lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc(CN2[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)c1
InChIKey: INVOTBFNBSFBGD-OYRHEFFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 213.35 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.48, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: BXVRODNTVCIXSZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 4.6, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4C(N)=O)cc3)C2=O)cc1
InChIKey: VUQNWASSPJOHRD-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 442.52, ALogP 4.08, HBA 3, HBD 3, PSA 104.53, QED 0.55
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(-c3cnn(CCCCCCC(=O)NO)c3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: NKUPYUFUIQRZCX-FQEVSTJZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 664.69, ALogP 2.45, HBA 12, HBD 4, PSA 183.49, QED 0.1
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Nc2cn[nH]c2)n1
InChIKey: OFMPUZHRMWSCIY-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 1.2, HBA 8, HBD 2, PSA 113.1, QED 0.8
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cc2Cl)cc1Oc1cnc2[nH]ccc2c1
InChIKey: RJICFKADEHUMJZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 847.39, ALogP 9.76, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1Br
InChIKey: FQHUMXGMSNOHSE-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 257.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 534.41, ALogP 6.74, HBA 8, HBD 0, PSA 91.08, QED 0.25
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(F)c(F)c1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: PDJVSAAWQLHMPJ-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 512.94, ALogP 4.08, HBA 5, HBD 1, PSA 85.67, QED 0.25
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2CCc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1
InChIKey: UCPTVOZWVQEEBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.52, ALogP 4.19, HBA 7, HBD 0, PSA 81.73, QED 0.47
Compound (SMILES): O=C(CN1C(=O)C2C(C1=O)C1CCC2C12CC2)Nc1ccc(Br)cc1
InChIKey: FYXMMTARLHXZRF-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.28, ALogP 2.81, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccccc2)c2oc3ccccc3c12
InChIKey: FXLKYDRCHHTLQW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.28, ALogP 5.48, HBA 2, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FBKBGHFTDSIGLZ-KNPGKMNISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.55, ALogP 3.04, HBA 5, HBD 2, PSA 74.94, QED 0.69
Compound (SMILES): C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)cc1
InChIKey: GBTBLCBQDJHJRC-CEXWTWQISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.49, ALogP 0.8, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): Cc1ncsc1-c1ccc(C[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MXMQAEPAPMLWRT-WAJOZAFJSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 628.84, ALogP 5.05, HBA 8, HBD 2, PSA 113.24, QED 0.34
Compound (SMILES): COc1cccc(-c2cc(C#N)c(=O)n(CC(=O)Nc3ccc(Br)cc3)c2C)c1
InChIKey: JCUXUQJVKUBIJP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.31, ALogP 4.11, HBA 5, HBD 1, PSA 84.12, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)NCC(C)C)C(=O)O)cc1
InChIKey: FPNCESYOAUSRJV-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using chromogenic substrate incubated for 1 hr by microplate photometer analysis
Measurement: IC50 = 575.18 nM (pChEMBL 6.239999771118164)
Descriptors: MW 356.44, ALogP 1.28, HBA 4, HBD 3, PSA 112.57, QED 0.62
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc([N+](=O)[O-])cc1
InChIKey: AGABXQTYCAQROR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 300.27, ALogP 2.16, HBA 5, HBD 2, PSA 103.91, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: HATVZLVCIPCKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 466.51, ALogP 2.95, HBA 6, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCSCC1
InChIKey: UVJMEGGLPSNYNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 496.59, ALogP 2.38, HBA 8, HBD 1, PSA 119.08, QED 0.63
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc(-c4ccccc4)c3)nn2)cc1F
InChIKey: FOIOWLLSJXMWIZ-NXCGSPNESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 39.24 nM (pChEMBL 7.409999847412109)
Descriptors: MW 402.45, ALogP 4.86, HBA 4, HBD 1, PSA 42.74, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)N(C#N)Cc1ccc(Cl)cc1)C(C)(C)C
InChIKey: RWYPEHJDGDAIMY-BJKOFHAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 562.14, ALogP 3.47, HBA 6, HBD 2, PSA 122.61, QED 0.23
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(C#N)cc1F
InChIKey: NODQNHSJMFELTR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 70360 nM (pChEMBL 4.150000095367432)
Descriptors: MW 427.48, ALogP 5, HBA 4, HBD 2, PSA 70.07, QED 0.47
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(N3CCOCC3)c2)n1)c1nccs1
InChIKey: YEQKVHMVTSMQCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 11.52 nM (pChEMBL 7.940000057220459)
Descriptors: MW 528.64, ALogP 3.51, HBA 11, HBD 2, PSA 104.46, QED 0.38
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1
InChIKey: WVPYFMMXLCNPQI-RZQQEOIVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 428.55, ALogP 3.02, HBA 5, HBD 0, PSA 72.91, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: KDCNRZHAQPRQHC-GQUAHRSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1064.35
Compound (SMILES): Clc1ccc(Nc2nc(-c3nc(-c4ccccc4)cs3)cs2)cc1
InChIKey: CCGQETNDZUSLTK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-O-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.9, ALogP 6.33, HBA 5, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): COc1ccc(C2(CNC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
InChIKey: SGGWPTVIXDFUJD-HHHXNRCGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 570.65, ALogP 5.23, HBA 6, HBD 4, PSA 151.28, QED 0.15
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4sc(NCC(F)F)nc4cc3Cl)n(Cc3cc(F)c(F)c(F)c3)c2=O)n1
InChIKey: ONUHFYYKTFGYTA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 613.96, ALogP 3.73, HBA 12, HBD 2, PSA 124.55, QED 0.19
Compound (SMILES): CC(NS(=O)(=O)c1cccc(S(=O)(=O)F)c1)c1cccc(S(N)(=O)=O)c1
InChIKey: IYQRWRBURPHFRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.48, ALogP 1.03, HBA 6, HBD 2, PSA 140.47, QED 0.67
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3cc4cc[nH]c4cc3C)c3c(N)ncnc32)CC1
InChIKey: JRFCNSBOHGYDLB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 273.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 417.52, ALogP 3.51, HBA 6, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccc(C)cn2)cc1
InChIKey: UKIIONXOSPODBR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 368.41, ALogP 4.5, HBA 5, HBD 2, PSA 88.52, QED 0.69
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccccc1
InChIKey: RAQKNQGJRDRXAH-SFTDATJTSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 455.99, ALogP 2.09, HBA 4, HBD 5, PSA 106.11, QED 0.16
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: ZRSILAUGDKDGPL-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.6, ALogP 4.41, HBA 6, HBD 1, PSA 100.43, QED 0.37
Compound (SMILES): O=C(COc1cccc(I)c1)c1ccc(O)cc1
InChIKey: YXUZANBZNFYSRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.14, ALogP 3.26, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(OC)c(c2)OC/C=C\CN3)CC1
InChIKey: HQMSWMADUGUYFF-SAGPEPNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 551.69, ALogP 3.34, HBA 9, HBD 4, PSA 129.74, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(C1CCCOCC1)CC2
InChIKey: DHQWBJLVVAYRSW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.48, ALogP 3.9, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3Cl)cs2)c1
InChIKey: PSSVDZCPCZMRAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 454.94, ALogP 4.27, HBA 8, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): Nc1nc(-c2ccc(Oc3ccc(Cl)cc3)cc2)co1
InChIKey: AVRDEJWGVIEJDJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.72, ALogP 4.37, HBA 4, HBD 1, PSA 61.28, QED 0.78
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ncc(Br)cn2)s1
InChIKey: ZFKUWALKWHPCGV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 616.61, ALogP 6.34, HBA 8, HBD 1, PSA 106.84, QED 0.22
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: KFPHTHZZLMHALF-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 476.96, ALogP 4.53, HBA 5, HBD 1, PSA 85.67, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(CC5CC5)n(-c5cccc(-c6cnccn6)n5)c4n3)cc2)CC1
InChIKey: OWOWGUPGBPKRHH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.63, ALogP 3.34, HBA 11, HBD 1, PSA 109.89, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cnc4nc3Nc3ccc(C#N)c(c3)OC/C=C\CN4)cc2)CC1
InChIKey: PHLXDZNTGVMWGX-IHWYPQMZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 496.58, ALogP 3.46, HBA 9, HBD 3, PSA 118.44, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(Br)cc1[N+](=O)[O-])c1cc(=O)[nH]c2ccccc12
InChIKey: KFFVXVXATZDEKJ-YADHBBJMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 598.45, ALogP 3.82, HBA 7, HBD 3, PSA 146.67, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: KQAFSYXROGCRFB-LKZWIQFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1056.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KBFIWYBELPJJNL-OXNKRTJPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.432 nM (pChEMBL 9.369999885559082)
Descriptors: MW 3927.36
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCC)nn1
InChIKey: LORNJYMBXQTKAS-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 372.51, ALogP 2.77, HBA 6, HBD 2, PSA 72.2, QED 0.39
Compound (SMILES): CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2ncnc(N)c21
InChIKey: WUGRJLQBWTXFSQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.48, ALogP 4.73, HBA 6, HBD 1, PSA 86.27, QED 0.45
Compound (SMILES): Cc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1C
InChIKey: CQKQWWHEDKNMHH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 334.38, ALogP 4.51, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cc(Cl)cc(C(=O)OC)c1
InChIKey: KYYCJOIQZIGVOH-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.21, ALogP 3.01, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)C1=O)NCC(F)(F)F
InChIKey: BXIQSHSRUREBOZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: In Vitro Binding Assay for DDR1: This assay is based on the intracellular domain of the DDR1 protein which contains the kinase active site. The recombinant protein additionally carries a GST-tag that can be recognized by an Eu-labeled anti-GST antibody. A tracer compound binding to the active site is labeled with a dye so that a FRET donor acceptor pair can be formed. Excitation energy absorbed by the Europium complex (350 nm flash light or pulsed laser) is transferred to a suitable fluorescent dye, if it is in close proximity. Compounds binding competitively with the tracer molecule will displace the bound tracer molecules and reduce the FRET signal in a dose dependent manner. Due to the long lifetime of the Eu excited state, the emission of the donor and the acceptor can be measured in time-gated mode such that most of the intrinsic fluorescence contributions have already decayed. This results in high sensitivity, excellent reproducibility and high data quality. This sensitive detection method enables protein concentrations below 20 nM.Protein, tracer and labeled antibody were obtained from commercial sources. The assay was performed in 384 low volume microtiter-plates with a final volume of 15 μl. Dose response curves were generated from 16 compound dilutions in DMSO as solvent compound dilutions, a solution containing protein and labeled antibody, and a solution containing the tracer which is added in the last step. The fluorescence of donor and acceptor were then measured after one hour incubation at room temperature. Every assay run was quality-controlled with dose response curves for two reference compounds.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 514.51, ALogP 2.52, HBA 5, HBD 2, PSA 101.64, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1)C(F)(F)F
InChIKey: KYPQUQARPVLCEI-SANMLTNESA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of human ULK1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 571.67, ALogP 6.31, HBA 7, HBD 1, PSA 71.76, QED 0.26
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cnc2ccccc2c1
InChIKey: CIOZNNWTIBDRNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 373.5, ALogP 4.27, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)c2nc3ccc(O)cc3s2)cc(OC)c1
InChIKey: ODVXUOUNGNGKFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.39, ALogP 2.95, HBA 6, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): CC(=O)N1c2nc(=O)cc(C)n2C(c2ccc(Br)cc2)N1C(C)=O
InChIKey: ILZXBPMEYIPBJP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.23, ALogP 1.99, HBA 5, HBD 0, PSA 75.51, QED 0.75
Compound (SMILES): CCNc1nc(-c2ccc(I)cc2)nc2ccccc12.Cl
InChIKey: UQJFLVXUIHMERE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 85.83 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.21, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)Oc2cccc(c2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GBWLZSRRLJETHI-YDPTYEFTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2ccc(O)cc2s1
InChIKey: RTHDXBQJQNFJNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 318.79, ALogP 3.59, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NO)cc2-c2ccc(Br)cc2)cc1
InChIKey: PTFKJKDLVYDZQN-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.22, ALogP 3.73, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: WATKGMKCAIGMPQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.59, ALogP 5, HBA 7, HBD 2, PSA 114.95, QED 0.34
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(COCc3c(-c5c(F)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: QGGCAKYVNZTPQZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 787.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 600.09, ALogP 7.67, HBA 7, HBD 1, PSA 88.69, QED 0.22
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1
InChIKey: QUCVXIHKWBYLLK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 381.44, ALogP 5.12, HBA 4, HBD 0, PSA 50.75, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccco2)C(=O)c2ccccc2)cc1
InChIKey: BFCCVBYNGWNEDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.37, ALogP 3.24, HBA 4, HBD 2, PSA 82.78, QED 0.53
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4cc[nH]c4c3)c3c(N)ncnc32)CC1
InChIKey: YRIGTMXOVORFBW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 3.21, HBA 6, HBD 2, PSA 105.72, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)OCC2CCCCC2)C1c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: AHDDBDXROLQGKL-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 522.55, ALogP 5.31, HBA 7, HBD 1, PSA 103.4, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2nc(Nc3ccnn3C)ncc2Cl)cs1
InChIKey: CZWWYXACLGSDDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 454.94, ALogP 4.27, HBA 8, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): O=C(O)c1csc2cc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)ccc12
InChIKey: ZDKVIIRUWCGPBC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 663.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 597.56, ALogP 8.65, HBA 6, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): O=C(NCCN1CCOCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: VNICQZZSSGSRQN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 558.47, ALogP 2.61, HBA 6, HBD 2, PSA 97.98, QED 0.48
Compound (SMILES): COc1cc(F)cc(-c2nn(CCC3CCN(C(C)=O)CC3)c3ncnc(N)c23)c1
InChIKey: CQAYUPCUUUUMMN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 429.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 412.47, ALogP 2.87, HBA 7, HBD 1, PSA 99.16, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CC(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIKey: PEBRRSVBWOVTAY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 749.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.49, ALogP 3.42, HBA 7, HBD 2, PSA 114.95, QED 0.53
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3coc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: AYGKVHIEHBYURK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 682.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.47, ALogP 3.47, HBA 7, HBD 1, PSA 103.07, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc3nccc(C(=O)N4CCC[C@H]4CNS(=O)(=O)C(F)(F)F)c3c2)cc1
InChIKey: WSBDLTQPXJLRPM-SFHVURJKSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 477.51, ALogP 4.25, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CN(CCCO[C@H]1C[C@H](Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
InChIKey: CKFOAVDINFHZIR-IQDGXFAKSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 872.95, ALogP 6.04, HBA 12, HBD 4, PSA 188.09, QED 0.09
Compound (SMILES): O=C(Nc1cc(O)ccc1O)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIKey: YWPVNMKWSFMMGM-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation inhibition ratio by measuring relative fluorescence intensity measured after 3 days by ThT F1 based assay relative to control
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.3, ALogP 3.76, HBA 4, HBD 4, PSA 98.24, QED 0.42
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Br)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIKey: LURGOHUCQQEPPY-CSRAAECXSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.42, ALogP 3.38, HBA 7, HBD 0, PSA 116.05, QED 0.23
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cnccn1
InChIKey: HKASPIKWGUTHRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 324.43, ALogP 2.51, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1cccc(C#N)c1)c1cc(Cl)ccc21
InChIKey: NTRLICJIJRZEAP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 348.79, ALogP 3.89, HBA 5, HBD 0, PSA 63.61, QED 0.55
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@H]1C
InChIKey: BQMYAAKMHSSXAE-RLWLMLJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 533.63, ALogP 5.12, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(-c2ccc(O)cc2)c2oc3ccccc3c12
InChIKey: XEAMEASDPYWPFV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.28, ALogP 5.19, HBA 3, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=CC3=O)c12
InChIKey: SYOVDIQSOQYKHR-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 1334 nM (pChEMBL 5.880000114440918)
Descriptors: MW 352.38, ALogP 2.62, HBA 7, HBD 1, PSA 84.42, QED 0.73
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: FPZAWVXEZSJIHA-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.52, ALogP 3.79, HBA 7, HBD 1, PSA 128.81, QED 0.2
Compound (SMILES): C1=CC2C=C3c4cc5c(cc4NCC[N+]3=CC2S1)OCO5.[Cl-]
InChIKey: NLZQKTJBLSBIHA-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 299.38, ALogP 2.52, HBA 4, HBD 1, PSA 33.5, QED 0.75
Compound (SMILES): COc1cccc2c1/C(=C/c1ccc3[nH]cnc3c1)C(=O)N2
InChIKey: RQCDZJBGJCMBNC-XFFZJAGNSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 291.31, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@H]1CCC(=O)N1CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PJRNMXOGBIHZFJ-SGQYCBJISA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 588.72, ALogP 0.92, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1cccc(c1)OC/C=C\CN2
InChIKey: SJUUEGDACCVJFO-ARJAWSKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.4, ALogP 2.72, HBA 6, HBD 3, PSA 88.17, QED 0.73
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIKey: PJQPJBHSQOYUNS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.92, ALogP 5.65, HBA 2, HBD 2, PSA 48.13, QED 0.45
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cccs2)CC1=O
InChIKey: PNTAIVSJCZPWEL-BENRWUELSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 292.4, ALogP 1.8, HBA 5, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CCCNC(=O)c1ccc(N2CC[N+](CC)(CC)CC2)cc1.[I-]
InChIKey: TWGXKAZQBLBZFU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.46, ALogP 2.5, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(CCCCNC(=O)Nc1ccccc1)NC(=O)Nc1ccc(SC)cc1)CC2
InChIKey: GULHSERQOZGAIT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 605.76, ALogP 5.49, HBA 6, HBD 4, PSA 121.03, QED 0.16
Compound (SMILES): CCCCCCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: ZBMUUQXIFSVFNJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 332.49, ALogP 2.64, HBA 4, HBD 2, PSA 47.61, QED 0.54
Compound (SMILES): CCN1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(C1CCOCC1)CC2
InChIKey: ZJBNHHVHVYQKMM-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.45, ALogP 3.51, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCCS2(=O)=O)nc(-c2cccc3[nH]ccc23)n1
InChIKey: LGTFMDJABIKZOO-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.5, ALogP 2.39, HBA 6, HBD 1, PSA 91.42, QED 0.71
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cnn2cc(F)cnc12
InChIKey: KDUNYRYIQJYBAL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 451.46, ALogP 2.77, HBA 9, HBD 1, PSA 107.94, QED 0.5
Compound (SMILES): COCCC(C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIKey: PFAQHODPXFJTHH-DJHGOXGWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 529.61, ALogP 2.91, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc([S+]([O-])CC(=O)OCCCO)c([N+](=O)[O-])c2)CCN1c1cccc(Cl)c1
InChIKey: ULEIXDWCYXFBPG-JKEGAWOSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524, ALogP 2.63, HBA 8, HBD 1, PSA 136.28, QED 0.17
Compound (SMILES): O=C(c1ccnc2ccc(C3CC3)cc12)N1CCC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: XQQJMZIMHMGOOZ-AWEZNQCLSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.45, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(O)CCOC(C)(C)C2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: ABEDZDGCBCMFHU-CKAQCJTGSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.49, ALogP 2.15, HBA 8, HBD 2, PSA 101.32, QED 0.68