lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP7 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: FEZCHKAGMYXVNX-QVYJARAXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.45, ALogP 2.26, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: KDJWESNUVQMZGH-DEOSSOPVSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Displacement of Biotin-p53K381acK382me2 from CDYL2 (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.64, ALogP 3.09, HBA 6, HBD 2, PSA 111.87, QED 0.51
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-DVTVXSLWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from adrenergic alpha 2A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp Q1193A mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 483.4 +/- 17.2 nM)
Measurement: IC50 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): COCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIKey: HETNKTFSCIEHQT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 20 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.33, ALogP 1.75, HBA 9, HBD 1, PSA 116.94, QED 0.59
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)/C=C/C(=O)c3ccccc3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: SVOBFVUBHRQGSD-BUHFOSPRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 480.57, ALogP 5.03, HBA 7, HBD 2, PSA 101.8, QED 0.26
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[n-]c(=O)c4ccccc43)ccc2F)CC1=O.[Na+]
InChIKey: HBKQJEOJZXXHOE-UHFFFAOYSA-M
Target: Protein mono-ADP-ribosyltransferase PARP8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N3A8
Assay: Inhibition of PARP8 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.6
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human KOR assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(=O)O
InChIKey: ZNUFCVFEZWEKRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged SHP1 PTP domain (unknown origin) using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 33390 nM (pChEMBL 4.480000019073486)
Descriptors: MW 398.5, ALogP 5.81, HBA 3, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): COc1cccnc1N1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: BSQJXUKPWMUTBT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 368.51, ALogP 3.45, HBA 6, HBD 0, PSA 41.49, QED 0.67
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC
InChIKey: HRKJFKJZUNJKNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 405.46, ALogP 3.19, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): Cc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: RKWPOXKBYLPBIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCN(C)CC5)CC4)cc3OC)c12
InChIKey: USHOEMKGQVRKSK-QFIPXVFZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.74, ALogP 3.1, HBA 11, HBD 3, PSA 130.48, QED 0.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCN)C(N)=O
InChIKey: BWHJRWURSRZJHZ-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: LHDKPFSHXFFALR-HDICACEKSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K (unknown origin) by HTRF assay
Measurement: IC50 = 91.62 nM (pChEMBL 7.039999961853027)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CO)cc4ccccc43)CC2)CC1
InChIKey: MNCLQFXBMWGDDJ-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.54, ALogP 4.99, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CC2)c1Cl
InChIKey: VWTCRTQGMATJRY-HCGLCNNCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 505.11, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cc3scnc3cn2)C(=O)N1
InChIKey: HYHBXFRSVBXAGH-OTUTYVNSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CCCC[C@H](NC(C)=N)C(=O)N[C@@H]1NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KWBYYFKCXHSTPA-OUZQGACWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R stably overexpressing in HEK293 cells assessed as intracellular acumulation of cAMP level incubated for 30 mins measured by microbeta 2 microplate counter analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 981.18, ALogP -0.55, HBA 11, HBD 15, PSA 371.97, QED 0.04
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C4CCOCC4)C5)cc3OC)c12
InChIKey: XESJWGJLVUUJSX-QHCPKHFHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.76, ALogP 3.96, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: WBMJNGGUHCHFHY-YTCZSSRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.34, ALogP 4.14, HBA 10, HBD 1, PSA 140.61, QED 0.36
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 (unknown origin) by filter binding method
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: OAPOXUNWFDOPIW-FSWNHCJHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1362.61
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: DBAYOMQZYDSJKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) by FRET assay
Measurement: IC50 = 3258 nM (pChEMBL 5.489999771118164)
Descriptors: MW 438.53, ALogP 4.19, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: YEZMGVBTPDYRPO-WSVATBPTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NCC(F)(F)F)c(OC)c2)cn1
InChIKey: XGEBOBAOVSOQCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 473.46, ALogP 4.22, HBA 7, HBD 1, PSA 83.2, QED 0.43
Compound (SMILES): O=C1NC(N[C@@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-YMDFIQGPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): COC[C@@H](C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: QLSJFVSWCVEOMO-OAHLLOKOSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of EIF2AK3 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.69, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccc(F)cc23)c1
InChIKey: KDWNVZXLHSMELQ-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of human wild type partial length SLK (S14 to A307 residues) expressed in bacterial expression system by KINOMEscan analysis
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.58, ALogP 5.13, HBA 7, HBD 3, PSA 85.42, QED 0.31
Compound (SMILES): O=C1NC(NC(CF)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWKADHBOXYDZFU-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.42, ALogP 3.42, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: CRLZRGXSDBAEFD-HUUCEWRRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: ITC (RXRA)
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 441.33, ALogP 6.23, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP7 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: FEZCHKAGMYXVNX-QVYJARAXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.45, ALogP 2.26, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: KDJWESNUVQMZGH-DEOSSOPVSA-N
Target: M-phase phosphoprotein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99549
Assay: Displacement of Biotin-p53K381acK382me2 from MPP8 chromodomain (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.64, ALogP 3.09, HBA 6, HBD 2, PSA 111.87, QED 0.51
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-DVTVXSLWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY600135 from 5-HT1A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp L1113A mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 590 +/- 14.2 nM)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): COCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIKey: HETNKTFSCIEHQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.33, ALogP 1.75, HBA 9, HBD 1, PSA 116.94, QED 0.59
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from D1 receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human Histamine H1 receptor assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(=O)O
InChIKey: ZNUFCVFEZWEKRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 40710 nM (pChEMBL 4.389999866485596)
Descriptors: MW 398.5, ALogP 5.81, HBA 3, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC
InChIKey: HRKJFKJZUNJKNU-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 405.46, ALogP 3.19, HBA 7, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): Cc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: RKWPOXKBYLPBIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCN(C)CC5)CC4)cc3OC)c12
InChIKey: USHOEMKGQVRKSK-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 5 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.74, ALogP 3.1, HBA 11, HBD 3, PSA 130.48, QED 0.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCN)C(N)=O
InChIKey: BWHJRWURSRZJHZ-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: LHDKPFSHXFFALR-HDICACEKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CC2)c1Cl
InChIKey: VWTCRTQGMATJRY-HCGLCNNCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.11, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cc3scnc3cn2)C(=O)N1
InChIKey: HYHBXFRSVBXAGH-OTUTYVNSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C4CCOCC4)C5)cc3OC)c12
InChIKey: XESJWGJLVUUJSX-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 5 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.76, ALogP 3.96, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: WBMJNGGUHCHFHY-YTCZSSRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using methionine as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.34, ALogP 4.14, HBA 10, HBD 1, PSA 140.61, QED 0.36
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4 (unknown origin) by filter binding method
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: OAPOXUNWFDOPIW-FSWNHCJHSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Inhibition of rat alpha6/alpha3beta2beta3 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1362.61
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: YEZMGVBTPDYRPO-WSVATBPTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NCC(F)(F)F)c(OC)c2)cn1
InChIKey: XGEBOBAOVSOQCV-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 771.8 nM (pChEMBL 6.110000133514404)
Descriptors: MW 473.46, ALogP 4.22, HBA 7, HBD 1, PSA 83.2, QED 0.43
Compound (SMILES): O=C1NC(N[C@@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-YMDFIQGPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): COC[C@@H](C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: QLSJFVSWCVEOMO-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U5
Assay: Inhibition of MAP3K2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.69, QED 0.36
Compound (SMILES): O=C1NC(NC(CF)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWKADHBOXYDZFU-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.42, ALogP 3.42, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: CRLZRGXSDBAEFD-HUUCEWRRSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Hybrid reporter gene assay (RXRA) (These test systems rely on a chimera receptor containing only the ligand binding domain of the nuclear receptor in which is fused to the DNA binding domain from the yeast receptor Gal4. HEK293T cells)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.33, ALogP 6.23, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Inhibition of N-terminal 6 His-MBP tagged human PARP6 expressed in Sf21 cells incubated for 18 hrs in presence of NAD+
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: FEZCHKAGMYXVNX-QVYJARAXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.45, ALogP 2.26, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: KDJWESNUVQMZGH-DEOSSOPVSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Antagonist activity at nanoluc-tagged 53BP1 tandem tudor domain (unknown origin) transfected in HEK293T cells assessed as inhibition of 53BP1-H4 peptide interaction by nanoBRET assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 526.64, ALogP 3.09, HBA 6, HBD 2, PSA 111.87, QED 0.51
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-DVTVXSLWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp C1227A mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 352.1 +/- 30.6 nM)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): COCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIKey: HETNKTFSCIEHQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.33, ALogP 1.75, HBA 9, HBD 1, PSA 116.94, QED 0.59
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human Histamine H3 receptor assessed as inhibition constant
Measurement: Ki = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): Cc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: RKWPOXKBYLPBIG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCN(C)CC5)CC4)cc3OC)c12
InChIKey: USHOEMKGQVRKSK-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.74, ALogP 3.1, HBA 11, HBD 3, PSA 130.48, QED 0.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCN)C(N)=O
InChIKey: BWHJRWURSRZJHZ-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity to mouse MC4R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: LHDKPFSHXFFALR-HDICACEKSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 alpha (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CC2)c1Cl
InChIKey: VWTCRTQGMATJRY-HCGLCNNCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.11, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2cc3scnc3cn2)C(=O)N1
InChIKey: HYHBXFRSVBXAGH-OTUTYVNSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCC5(CC4)CN(C4CCOCC4)C5)cc3OC)c12
InChIKey: XESJWGJLVUUJSX-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with compound followed by substrate addition at 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.76, ALogP 3.96, HBA 11, HBD 3, PSA 136.47, QED 0.31
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: WBMJNGGUHCHFHY-YTCZSSRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition and measured after 5 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.34, ALogP 4.14, HBA 10, HBD 1, PSA 140.61, QED 0.36
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)C1
InChIKey: CMFVTAHMZDUCJB-GOSISDBHSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin) by filter binding method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.52, ALogP 4.13, HBA 7, HBD 2, PSA 98.74, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: OAPOXUNWFDOPIW-FSWNHCJHSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1362.61
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: YEZMGVBTPDYRPO-WSVATBPTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): O=C1NC(N[C@@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BBCSUMURJUYILA-YMDFIQGPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): COC[C@@H](C)OC(=O)Cc1ccc(Nc2cc(Nc3ccccc3OC)c(C(N)=O)cn2)nc1
InChIKey: QLSJFVSWCVEOMO-OAHLLOKOSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 phosphorylation in human abdominal skin upto 2.5 % administered topically as ointment treated for 24 hrs followed by removal of ointment and stratum corneum and subsequently stimulated with IL-4/IL-13 measured after 3 hrs
Measurement: IC50 ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 465.51, ALogP 3.19, HBA 9, HBD 3, PSA 137.69, QED 0.36
Compound (SMILES): O=C1NC(NC(CF)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BWKADHBOXYDZFU-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.42, ALogP 3.42, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIKey: CRLZRGXSDBAEFD-HUUCEWRRSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Hybrid reporter gene assay (RXRB) (These test systems rely on a chimera receptor containing only the ligand binding domain of the nuclear receptor in which is fused to the DNA binding domain from the yeast receptor Gal4. HEK293T cells)
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 441.33, ALogP 6.23, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(N)n12
InChIKey: FSNNMBVVDWKKCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS1 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 250.28, ALogP 1.54, HBA 7, HBD 1, PSA 74.67, QED 0.75
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: FEZCHKAGMYXVNX-QVYJARAXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 356.45, ALogP 2.26, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-DVTVXSLWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1ccc(-c2ccccc2)c(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: HEPZPDOHSGVKLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human dopamine D4 receptor transfected in HEK293T cells co-transfected with Galpha-qi assessed as activation of GPCR-mediated receptor signaling incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCNCc3ccccc3)cc2)oc2ccccc12
InChIKey: JIFJFNBTQSCGBM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at human P-gp Q1193F mutant expressed in HEK293FT cells assessed as reversal of P-gp mediated PTX resistance by measuring paclitaxel IC50 incubated for 5 days by MTS assay (Rvb = 453.6 +/- 14.8 nM)
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.49, ALogP 4.65, HBA 5, HBD 1, PSA 60.7, QED 0.38
Compound (SMILES): COCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIKey: HETNKTFSCIEHQT-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56528
Assay: Inhibition of mouse CD38
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 409.33, ALogP 1.75, HBA 9, HBD 1, PSA 116.94, QED 0.59
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
InChIKey: SVPFZRJDQVOOKQ-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: PBFDUYRSNDQIDN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta 2 adrenergic receptor assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): Cc1ccc2nc(CCCN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: RKWPOXKBYLPBIG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): COC[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-XKBFBRDOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCN)C(N)=O
InChIKey: BWHJRWURSRZJHZ-FKWFRFQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Antagonist activity at mouse MC5R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 785.69, ALogP 0.29, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: LHDKPFSHXFFALR-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells assessed as inhibition of channel current amplitude by whole cell patch clamp analysis
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CCc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4ccnc5ccccc45)CC3)CC2)c1Cl
InChIKey: VWTCRTQGMATJRY-HCGLCNNCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 505.11, ALogP 5.95, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: WBMJNGGUHCHFHY-YTCZSSRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 789.34, ALogP 4.14, HBA 10, HBD 1, PSA 140.61, QED 0.36