lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1COC[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C1
InChIKey: UBSCRCKRFRSUEI-SFHVURJKSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Human AMCase Activity Assay: An enzymatic assay with recombinant human AMCase was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-Methylumbelliferyl B-D-N,N′-diacetylchitobioside hydrate was used as a substrate for the enzyme. Upon hydrolysis by AMCase, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of hAMCase recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Buffer (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.93, ALogP 2.51, HBA 6, HBD 2, PSA 83.3, QED 0.76
Compound (SMILES): Nc1nc(N2CCC(N(Cc3ccccc3)[C@H](CO)Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: UNLAZLHBHLHHMA-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.98, ALogP 3.11, HBA 6, HBD 3, PSA 94.3, QED 0.5
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ncccn2)cc1
InChIKey: NTZSNJSBXHYURP-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.46, ALogP 3.52, HBA 5, HBD 1, PSA 81.18, QED 0.54
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(N)=O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: QAHDDKVDYBCKJA-QMMMGPOBSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 577.41, ALogP 4.02, HBA 6, HBD 2, PSA 122.46, QED 0.5
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(F)cccn12
InChIKey: FJLHVGCNLNMUSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 425.53, ALogP 3.45, HBA 7, HBD 0, PSA 45.78, QED 0.44
Compound (SMILES): CC1CN(c2cccnc2)C(=O)c2ccc(Cl)cc21
InChIKey: RLAVMOGTUJEIEJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.74, ALogP 3.5, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(Cn3ccnn3)cc1c2=O
InChIKey: WKUCZEJPWUVYSN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli BL21 using L-Trp as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.31, ALogP 1.71, HBA 7, HBD 0, PSA 82.67, QED 0.49
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1ccccc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ZLSLOZARWUIXQE-BHYZAODMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 607.8, ALogP 7.02, HBA 6, HBD 2, PSA 100.21, QED 0.15
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc([S+]([O-])c3ccccc3)cc2)O1.[I-]
InChIKey: KPHVEMVYBZLRAI-RUXQPZOXSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): N#Cc1ccc2nn(CCCCN3CCN(c4cccc5sccc45)CC3)c(=O)n2c1
InChIKey: LDAHGSIPSNYPMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.57, QED 0.44
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(F)c1O
InChIKey: OGACTSAOCINRLN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.22, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4cn(CCCCCCCC(=O)NO)nn4)cn1c23
InChIKey: OQWYUSYVASSTHM-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 598.68, ALogP 2.21, HBA 11, HBD 3, PSA 146.85, QED 0.16
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-FIEAQMJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma secretase expressed in HEK293 cells assessed as reduction in free amyloid beta (1 to 42 residues) production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2cnccn2)cc1
InChIKey: ACONZWOERUMDPD-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.46, ALogP 3.52, HBA 5, HBD 1, PSA 81.18, QED 0.54
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: OAVRHILPUHUKOZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in human HEK293T cells incubated for 60 mins by automated cell imaging analysis
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 719.01, ALogP 7.91, HBA 7, HBD 2, PSA 77.79, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccccc3)n2)cc1
InChIKey: QYCQDQHPLJIDJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.49, ALogP 2.84, HBA 7, HBD 2, PSA 115.04, QED 0.36
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)Nc2ccc(O)cc2)[C@H](c2ccccc2)C1
InChIKey: YHTHEHWLTPHYSR-RPWUZVMVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 375.51, ALogP 6.2, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Cn1nccc1CCOc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: RUZRQWYTSWEZCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.42, ALogP 1.97, HBA 8, HBD 1, PSA 99, QED 0.65
Compound (SMILES): COc1cccn2c(=O)n(CCCCN3CCN(c4cccc5sccc45)CC3)nc12
InChIKey: LZDIMLIVNXMYDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.57, ALogP 3.32, HBA 8, HBD 0, PSA 55.01, QED 0.42
Compound (SMILES): CCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: KXTYYTPPRXLSCY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.49, ALogP 2.1, HBA 6, HBD 1, PSA 53.4, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NCCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c1
InChIKey: FNOVFQXCGMSHOV-NTUVXCKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 364.53, ALogP 4.65, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): Clc1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1
InChIKey: PWFFYDSSTMPMCL-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Competitive inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 304.78, ALogP 5.32, HBA 2, HBD 0, PSA 17.3, QED 0.49
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(F)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: USWPMAVZJDCAQR-RJKGWOMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 588.72, ALogP 6.95, HBA 5, HBD 1, PSA 54.82, QED 0.23
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: JJKXCDSVZIHACK-QWRGUYRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 667.51, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CCCOc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JDECMPHXKKFPMS-CEWLAPEOSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 495.49, ALogP 1.08, HBA 11, HBD 2, PSA 154.47, QED 0.27
Compound (SMILES): CCN(CC(F)F)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: LFBSPDQNLRBZNN-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 655.5, ALogP 4.57, HBA 7, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: ZDZMGLNKGDDURP-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.61, ALogP 5.28, HBA 6, HBD 0, PSA 47.06, QED 0.48
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2cc[nH]n2)[nH]1
InChIKey: UKNPNNJYGOJZRO-KRWDZBQOSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.5, ALogP 4.19, HBA 6, HBD 3, PSA 122.57, QED 0.26
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12NC(=O)[C@@H]1C[C@H]1C#N
InChIKey: LFICXKJWMGNAQX-RRHMTCKMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 assessed as level of phosphorylation in presence of peptide substrate FITC-KGGEEEEYFELVKK and ATP by mobility shift assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.46, ALogP 0.65, HBA 9, HBD 3, PSA 131.99, QED 0.59
Compound (SMILES): CCOc1cc(Cl)c(-c2ncc(-c3nc4ccccc4s3)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: NVCVBDIRCUPQJE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 468.97, ALogP 4.6, HBA 7, HBD 1, PSA 80.34, QED 0.46
Compound (SMILES): CCCCCCN(CCCCCC)CC(=O)N(CCCN)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: BNSRXXIXPBNAGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 913.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 482.74, ALogP 3.52, HBA 5, HBD 2, PSA 109.73, QED 0.29
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCNC(=O)CCc3cn(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)cn3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F
InChIKey: NIJGLWFVYGGDHH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1238.59
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2cc(Cl)ccn2)ncc1Cl
InChIKey: LHPRBIBRVGNOET-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.22, ALogP 4.97, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1)C(F)(F)F
InChIKey: MKIWATPNTUGKEL-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by electrophysiology QPatch assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.82, ALogP 4.42, HBA 6, HBD 0, PSA 84.04, QED 0.52
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC[C@@H]2C)cc1
InChIKey: FPBKUBUKBWJEMH-FXAWDEMLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 539.73, ALogP 5.95, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): CCN(CCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: SEAFGKDECAPHQX-UHFFFAOYSA-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 membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.48, ALogP 4.56, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: ITCOJMPKEZPNDL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.31, ALogP 4.4, HBA 3, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1nnc(-c2cc3ccccc3nc2OC)o1
InChIKey: HRXLSMMDRVPISZ-NOZRDPDXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 533.67, ALogP 5.11, HBA 8, HBD 1, PSA 110.45, QED 0.32
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5ccc(=O)oc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HHWXKVDESUCOTK-QXAKKESOSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 151.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): C=C(C#N)C(O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PVDVXVZXCRACGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.39, ALogP 2.86, HBA 6, HBD 2, PSA 103.31, QED 0.68
Compound (SMILES): CCNS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OPLHEFUSERQLPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory Activity Assay: IDO1 (His-tag) enzyme(BPS Bioscience), L-tryptophan (Sigma), methylene blue (Sigma), Catalase originated from the liver of cattle (Sigma), L-ascorbic acid (Sigma), glycerol (Sigma), potassium dihydrogen phosphate solution (Sigma), Tween 20 (Sigma), automatic sampling platformLiquid handler (Bravo & Echo), microplate ReaderSpectraMax M5e (Molecular Devices). Test Method of Compounds: The Compounds are Determined by Absorbance Test Method:The tested compounds are dissolved in DMSO to prepare a high concentration of storage solution. The stock solution of reference compound was diluted with DMSO to prepare a 100× solution. In the first column of the working plate, 8 μL above tested compounds and 8 μL 100× reference compound were respectively added as the highest concentration, and then the highest concentrations were subjected to three times dilution to obtain 11 concentrations and prepare 100× solution. 0.5 μL solution was transferred from the above plate to the detection plate. To each well was added 0.5 μL 100× compound solution. For HPE and ZPE control wells, 0.5 μL 100% DMSO was added. 25 μL 2×IDO1 (His-tag) enzyme solution (containing L-ascorbic acid, methylene blue, and catalase) was added to each well. 25 μL reaction solution without IDO1 (His-tag) enzyme was added into HPE control well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. Then, the test plate was incubated at room temperature for 30 minutes. 25 μL above 2× substrate (L-tryptophan) solution was added to each well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. The detection plate was placed on ELISA (SpectraMax M5e), the temperature was set at 25° C., and the absorbance (OD value) was measured at 320 nm every 10 minutes till 60 minutes.</p><p id="p-0313" num="0311">Calculating the increase ratio of absorbance: the slope of the absorbance increase curve from 10 min to 60 min is derived from SpectralMax M5e. The inhibition coefficient of compound was calculated: the inhibition ratio of compound=(the absorbance increase ratio of ZPE control well−the absorbance increase ratio of compound well)/(the absorbance increase ratio of ZPE control well−the absorbance increase ratio of HPE control well)×100.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 451.28, ALogP 1.57, HBA 8, HBD 4, PSA 141.74, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: UVVAXSWZJPKXLR-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 322.41, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCN(C)CC3)cc2)ncc1Cl
InChIKey: DDXMAMOZRKENDB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.96, ALogP 5.07, HBA 6, HBD 2, PSA 56.32, QED 0.6
Compound (SMILES): CN(C)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: YDPSXPARSSHBDA-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.7, ALogP 1.93, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: BESXJJIHQREVRG-QJMCPCMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: VQFBHAKCFSCIKO-ZJMAKVHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in human HEK293 cells assessed as increase in cAMP accumulation using [3H]-cAMP as substrate measured after 30mins by liquid scintillation counting method
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 633.71, ALogP 0.41, HBA 8, HBD 8, PSA 244.9, QED 0.08
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)OCO2
InChIKey: IJILPZQERXGIFK-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP5 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 367.79, ALogP 5.18, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): COCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: LRDNILHXWHZULD-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 3.72, HBA 7, HBD 2, PSA 103.71, QED 0.31
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: WMJABWDIOMOTQD-MVJHLKBCSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of GST-tagged human recombinant VEGFR1 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.69, ALogP 5.25, HBA 7, HBD 2, PSA 78.84, QED 0.24
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cnn(-c2ccc(F)cc2)n1
InChIKey: IOAQGGPWYTVPJM-HNNXBMFYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.39, ALogP 3.23, HBA 7, HBD 1, PSA 99.83, QED 0.47
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: BOOYHBPHFVNWNH-OAHLLOKOSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.95, ALogP 5.36, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): Cn1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cn1
InChIKey: QPPOEUPTBLXXKK-LMUOQGPPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 574.73, ALogP 5.54, HBA 7, HBD 1, PSA 72.64, QED 0.28
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(F)cc1
InChIKey: YBIJNZHHAMTRHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 4133.8 nM (pChEMBL 5.380000114440918)
Descriptors: MW 522.65, ALogP 3.5, HBA 5, HBD 1, PSA 107.5, QED 0.37
Compound (SMILES): N#Cc1cccc2nn(CCCCN3CCN(c4cccc5sccc45)CC3)c(=O)n12
InChIKey: OXZDZQHGQWZSTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 432.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.57, QED 0.44
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3ccc(F)c(F)c3)(C1)C2
InChIKey: QXQPETGZKGQABI-BQXHSLBWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells using L-tryptophan as substrate incubated for 48 hrs by fluorescent microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 4.03, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(CCc1ccccc1)C(F)(F)C(=O)NCc1ccccc1
InChIKey: CUTULVRVZWSIDY-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.33, ALogP 3.14, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1ccccc1-n1ncc2c1CCCC2NC(=O)c1noc2c1CCCC2
InChIKey: HUVJSRAMULDASL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.46, ALogP 3.85, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): COc1cc(Oc2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc(OC)c1OC
InChIKey: JXGHNHSONWUXCI-RMKNXTFCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 396.4, ALogP 3.57, HBA 7, HBD 2, PSA 99.14, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2occc2c1
InChIKey: GEKJNVOBQMTGRN-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP5 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.8, ALogP 6.2, HBA 3, HBD 2, PSA 62.47, QED 0.45
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: XDRQFMPIFHHTAI-ULQNHKRISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.67, ALogP 6.16, HBA 3, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): CCCn1nc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)cc1-c1c(OC)cccc1OC
InChIKey: RYNFPGCGHBLDNG-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 524.71, ALogP 5.5, HBA 6, HBD 2, PSA 94.48, QED 0.36
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3cccc4ccccc34)CC2)c(C)c1
InChIKey: IZPLZRUPHZETPT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.51, ALogP 4.8, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CNc1ccc(Nc2ccccc2C(=O)O)c(-c2ccccc2)c1Cl
InChIKey: RZIPOOPDWJBCHO-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP5 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 17750 nM (pChEMBL 4.75)
Descriptors: MW 352.82, ALogP 5.49, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C1CC1
InChIKey: WOGJVMYHUATVCJ-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 631.53, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: DMLIQLLLTHMNHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 414.53, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): OCc1cc2c(s1)CCC(NCCCCc1ccccc1)CC2
InChIKey: WJQPJAIEJNBGOE-UHFFFAOYSA-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 membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 329.51, ALogP 4.1, HBA 3, HBD 2, PSA 32.26, QED 0.59
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: DPPTUFGKDMUIQO-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 677.57, ALogP 5.2, HBA 7, HBD 3, PSA 128.7, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1)OCC1CCNCC1
InChIKey: LWKFTNSSJJTMGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 328.39, ALogP 4.04, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2Cc2ccc(F)cc2)cc1
InChIKey: IRBXVJIPKSXGEK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1141.6 nM (pChEMBL 5.940000057220459)
Descriptors: MW 630.5, ALogP 9.25, HBA 6, HBD 1, PSA 90.38, QED 0.17
Compound (SMILES): Cc1cc2c3c(c1Cl)C(C)CN3CCNC2
InChIKey: CEZWJUXXYRJAAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 236.75, ALogP 2.68, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)c(Br)c2)cc1
InChIKey: GJPJIWMIQPRGNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.16, ALogP 2.58, HBA 3, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): O=C(/C=C/c1nc2cc(F)ccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: COXWTCPTVOKDNB-ZHACJKMWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 443.87, ALogP 5.76, HBA 3, HBD 2, PSA 78.61, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: HTFBNTYFTGIOEK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 553.71, ALogP 5.34, HBA 8, HBD 2, PSA 117.43, QED 0.29
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: LCDLIKNMCKJGSH-FQEVSTJZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 677.57, ALogP 5.06, HBA 7, HBD 3, PSA 128.7, QED 0.32
Compound (SMILES): CC1(Cn2cc(-c3ccncc3)c3ccncc32)COC1
InChIKey: SNTQSJLLVJJTOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): NS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: KCXFIXLRCRISPS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory Activity Assay: IDO1 (His-tag) enzyme(BPS Bioscience), L-tryptophan (Sigma), methylene blue (Sigma), Catalase originated from the liver of cattle (Sigma), L-ascorbic acid (Sigma), glycerol (Sigma), potassium dihydrogen phosphate solution (Sigma), Tween 20 (Sigma), automatic sampling platformLiquid handler (Bravo & Echo), microplate ReaderSpectraMax M5e (Molecular Devices). Test Method of Compounds: The Compounds are Determined by Absorbance Test Method:The tested compounds are dissolved in DMSO to prepare a high concentration of storage solution. The stock solution of reference compound was diluted with DMSO to prepare a 100× solution. In the first column of the working plate, 8 μL above tested compounds and 8 μL 100× reference compound were respectively added as the highest concentration, and then the highest concentrations were subjected to three times dilution to obtain 11 concentrations and prepare 100× solution. 0.5 μL solution was transferred from the above plate to the detection plate. To each well was added 0.5 μL 100× compound solution. For HPE and ZPE control wells, 0.5 μL 100% DMSO was added. 25 μL 2×IDO1 (His-tag) enzyme solution (containing L-ascorbic acid, methylene blue, and catalase) was added to each well. 25 μL reaction solution without IDO1 (His-tag) enzyme was added into HPE control well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. Then, the test plate was incubated at room temperature for 30 minutes. 25 μL above 2× substrate (L-tryptophan) solution was added to each well. The test plate was centrifugated at 1000 rpm for 1 minute to mix well. The detection plate was placed on ELISA (SpectraMax M5e), the temperature was set at 25° C., and the absorbance (OD value) was measured at 320 nm every 10 minutes till 60 minutes.</p><p id="p-0313" num="0311">Calculating the increase ratio of absorbance: the slope of the absorbance increase curve from 10 min to 60 min is derived from SpectralMax M5e. The inhibition coefficient of compound was calculated: the inhibition ratio of compound=(the absorbance increase ratio of ZPE control well−the absorbance increase ratio of compound well)/(the absorbance increase ratio of ZPE control well−the absorbance increase ratio of HPE control well)×100.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.22, ALogP 0.92, HBA 8, HBD 4, PSA 155.73, QED 0.23
Compound (SMILES): O=C1CCc2cc(OCCCCCCN3CCN(c4nsc5ccccc45)CC3)ccc2N1
InChIKey: JNMNZCISRVSLEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.64, ALogP 4.94, HBA 6, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2cc(F)ccc12
InChIKey: DVFJGSIHKLSINR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): CCCCNC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: GQQAKEHCSMJAKS-UAPYVXQJSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Binding affinity to wild-type human full length MELK (M1 to V651 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.53, ALogP 6.37, HBA 6, HBD 3, PSA 90.38, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-LLVKDONJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (535 to 860 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccncc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UXOAAPCHFURRNZ-RXJSGBQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: WINVKUCOBWBHLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCC(OCc3ccccc3)C2)c2ccccc2n(C)c1=O
InChIKey: IAPVMQXMKOHGNR-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 617.59, ALogP 6.64, HBA 5, HBD 0, PSA 54.78, QED 0.22
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)NCCC(=O)O)[C@@H](c2ccccc2)C1
InChIKey: HHSIFRVTFVPXEK-VQTJNVASSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 355.48, ALogP 4.44, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1
InChIKey: OTSLYLLOBTYVLP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic receptor alpha2c (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.47, ALogP 5.21, HBA 2, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1
InChIKey: DGKMFEHEHPMOCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 452.33, ALogP 1.69, HBA 4, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cc(Cl)cc(Cl)c1)OCC1CCNCC1
InChIKey: FDGDUTRHLLBSNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 397.28, ALogP 5.35, HBA 3, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CC(=O)OCCC(/C=C/C=C/C#CC#C/C=C/CO)OC(=O)C=C(C)C
InChIKey: CQDVFBMTEZFKKY-JPSRSCNUSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1-mediated [14C]Cholesterol ester biosynthesis in CHO microsomal fraction after 5 mins in presence of [1-14C]oleoyl-CoA by TLC analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 356.42, ALogP 2.49, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc(Sc3ccccc3)cc2)O1.[I-]
InChIKey: KGZLPPBFBULZNG-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: DOCPLAPSOWUOSM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 27380 nM (pChEMBL 4.559999942779541)
Descriptors: MW 594.8, ALogP 8.21, HBA 5, HBD 1, PSA 47.94, QED 0.17