lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](CC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccccc1
InChIKey: YRRYGKYWFQIDQT-KRWDZBQOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.94, ALogP 3.6, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccc(Cl)cc4)CC3)nc12
InChIKey: RXTULVQDENSOBU-ZIKNSQGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.78, ALogP 6.75, HBA 3, HBD 1, PSA 36.36, QED 0.48
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(COC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: IPPGGAXXAKWHHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1053.66
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(CF)OC(N)=N3)c2)nc1
InChIKey: YKVUIYQUEOTKCQ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.36, ALogP 2.29, HBA 7, HBD 2, PSA 111.72, QED 0.81
Compound (SMILES): C#CCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: TXKCDCFEHZVGFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 250.3, ALogP 3.14, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN(C)C)ccc3c2=O)CC1)c1ccccc1
InChIKey: VCWKVYPZWOOKGB-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.65, ALogP 2.83, HBA 7, HBD 2, PSA 107.77, QED 0.45
Compound (SMILES): Cn1nc(O)c(C(=O)O)n1
InChIKey: YTDMIQCYQDDGJY-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of recombinant Plasmodium falciparum LDH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 143.1, ALogP -0.78, HBA 5, HBD 2, PSA 88.24, QED 0.54
Compound (SMILES): CCN(CC)CC(=O)N(CCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OC(C)(C)C(=O)OC)c1
InChIKey: BITCYEPATFUHRL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.75, ALogP 4.06, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2ccc3cnc(C)n3c2)Cn2nnnc2N1C
InChIKey: IDLJZJYCZJIZHR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 0.99, HBA 8, HBD 1, PSA 93.24, QED 0.76
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)cc1
InChIKey: OBFNRHVCOJRWIM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 420.46, ALogP 2.21, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): O=C1CC2CCCc3ccsc3C2=NN1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: BSRISIKVNVNLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]SB269970 from human 5-HT7 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 450.65, ALogP 4.24, HBA 5, HBD 0, PSA 39.15, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(c1ccccc1)c1ccccc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IGGPMVOPJOJOOJ-OZGUNAFCSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Photo-oxygenation mediated inactivation of human recombinant Myostatin expressed in Escherichia coli cells photoirradiated for 30 mins using LED followed by incubation with luciferase reporter transfected HEK293 cells for 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 3547.8
Compound (SMILES): COc1ccc(C(=O)c2cccc(Cn3ccnc3)c2)cc1
InChIKey: FYPDRZWNQJOGAA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 292.34, ALogP 3.17, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1Cc2ccccc2CC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)C1=O)C(=O)O
InChIKey: YCAYKFUAMUWLIJ-XRVYRRKFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1032.17
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C(F)(F)F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C\c3ccccc3)C[C@@H]12
InChIKey: WBWXEMJWGYLJBF-KCKDAAEPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 7112.14 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.56, ALogP 6.77, HBA 3, HBD 0, PSA 43.37, QED 0.35
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: ATQZQZVXRCSALL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 629.85, ALogP 5.43, HBA 8, HBD 0, PSA 78.22, QED 0.21
Compound (SMILES): CCCCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: TWSVBZORGBDMKX-IXBCVXAVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 76.03 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.56, ALogP 6.06, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(NCC2CC2)c1-c1ccc(O)cc1
InChIKey: KLDCIEHXZJEFOC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.46, ALogP 5.21, HBA 4, HBD 3, PSA 65.38, QED 0.56
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)c(Br)c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HNJIHVJEXHLYFR-NGNRVXSZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 988, ALogP 6.51, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCCO1
InChIKey: LVRUKRLHASLAAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 294.31, ALogP 2.43, HBA 5, HBD 1, PSA 62.66, QED 0.92
Compound (SMILES): CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cn1C.O=C[O-].O=C[O-]
InChIKey: RWBNAIVMMLTXPW-VHJJEESRSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M1 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 602.82, ALogP 5.17, HBA 5, HBD 0, PSA 72.49, QED 0.08
Compound (SMILES): N=C(N)N/N=C/c1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1
InChIKey: JEAOPIFQAGJVBO-UFFVCSGVSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.25, ALogP 3.32, HBA 3, HBD 4, PSA 102.94, QED 0.32
Compound (SMILES): CC[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)nc12
InChIKey: HVOHXBGDKYDBQD-MAUKXSAKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 incubated for 3 hrs by caliper analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 456.51, ALogP 1.82, HBA 10, HBD 2, PSA 143.05, QED 0.45
Compound (SMILES): CC(C)n1c2ccccc2c2cc[n+](-c3ccccc3)cc21
InChIKey: OHPSPRKKTRQQNU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.39, ALogP 4.65, HBA 1, HBD 0, PSA 8.81, QED 0.47
Compound (SMILES): COc1cc(CC2C(=O)Nc3ccccc32)ccc1O
InChIKey: IMVRROIQNCZQNE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as diphenolase activity incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 59710 nM (pChEMBL 4.21999979019165)
Descriptors: MW 269.3, ALogP 2.68, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: RPHVMFRTJONQHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) by kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 3.76, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCc3cccc(Cl)c3)nc2C2(CCCCC2)C1(C)C
InChIKey: QMPZDUZCXNFISC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.95, ALogP 5.23, HBA 5, HBD 1, PSA 84.42, QED 0.7
Compound (SMILES): CCN(C)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC(C)C)c1F
InChIKey: VQWNMQQAVRHLKP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 227.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 622.74, ALogP 4.2, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): CO[C@@H]1O[C@H](CNCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: OJMQDZDMPZPFLW-PMFUCWTESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 539.76, ALogP 6.13, HBA 7, HBD 2, PSA 73.87, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(C(=O)NCc2ccccc2)c(F)cc1Cl
InChIKey: ITITYHGGDRTQCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.85, ALogP 4.97, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): c1ccc(Oc2ccc(-c3cc(N4CC(CN5CCCC5)C4)c4nonc4c3)cc2)cc1
InChIKey: WCBCEVVXXRCYCX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.52, ALogP 5.21, HBA 6, HBD 0, PSA 54.63, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: FFFNOSBBXSHTRS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal 31 residues truncated FTO (unknown origin) demethylase activity using m6A containing ssRNA as substrate incubated for 1 hr by LC-MS analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 389.36, ALogP 3.62, HBA 6, HBD 3, PSA 105.09, QED 0.55
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)(F)CO)c5F)nc(C)nc4cc3OC[C@H]2C1
InChIKey: RSPVPSCYTHCDDW-RHSMWYFYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 515.54, ALogP 3.76, HBA 7, HBD 2, PSA 90.82, QED 0.53
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H](C3(F)CNC3)O2)cc1
InChIKey: NELXELZKPITJOZ-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.42, ALogP 2.84, HBA 4, HBD 1, PSA 36.86, QED 0.88
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)CCc3ccccc3)ccc21
InChIKey: FSBRSRVOGKYAEO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.86, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3cc(Cl)cc(Cl)c3)c2c1
InChIKey: FFDXIQOMIIYPIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.29, ALogP 5.72, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCCCN(CC(N)=O)C1=O
InChIKey: WTSWCLJTDBQZOR-QUQVWLGBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 12939 nM (pChEMBL 4.889999866485596)
Descriptors: MW 890.06, ALogP -4.05, HBA 11, HBD 14, PSA 404.89, QED 0.02
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(CC)CNS(=O)(=O)C3CC3)c2C#N)cc1
InChIKey: BLCOUIKFZMXMJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.68, ALogP 5.51, HBA 7, HBD 2, PSA 117, QED 0.26
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21
InChIKey: OJRJQQTWIVRYBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.54, ALogP 5.34, HBA 4, HBD 1, PSA 79.62, QED 0.44
Compound (SMILES): CC1Oc2ccc(I)cc2C=C1[N+](=O)[O-]
InChIKey: METHPNABYUCZBM-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 317.08, ALogP 2.69, HBA 3, HBD 0, PSA 52.37, QED 0.45
Compound (SMILES): O=C(O)CCCCCN1N=C2c3ccsc3CCC2CC1=O
InChIKey: RIFSLSUVLWGXCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of ALR2 in pig lens using D,L-glyceraldehyde as substrate preincubated for 4 mins in presence of NADPH followed by substrate addition and measured after 4 mins by spectrophotometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.41, ALogP 2.89, HBA 4, HBD 1, PSA 69.97, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: RWLNJGLDTGWIJN-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 635.82, ALogP 4.41, HBA 7, HBD 2, PSA 86.38, QED 0.47
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(C)cc3C)n2)cc(N2CCCC2=O)c1
InChIKey: RRIMUXBDHPQTDG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 446.56, ALogP 3.74, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CCCN(C)C
InChIKey: VUQWLQBFZLXNLL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.73, ALogP 3.99, HBA 8, HBD 2, PSA 113.68, QED 0.23
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1cccnc1
InChIKey: AHKWDHWEVOFKRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 410.52, ALogP 3.8, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC([N+]3(C)CCCC3)CC2)c(C)c1
InChIKey: CSLOOASRIMZQEA-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP (unknown origin)
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.54, ALogP 3.01, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: VXPBKBZDEOPSBE-PTXZYOPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1188.3
Compound (SMILES): COC(=O)CSCCCN1c2ccccc2Sc2ccccc21
InChIKey: WTBKZYHFRMEFJP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.49, ALogP 4.59, HBA 5, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)[nH]cc(-c2ccccc2)c1=O)Nc1ccc(Br)cc1
InChIKey: PRAJYWRFOREGSM-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.23, ALogP 2.6, HBA 4, HBD 2, PSA 83.96, QED 0.71
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCNCc1cccc(CC(=O)OC)c1
InChIKey: OFMDRXOBFRPNIK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.57, ALogP 3.41, HBA 7, HBD 3, PSA 102.16, QED 0.34
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)NCCCCCC
InChIKey: AUMOBUOJKRIRHO-URCZPOCCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 845.1, ALogP 5.8, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1
InChIKey: JVKIXSZMERZEPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.82, ALogP 5.8, HBA 3, HBD 1, PSA 37.81, QED 0.65
Compound (SMILES): O=C(NC1CCS(=O)(=O)C2COCCC12)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: GXVDERIGDLIESV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 538.46, ALogP 3.83, HBA 9, HBD 1, PSA 128.5, QED 0.45
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)c(Br)c3[C@]1(C)CCN2Cc1ccccc1
InChIKey: WHEMVNOXXPKYIS-DAESXHAQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 386.33, ALogP 4.88, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2
InChIKey: PTJHYSBTEDYVLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 386.27, ALogP 1.12, HBA 4, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(C)=O)CC3)n2)c1
InChIKey: SVBLRLWYPNYOPQ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 11.52 nM (pChEMBL 7.940000057220459)
Descriptors: MW 477.61, ALogP 2.7, HBA 8, HBD 2, PSA 99.42, QED 0.48
Compound (SMILES): CCN1C(=O)C2CCCCN2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: VQIVHWGDIULCEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 2.74, HBA 4, HBD 1, PSA 65.54, QED 0.91
Compound (SMILES): COC(=O)c1cc2c(O)cc(C(F)(F)F)cc2o1
InChIKey: ADAREEGFFYODDY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using 2-aminobenzoyl-SVTLQSG-Tyr(NO2)-R as substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 260.17, ALogP 2.94, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): O=C([C@H]1CC[C@@H](n2cc(-c3ccccc3O)nn2)C1)N1CCC(F)(F)C1
InChIKey: WGYWVOKXLDCVLL-QWHCGFSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 30 mins by spectroscopic analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.38, ALogP 2.86, HBA 5, HBD 1, PSA 71.25, QED 0.91
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(F)cc4c32)N1
InChIKey: HDRGJVBNKICLJR-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 313.29, ALogP 0.6, HBA 4, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCc3ccccc3)cc2C2(CCCCC2)C1(C)C
InChIKey: BSAZESPVUDALCT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 407.51, ALogP 5.18, HBA 4, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): Nc1ccc(F)cc1C1=NNC(S)NC1=O
InChIKey: PQDZJWQFZPNLLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 240.26, ALogP 0.04, HBA 5, HBD 4, PSA 79.51, QED 0.41
Compound (SMILES): CN1CC2(CC(n3cc(Nc4nc(OC5(C)CC5)c5nc(C6CC6)c(F)cc5n4)cn3)C2)C1
InChIKey: HYQKTNLSGOQDDN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.53, ALogP 4.18, HBA 8, HBD 1, PSA 80.99, QED 0.6
Compound (SMILES): CC1CC(c2ccccc2)CCN1S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: DBWYKRCLOHIJRB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 416.5, ALogP 2.46, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCCC4)cc3o2)cc1
InChIKey: IIVOUTDXRQRWCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 104.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 365.43, ALogP 3.94, HBA 5, HBD 0, PSA 51.91, QED 0.66
Compound (SMILES): CC(C)(C)S(=O)(=O)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12
InChIKey: UKCDJZBIBUWJSV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 527.69, ALogP 4.81, HBA 8, HBD 1, PSA 98.13, QED 0.29
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: UVNZEKZYZPDLDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.9, ALogP 3.75, HBA 7, HBD 3, PSA 131.09, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)c2cccs2)cc1
InChIKey: UILZUTSSQWREPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.5, ALogP 4.25, HBA 6, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(Br)cc4)[C@H](C(=O)NCCc4ccc(Br)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(Br)cc1
InChIKey: VRKJDEPLBLTOHO-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1176.64
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(C)cc1
InChIKey: XCHCPIMRHIXPAZ-SEYXRHQNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 36550 nM (pChEMBL 4.440000057220459)
Descriptors: MW 733.79, ALogP 8.74, HBA 11, HBD 1, PSA 120.01, QED 0.04
Compound (SMILES): C#C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: XNHASGWWSVPUAI-TXTPUJOMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.41, ALogP 3.7, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(F)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: APLQBURFDVPUAL-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.01, ALogP 2.31, HBA 10, HBD 3, PSA 151.61, QED 0.29
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(CF)OC(N)=N3)c2)c(C)n1
InChIKey: VYZICWXJOCPCSB-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 403.39, ALogP 2.6, HBA 7, HBD 2, PSA 111.72, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)c3nn(Cc4cccc([N+](=O)[O-])c4)c(c31)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: NDXDKUIUXAWVRD-SYEHWYHSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.54, ALogP 4.64, HBA 6, HBD 0, PSA 95.1, QED 0.5
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: YSBFLLZNALVODA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.5, ALogP 6.38, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2C(F)(F)F)CC1
InChIKey: DAGRMGLJEVZUJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 431.44, ALogP 4.8, HBA 5, HBD 1, PSA 44.29, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F
InChIKey: ZGSWGXNEXAXEGV-XFCHVEHOSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK by FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 985.15, ALogP 6.88, HBA 13, HBD 6, PSA 193.39, QED 0.06
Compound (SMILES): C[C@]12C[C@@H](CCc3ccc(C(F)(F)F)cc3)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UTZCGOUTCDCQQJ-XXULWZRWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 46558.61 nM (pChEMBL 4.329999923706055)
Descriptors: MW 458.56, ALogP 6.97, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccs1)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: MABWOLPFGYAASC-BQYQJAHWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 54560 nM (pChEMBL 4.260000228881836)
Descriptors: MW 379.36, ALogP 4.15, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): O=C1CCc2cc(NC(=O)c3sc(N4CCOCC4)nc3-c3cccc(F)c3)ccc2N1
InChIKey: ZHFYGXSOELYTQT-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length human ALDH1A3 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 452.51, ALogP 3.92, HBA 6, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(O)c1
InChIKey: LUYJTYHFEOAUEZ-QGOAFFKASA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.5, ALogP 3.84, HBA 4, HBD 1, PSA 47.02, QED 0.63
Compound (SMILES): COc1cc(C(F)(F)F)cc2c(N3CCN4c5ccccc5OC[C@H]4C3)c(C#N)nnc12
InChIKey: DAZBMNUCCLVWMR-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 441.41, ALogP 3.62, HBA 7, HBD 0, PSA 74.51, QED 0.6
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2cccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)c2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: JGRHGDRMIIPKFR-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 933.02, ALogP 5.06, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): COc1ccc([C@H]2CCNC(=O)[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LUMCHLIFCNVZOU-IAGOWNOFSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.84, ALogP 3.14, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)C2CCC(CN)CC2)cc1
InChIKey: VCJXXPCXYYSRHF-VLQCZPCNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 488.63, ALogP 1.95, HBA 6, HBD 6, PSA 172.42, QED 0.11
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: ZOEKUVGKOXRGLK-HVNZXBJASA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 625.77, ALogP 3.14, HBA 5, HBD 3, PSA 127.92, QED 0.2
Compound (SMILES): CCCCC[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QCDQHMQFWRAZIT-YWGMFCIVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1279.38 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.55, ALogP 5.89, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: DNRQCOYBOVHNDB-VGCAPAJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1079.33
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5nc(C(F)(F)F)cs5)cnc34)ccc2n1
InChIKey: ISLFBUSLWBJLKP-ZPHSUKBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.98, ALogP 4, HBA 9, HBD 2, PSA 114.43, QED 0.35
Compound (SMILES): Cc1cc(Nc2ccc3nc(C)cc(N)c3c2)nc(NCCCCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIKey: GBJRGTUYXWURQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 634.63, ALogP 7.8, HBA 7, HBD 5, PSA 129.88, QED 0.08
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C)n1
InChIKey: DWMIWRHTHVFLTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 427.51, ALogP 3.2, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): COc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)nnc12
InChIKey: JBMVBCOHXWMBDW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.39, ALogP 3.11, HBA 6, HBD 0, PSA 65.28, QED 0.69
Compound (SMILES): Cc1cc(NS(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)ccc1C(=O)O
InChIKey: SKFGRXWAGFIVHV-PMOLBWCYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 606.53, ALogP 6.4, HBA 6, HBD 2, PSA 121.97, QED 0.29
Compound (SMILES): CC(C)(O)/C=C/C1=CC(=O)C=CC1=O
InChIKey: SSUJGWFVVSUAAO-AATRIKPKSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibition of rat brain microsomes nSMase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 192.21, ALogP 0.95, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC(C)c1noc([C@@H](NC(=O)[C@H](CC2CCCC2)[C@H](O)C(=O)NO)C(C)(C)C)n1
InChIKey: DKICMBONSFPSLX-QLFBSQMISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.52, ALogP 2.46, HBA 7, HBD 4, PSA 137.58, QED 0.38
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(CO)n1
InChIKey: QMVRQAOGNZDOJW-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 536.46, ALogP 2.46, HBA 10, HBD 1, PSA 113.16, QED 0.5
Compound (SMILES): C[C@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-NSHDSACASA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B2 (10 to 487 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccc(F)cc2)cc1
InChIKey: IGAVSNWJWUCDID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 423.47, ALogP 3.46, HBA 4, HBD 1, PSA 92.83, QED 0.7
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4cccc(F)c4)CC3)nc12
InChIKey: FJLBWCGEEXDVKK-FXRZFVDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.32, ALogP 6.23, HBA 3, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1O
InChIKey: DKRNYHYMUISKST-NRFANRHFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.63, ALogP 2.66, HBA 9, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): CC(C)(O)c1cccc(-n2c3nc(Nc4ccc5c(c4)NCCC5(C)C)ncc3c(=O)n2-c2ccccc2F)n1
InChIKey: WKQISFYCALGCGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 539.62, ALogP 5.17, HBA 9, HBD 3, PSA 109.89, QED 0.28
Compound (SMILES): Cc1cc2c(s1)CCC1CC(=O)N(CCCCCC(=O)O)N=C21
InChIKey: YIWTXILCCYSQIY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of ALR2 in pig lens using D,L-glyceraldehyde as substrate preincubated for 4 mins in presence of NADPH followed by substrate addition and measured after 4 mins by spectrophotometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 334.44, ALogP 3.2, HBA 4, HBD 1, PSA 69.97, QED 0.81
Compound (SMILES): CN(CCOC(c1cccs1)c1ccnn1C)CCc1ccccc1
InChIKey: ARBAPPVYDNMDAG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 355.51, ALogP 3.76, HBA 5, HBD 0, PSA 30.29, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(C)C
InChIKey: PYKKEGROIFKXCN-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 7945 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.44, ALogP 2.16, HBA 5, HBD 2, PSA 80.95, QED 0.7