogP 5.19, HBA 2, HBD 2, PSA 27.82, QED 0.6
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: KVPQTFAFTQASMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.52, ALogP 3.82, HBA 6, HBD 2, PSA 120.61, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CNc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)ccc1OCCN1CCC=C(C(=O)O)C1
InChIKey: KPQNZYYSEZBIEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 570.6, ALogP 4.57, HBA 9, HBD 4, PSA 149.54, QED 0.16
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(Cl)c(F)c2)CC1
InChIKey: LXSHWRWEVGDSGN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.33, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(NCCN2CCN(c3ccccc3)CC2)n1
InChIKey: URSQASKSKBUBLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.59, ALogP 2.82, HBA 8, HBD 4, PSA 111.02, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LFZLXYTXUUROTO-NKYRPOHVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 475.93, ALogP 1.64, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc21
InChIKey: QJBDJEBKHQXECK-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 363.46, ALogP 3.27, HBA 3, HBD 2, PSA 77.12, QED 0.64
Compound (SMILES): CC(C)(Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc12)C(=O)O
InChIKey: VKHXJKYGFGXZSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH incubated for 3 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.37, ALogP 5.35, HBA 5, HBD 1, PSA 68.01, QED 0.41
Compound (SMILES): Cc1ccccc1OC/C(=C/F)CN
InChIKey: PFEFFQHUAZJIGH-UXBLZVDNSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 195.24, ALogP 2.19, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1cncnc1
InChIKey: MZERYISUKXJKKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 268.3, ALogP 2.33, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(Br)cc2)cc1
InChIKey: KLZURSWNFBVOBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 369.28, ALogP 2.43, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: SGKSNHUSKUVYHG-HCOONLMZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1215.47
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(C)n2)c(=O)[nH]1
InChIKey: WCGYPEYBFBDXSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 403.45, ALogP 3.16, HBA 8, HBD 2, PSA 110.61, QED 0.51
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3O)c(=O)c3ccccc32)cc1Cl
InChIKey: CCJDAJDMXOTKLL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [32P]S1P from human recombinant S1PR4 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.94, ALogP 2.82, HBA 9, HBD 3, PSA 140.89, QED 0.29
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(CCc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MFURNFAEMKSLIT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Abz-SRGK(thio-TFA)FFRR-NH2) as substrate preincubated for 5 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.6, ALogP 3.14, HBA 6, HBD 3, PSA 89.18, QED 0.31
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(S(C)(=O)=O)ncc21
InChIKey: LZUYOYKXEXENTQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of GST fused recombinant SIK3 in HEK293 cells assessed as effect on CRTC3 phosphorylation at Ser370 incubated for 1 hr in presence of ATP by autoradiography based immunoblotting analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 373.43, ALogP 1.9, HBA 6, HBD 1, PSA 100.46, QED 0.81
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C)c(C)nc21
InChIKey: YLWKYFSHDVCZRG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 325.37, ALogP 2.04, HBA 6, HBD 3, PSA 120.05, QED 0.67
Compound (SMILES): N#Cc1cccc([N+](=O)[O-])c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NAIRFBBTOYEUSA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP 4.15, HBA 6, HBD 2, PSA 120.53, QED 0.42
Compound (SMILES): Oc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: YCJDODJHTIRWNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3c(ccc4c(/C=C/c5cc(OC)cc(OC)c5)cc(=O)oc43)o2)cc1
InChIKey: QIMIRHMROLJATG-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human LOX-5 in presence of LOX substrate solution incubated for 10 mins by Varioskan-flash microplate spectrophotometer reader
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 454.48, ALogP 6.4, HBA 6, HBD 0, PSA 71.04, QED 0.28
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: MSNDBGHTMCHRQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 604.07, ALogP 6.67, HBA 5, HBD 3, PSA 95.59, QED 0.25
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: RQZDFNXWWDYUQI-IFJBLKETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 2 hrs by scintillation counting method
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 458.6, ALogP 4.13, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(F)cc32)cc1
InChIKey: PSXLEUCXTBRTSO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 387.46, ALogP 4.9, HBA 3, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H]4CC[C@@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BJAFXPJUBHYAHR-GDIGMMSISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 474.57, ALogP 2.68, HBA 7, HBD 3, PSA 125.85, QED 0.52
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)C3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)o2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RDFLIMPCLPMKOW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 373.46, ALogP 1.39, HBA 5, HBD 4, PSA 144.45, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: CDQCXYLWMPOTMJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 3653 nM (pChEMBL 5.440000057220459)
Descriptors: MW 488.62, ALogP 3.89, HBA 6, HBD 2, PSA 109.32, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1c(Br)ccc(C(F)(F)F)c1Br)c1ccc2c(c1)OCO2
InChIKey: DBTFQHXBNQOCMQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells assessed as ATP EC50 at 0.1 uM incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: EC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 526.13, ALogP 5.09, HBA 4, HBD 2, PSA 59.59, QED 0.54
Compound (SMILES): CN(C)[C@@H]1CCC2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C1C2
InChIKey: JWZZNXBVTPKFMS-PTXATLKXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.31, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: QASIQJGISCBDLW-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta measured by dual luciferase reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 438.45, ALogP 5.06, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIKey: BKQZGVPRPNNNDW-WOUKDFQISA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 531.2, ALogP -0.96, HBA 14, HBD 6, PSA 257.52, QED 0.19