lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LGOBCRUUMMNHGQ-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1R expressed in CHO-K1 cell membrane assessed as increase in [35S]GTPgammaS binding
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.02, ALogP 3.46, HBA 3, HBD 1, PSA 103.72, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XEQFZSRNLOMEGR-ACEGBTHOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell QPatch HT assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 3631.44
Compound (SMILES): CCN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: RFOSOYYKBITPCA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.78, ALogP 2.89, HBA 5, HBD 0, PSA 51.02, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1
InChIKey: WRCGBYNVBFVRTN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.38, ALogP 2.72, HBA 8, HBD 1, PSA 85.54, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: VOOWYFBNDLFQKS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR LBD (663 to 920 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant in presence of DHT by biolayer interferometry assay
Measurement: Kd = 75870 nM (pChEMBL 4.119999885559082)
Descriptors: MW 306.39, ALogP 2.48, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
InChIKey: IQCHVVCQDZOLHI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Selectivity interaction (Scintillation proximity assays) EUB0000255b PRMT5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.97, HBA 5, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C
InChIKey: VCCCOYOXNKTQFO-MEFZMRIGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 372.49, ALogP 3.12, HBA 6, HBD 1, PSA 66.82, QED 0.79
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)O)cc2)c1=O
InChIKey: YYGSISGTSGWHBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 min followed by forskolin stimulation and further incubated for 30 mins in presence of NECA by alphascreen LANCE assay
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 683.79, ALogP 3.16, HBA 10, HBD 4, PSA 234.01, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WRYFWSWPLXEAEH-PZHYQFSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 15 mins by ELISA
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1111.75
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3nc(Nc4ccccc4OC)ncc3C)[nH]c12
InChIKey: OFCZHXDIAWONMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced phosphorylation of wild type EGFR in human NCI-H1975 cells preincubated for 120 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.55, ALogP 3.32, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): N[C@H]1C[C@@H](CO)[C@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
InChIKey: ZGUKBYAGUXPWLB-RMDSEJHCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma 1 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 505.54, ALogP 6.7, HBA 3, HBD 3, PSA 83.55, QED 0.28
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC(CO)CO)c2nc(N)ncc2c1
InChIKey: SQGLRKHUXRLUBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 372.4, ALogP 2.05, HBA 7, HBD 5, PSA 124.52, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccc(Br)cc3)n2)c1
InChIKey: APYMXPCWKMOFTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.48, ALogP 5.27, HBA 7, HBD 2, PSA 115.04, QED 0.17
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: ARSHLFAGIBAPNW-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 pL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, I pL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 pL of a 50 mM EDTA solution. Aliquots (5 uL) of the kinase reaction are transferred to a low volume white 384 well plate (Coming 3674), and 5 pL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.61, ALogP 4.21, HBA 10, HBD 2, PSA 118.68, QED 0.36
Compound (SMILES): CN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1
InChIKey: VPQCHIWQHIOPQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Affinity Biochemical interaction: (ITC) EUB0001089a ASH1L
Measurement: Kd = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 593.7, ALogP 3.61, HBA 6, HBD 2, PSA 100.67, QED 0.41
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCC(O)C2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: YLZNKJOFTVOTNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 508.54, ALogP 4.5, HBA 10, HBD 2, PSA 136.55, QED 0.37
Compound (SMILES): Cl.O=C(Cc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YDQXNBRFGWNDKZ-NYOJXWEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): O=C(CCc1cn[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MEWWWDPCRSZRSV-HFXSLSFNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): C[C@@H]1CC2c3ccccc3NC2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: GGQZYDWUDLHXPZ-RCDMODNJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.5, ALogP 5.52, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): COc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CCN1C2
InChIKey: QJZHAQOTBKWPGS-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.43, ALogP 2.95, HBA 7, HBD 0, PSA 58.62, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: DHCKIFBNEHPVAG-PKTZIBPZSA-N
Target: Prolactin-releasing peptide (SINGLE PROTEIN), Homo sapiens
UniProt: P81277
Assay: Displacement of [3H]-PrRP-20 from human PrRP receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.62, ALogP 1.88, HBA 4, HBD 6, PSA 163.19, QED 0.11
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2ccnc(C3CC3)n2)c1
InChIKey: ZXMXDDSSNLVNRJ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 362.44, ALogP 3.08, HBA 6, HBD 1, PSA 85.59, QED 0.73
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: SUNKMJAJNZISJX-XBSVYHDWSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Inhibition in human Gal-9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 652.63, ALogP 2.13, HBA 13, HBD 3, PSA 149.8, QED 0.19
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: JMQUTFMPAXQIBI-KKSFZXQISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 502.01, ALogP 5.15, HBA 5, HBD 1, PSA 75.44, QED 0.38
Compound (SMILES): COc1cccc(-c2nccc3c2CN(c2ccccc2)C3=O)c1
InChIKey: CECLXQDMAJQBCR-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Cellular GlcCer reduction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.92, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CC(C)(CCCCCCN=C=S)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: JCIYJYHFBBXSBF-HMXCVIKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at 3xHA tagged human CB1 receptor expressed in CHO-K1 cells assessed as reduction in forskolin-stimulated cAMP accumulation incubated for 30 mins by cAMP assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 445.67, ALogP 6.39, HBA 5, HBD 2, PSA 62.05, QED 0.26
Compound (SMILES): CNCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: QKGDICWSMXXAKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by TR-FRET based Adapta assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 404.43, ALogP 1.62, HBA 9, HBD 2, PSA 93.02, QED 0.57
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)C1CCC1
InChIKey: ZSZOBRBJIJWWHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 516.44, ALogP 4.33, HBA 6, HBD 4, PSA 111.28, QED 0.37
Compound (SMILES): COc1ccc2c(c1)N(CCC/C=C\c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: VBTDHMQUNCGCSZ-MPYGFJLXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant by NMR analysis
Measurement: Kd = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 405.54, ALogP 5.08, HBA 4, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: GSGQKVJVZLVGIE-MQRRDULVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1152.32
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCNCC3(F)F)c12
InChIKey: GGGNEMNJKLCCLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 552.97, ALogP 4.3, HBA 7, HBD 3, PSA 121.89, QED 0.33
Compound (SMILES): CC(C)(O)c1ccc(NC(=O)c2ccnn(-c3ccccc3OCC(F)(F)F)c2=O)cc1
InChIKey: CQAPXPSWLDAVEG-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in GBA mutant human fibroblasts assessed as reduction in glucosylceramide level incubated for 4 days by RapdiFire-MS/MS analysis
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 447.41, ALogP 3.65, HBA 6, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: POWOJVYGOJPOQL-RSXGOPAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.64, ALogP 3.42, HBA 6, HBD 2, PSA 62.31, QED 0.57
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: WBFJDKLBAAHKIL-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Cellular target engagement assay with: SRPK2
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: YUGONRLLAWHKIA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human HDAC3 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.42, ALogP 4.91, HBA 4, HBD 2, PSA 86.71, QED 0.14
Compound (SMILES): Cl.O=C(Cc1ccsc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZYLUUXKEAXGKTQ-NYOJXWEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 466.6, ALogP 2.75, HBA 6, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2cc3cc(Cl)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: MXAVRMOXZMBKGE-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (in HEK293T cells, lysed mode)) EUB0001046a SRPK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.93, ALogP 3.68, HBA 6, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIKey: AORLMFHIOLHBMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.33, ALogP 2.08, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): COc1nc(-c2cccc(-c3ccc4c(c3)OCO4)c2C)ccc1CNCCO
InChIKey: ZKSHQHPQAFZNNB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 392.46, ALogP 3.54, HBA 6, HBD 2, PSA 72.84, QED 0.6
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCHKTFSWKCJOTQ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): O=C(Nc1ccc(CN2CC[C@H](C(=O)O)C2)cn1)c1cccc(-c2ccc3c(c2)OCCO3)c1Br
InChIKey: KCAKVLUYRRZUDI-SFHVURJKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 46.54 nM (pChEMBL 7.329999923706055)
Descriptors: MW 538.4, ALogP 4.44, HBA 6, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1
InChIKey: FDLSHTSPTAVIQP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 496.34 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.92, ALogP 3.88, HBA 4, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: WLPDYLPFPWPYBC-XMMPIXPASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
Compound (SMILES): COc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1
InChIKey: QCTFWJDAMIUYKH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.94, ALogP 3.89, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): CC1CC(CNCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: TWAZOTPRIFBOQV-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 429.52, ALogP 3.24, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)O
InChIKey: PKDXPHTYXBJISW-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 343.17, ALogP 2.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIKey: SIZRRPWRHHRNSW-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 2390.6 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.88, ALogP 4.43, HBA 6, HBD 4, PSA 107.62, QED 0.32
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: TXFXOTYKTXVPSU-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 654.5, ALogP 5.26, HBA 10, HBD 4, PSA 156.4, QED 0.12
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: CNLZYCBLFGWSNX-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: CVDHTLSRRHNJAW-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 346.36, ALogP 4.71, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1.Cl
InChIKey: CJPVCVFQGZSEEI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 129.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 635.95, ALogP 6.69, HBA 7, HBD 2, PSA 98.51, QED 0.15
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: BKMZBHQCZLDPLV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.62, ALogP 4.88, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): Cc1c(COc2ncnc(NCCS(N)(=O)=O)n2)cccc1-c1ccccc1
InChIKey: DDXOXARJUHUKOQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 399.48, ALogP 2.13, HBA 7, HBD 2, PSA 120.09, QED 0.6
Compound (SMILES): O=C(NCc1ccc2cc(C3CCCCN3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: LLPUXUMPWGWUMW-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.47, ALogP 2.92, HBA 5, HBD 3, PSA 91.29, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)OCCSSCCn2cc(nn2)COc2cc(cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c2)OCc2cn(nn2)CCSSCCOC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: SBZNZJNYVPWQPU-TYNFAKEDSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 3359.09
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ncc4F)cc3n2)CC1
InChIKey: GHNYLVIESIGHDJ-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 449.45, ALogP 4.48, HBA 6, HBD 2, PSA 74.17, QED 0.57
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c1
InChIKey: WSFKPNWCZHICAI-AWEZNQCLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 495.32, ALogP 1.03, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): OCCNCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIKey: WNNDDWPJEBQPQF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 6489 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.87, ALogP 4.97, HBA 5, HBD 3, PSA 70.32, QED 0.39
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: RFJYZLZQHATKLM-YLJYHZDGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 503.91, ALogP 4.1, HBA 5, HBD 4, PSA 109.14, QED 0.42
Compound (SMILES): NC(N)=NS(=O)(=O)c1ccc(/N=N/N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NQQSEXFEIMBHSX-SJCQXOIGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 556.58, ALogP 1.96, HBA 8, HBD 3, PSA 189.04, QED 0.22
Compound (SMILES): O=C(O)C1CCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: MKYQEAVQAONILU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 480.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.9, ALogP 5.55, HBA 5, HBD 2, PSA 78.6, QED 0.41
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XUUFFPIEAZAIQW-ZDUSSCGKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 540.95, ALogP 4.55, HBA 5, HBD 3, PSA 117.26, QED 0.41
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc4nonc34)c2)cccc1-c1ccccc1
InChIKey: CHMMSQBPRWZVGW-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 2159.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 539.59, ALogP 4.89, HBA 8, HBD 3, PSA 126.94, QED 0.2
Compound (SMILES): O=C(NCc1ccc2cc(CNC[C@@H]3C[C@H]4CC[C@@H]3O4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: UJIDEHBLDUNPQS-NOXFTYBFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.53, ALogP 2.76, HBA 6, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: UAIHEJSAMZTPDY-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 401.47, ALogP 2.61, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccc(NC(C)=O)cn1)CN(CC)C2
InChIKey: DHOOKRIBJXOPKQ-IBVKSMDESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 100 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 433.55, ALogP 4.54, HBA 5, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(/N=N/N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: OPYFYWGZFLECPY-UUDCSCGESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 595.61, ALogP 4.09, HBA 10, HBD 2, PSA 162.7, QED 0.29
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: UWEJNKMEGIGAGY-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.39, ALogP 5.15, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): O=C(O)C1CCCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: UGPNWHYPRCMMMZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 447.92, ALogP 5.94, HBA 5, HBD 2, PSA 78.6, QED 0.38
Compound (SMILES): O=S(=O)(O)CCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: JENVWTKZGQCOIN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 658.96, ALogP 6.44, HBA 8, HBD 2, PSA 123.78, QED 0.12
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC(C4CCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: ADJCBVRUUKGBLM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.54, ALogP 3.34, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: RYSSPGUWDXDQRK-ILJGVBHZSA-L
Target: Toll-like receptor 4/MD-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00206
Assay: Binding affinity to NTA sensor chip immobilized recombinant human TLR4/MD2 assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 890.23, ALogP 12.22, HBA 9, HBD 4, PSA 177.92, QED 0.03
Compound (SMILES): FC12CC(CNCc3cc4ccc(Cn5cc(-c6cccn7cncc67)nn5)cc4[nH]3)(C1)C2
InChIKey: HXWSYEPXIJCXHP-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.51, ALogP 4.1, HBA 6, HBD 2, PSA 75.83, QED 0.4
Compound (SMILES): O=C(NCc1ccc2cc(CNCC#CC3CC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: IMOSBSGKJXQBOZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.49, ALogP 2.61, HBA 5, HBD 3, PSA 91.29, QED 0.33
Compound (SMILES): COCCOCCOc1cc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)nc2cc1F
InChIKey: SIUIDAWJHAGUSX-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of human CDK12 (696 to 1082 residues) /cyclinK (1 to 300 residues) using ac-YSPTSPpSYSPTSFpS-YSPTSPpSY-[PEG2]-RR-amid peptide as substrate in presence of ATP measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 410.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 566.6, ALogP 2.05, HBA 13, HBD 2, PSA 142.29, QED 0.21
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(OC5CCC5)ncc4F)cc3n2)CC1
InChIKey: CLCKDDAPJRHFEN-RUZDIDTESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.55, ALogP 4.39, HBA 7, HBD 2, PSA 83.4, QED 0.58
Compound (SMILES): CC(C)c1noc2ncc(C(=O)NC(C)c3cccc(S(N)(=O)=O)c3)cc12
InChIKey: HRWBSXDFUWMVHN-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.45, ALogP 2.48, HBA 6, HBD 2, PSA 128.18, QED 0.69
Compound (SMILES): c1cc(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c2[nH]ncc2c1
InChIKey: PITKBRAMOMLSBQ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 411.51, ALogP 4.24, HBA 5, HBD 3, PSA 87.21, QED 0.37
Compound (SMILES): CC(=O)NCCCNc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: BRTFIZOCYLZIHX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 391.48, ALogP 3.36, HBA 6, HBD 2, PSA 89.03, QED 0.54
Compound (SMILES): O=C(O)C1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)CC1
InChIKey: XVKGEJLIQFTOAY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 610.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 461.95, ALogP 6.19, HBA 5, HBD 2, PSA 78.6, QED 0.36
Compound (SMILES): FC12CC(CNCc3cc4cnc(Cn5cc(-c6cccn7cncc67)nn5)cc4[nH]3)(C1)C2
InChIKey: OPKWWOFRAWVTQV-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 442.5, ALogP 3.5, HBA 7, HBD 2, PSA 88.72, QED 0.4
Compound (SMILES): O=C(NCc1ccc2cc(CNCc3cn4ccccc4n3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: DKXCRAJRENEIRM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 477.53, ALogP 3.04, HBA 7, HBD 3, PSA 108.59, QED 0.33
Compound (SMILES): Cc1c(COc2ncnc(NCCNS(C)(=O)=O)n2)cccc1-c1ccccc1
InChIKey: UTWPCGWNSVLFLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.5, ALogP 2.39, HBA 7, HBD 2, PSA 106.1, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)C(C)(C)C)nc2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: DMELXOVEWUBBNG-HNNXBMFYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 546.98, ALogP 6.16, HBA 4, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1cccc(NC(C)=O)n1)CN(CC)C2
InChIKey: NVCBKIADYCXENW-IBVKSMDESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of human (alpha4)3(beta2)2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response in presence of 100 uM acetylcholine by two-electrode voltage-clamp method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 433.55, ALogP 4.54, HBA 5, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): CC(=O)NCCNc1ncnc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: LGWZTWZGNYPECF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.45, ALogP 2.97, HBA 6, HBD 2, PSA 89.03, QED 0.59
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: GPXGOBHQOQMKDZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.5, ALogP 3.09, HBA 5, HBD 2, PSA 82.5, QED 0.52