lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: UILUWCJMOMIDSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 196.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.48, ALogP 3.52, HBA 6, HBD 1, PSA 84.3, QED 0.61
Compound (SMILES): Cc1nn(-c2c(F)cccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: FJVQPRGTCIODCC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 485.93, ALogP 5.79, HBA 5, HBD 0, PSA 30.29, QED 0.44
Compound (SMILES): Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: ITMZJOPRUNLERC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 468.93, ALogP 5.04, HBA 6, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): Cc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: LZFIWAYOZYIQLL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 525.04, ALogP 5.71, HBA 6, HBD 0, PSA 33.53, QED 0.43
Compound (SMILES): Cc1nn(-c2ncccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZRGKPHKRYIGCMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 508.04, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): Cc1nn(-c2c(F)cccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: IDMYWOHNBHPTII-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 497.97, ALogP 5.14, HBA 6, HBD 1, PSA 50.52, QED 0.54
Compound (SMILES): CNCc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NLPQEJNUWGRTSY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 511.01, ALogP 5.37, HBA 6, HBD 1, PSA 42.32, QED 0.5
Compound (SMILES): Cc1nn(-c2ncccc2-c2ncc[nH]2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIKey: GEUSWMKIWGBJHY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 517.01, ALogP 5.29, HBA 7, HBD 1, PSA 71.86, QED 0.4
Compound (SMILES): Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: CQKWYQOOVWQULQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 480.97, ALogP 4.4, HBA 7, HBD 1, PSA 63.41, QED 0.6
Compound (SMILES): COCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: XBUYPLROAWZOJW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 495, ALogP 5.05, HBA 7, HBD 0, PSA 52.41, QED 0.5
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]histamine from mouse histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
InChIKey: UYXWQSZIUMRFIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 247.35, ALogP 1.13, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: YTSCCHQLULFXJD-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]histamine from mouse histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 221.31, ALogP 0.42, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cc(C(=O)O)ccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: GEDLWRDUBQVNGB-JCUDBWTNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 in human SJSA1 cells assessed as induction of p21 expression
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MMMRATAUUXFRID-CRNKYVSFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 668.84, ALogP 0.67, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](CCCCN)C(=O)O)c(C)c1
InChIKey: HKAQHNOFQGGZDF-XJYHXZFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 682.87, ALogP 0.98, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FWBKKQMWKRKOEQ-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.828 nM (pChEMBL 9.079999923706055)
Descriptors: MW 696.89, ALogP 1.48, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VPMPPAOHKTUTJH-XJYHXZFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.474 nM (pChEMBL 9.319999694824219)
Descriptors: MW 682.87, ALogP 0.92, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XOKJUHKHJMOTKH-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 690.85, ALogP 1.21, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZVUDQBLUCSEYMI-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 690.85, ALogP 1.21, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OZUVMQFMTPBKPC-JKWLULBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 679.82, ALogP 0.53, HBA 8, HBD 11, PSA 274.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YHUCQCOKZSACOI-XUJYPJAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 640.79, ALogP 0.05, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
InChIKey: HIVDHOVSADNOOW-KWMCUTETSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.52, ALogP 4.93, HBA 8, HBD 0, PSA 103.99, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
InChIKey: IYSJAKSFBLSTEX-ACSYHNTCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.54, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc([C@H]4CC[C@H](C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: DDAWTSCZLAACFR-GVUKDKGQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse GLUTag cells assessed as secretion of GLP-1 after 2 hrs by HEK293 cell-based luciferase reporter gene assay in presence of DPP4 inhibitor PKF275 at 600 nM
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 577.61, ALogP 5.33, HBA 6, HBD 2, PSA 119.21, QED 0.37
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC-4 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: SWJLISCOLSUHGG-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.47, ALogP 3.43, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: GDLACGKFMPNRBW-MSOLQXFVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.46, ALogP 3.4, HBA 5, HBD 0, PSA 63.91, QED 0.62
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1
InChIKey: AEIYXQGHBFFFPX-CTNGQTDRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.51, ALogP 3.36, HBA 5, HBD 1, PSA 71.25, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
InChIKey: CITWCLNVRIKQAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3188.6 nM (pChEMBL 5.5)
Descriptors: MW 520.04, ALogP 5.51, HBA 9, HBD 2, PSA 128.84, QED 0.29
Compound (SMILES): CC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc2c(c1)CC[C@]21CC[C@@H](CC(=O)O)CC1
InChIKey: YFJNLPDVCDNOMJ-OJPDTXNBSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human full-length flag-tagged ACAT2 expressed in baculovirus infected insect cells using [14C]palmitoyl CoA as substrate after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 5.22, HBA 6, HBD 2, PSA 110.69, QED 0.61
Compound (SMILES): CN1CCc2c3c(n(-c4cc(F)c(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: TYKPZVLPLZTMTM-AWEZNQCLSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.55, ALogP 3.06, HBA 6, HBD 2, PSA 89.59, QED 0.74
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: OHEUYKZRNQMPTL-HNNXBMFYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.56, ALogP 2.92, HBA 6, HBD 2, PSA 89.59, QED 0.77
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CCCC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FRDWFVYYRVMIEO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.58, ALogP 4.07, HBA 5, HBD 2, PSA 80.36, QED 0.76
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: XGHMJWBQMCKFLJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.56, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.78
Compound (SMILES): COCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: JSZMVEDRZLWINJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.55, ALogP 2.78, HBA 6, HBD 2, PSA 89.59, QED 0.7
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CCSCC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FFBBPPCCNBFJPR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.65, ALogP 4.03, HBA 6, HBD 2, PSA 80.36, QED 0.71
Compound (SMILES): CCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: XEADAWRYEKBMAU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.55, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.79
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: BGFYCZKQHDTLHW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.53, ALogP 3.29, HBA 5, HBD 2, PSA 80.36, QED 0.82
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC(F)F)c4)c2C1)CC(C)(C)CC3=O
InChIKey: HEUKUPZJWOFYNZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.5, ALogP 3.4, HBA 5, HBD 2, PSA 80.36, QED 0.76
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC5(C)COC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: BBERRDWXGILBQQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 450.58, ALogP 3.17, HBA 6, HBD 2, PSA 89.59, QED 0.73
Compound (SMILES): CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O
InChIKey: GQTAYJHCNIDUJF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.55, ALogP 3.54, HBA 5, HBD 2, PSA 80.36, QED 0.81
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC(C)(C)C)c4)c2C1)CC(C)(C)CC3=O
InChIKey: CMUOQACBLLCUQL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.6, ALogP 4.18, HBA 5, HBD 2, PSA 80.36, QED 0.75
Compound (SMILES): CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIKey: SAYWXJCRCITRBW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 434.58, ALogP 3.73, HBA 5, HBD 2, PSA 66.37, QED 0.77
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: IWANPRJGCILZPU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 2.86, HBA 4, HBD 1, PSA 54.34, QED 0.85
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CCNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: AVFBSMWWJOVYGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 377.49, ALogP 2.91, HBA 4, HBD 1, PSA 54.34, QED 0.83
Compound (SMILES): CN1CCc2c3c(n(-c4ccc5c(c4)CCCNC5=O)c2C1)CC(C)(C)CC3=O
InChIKey: RAINWXVSHGFULP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.3, HBA 4, HBD 1, PSA 54.34, QED 0.81
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)c(CCC5CC5)c4)c2C1)CC(C)(C)CC3=O
InChIKey: FACPCCFMMPETLR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.57, ALogP 4.06, HBA 4, HBD 1, PSA 68.33, QED 0.79
Compound (SMILES): CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIKey: JEHITPSPEWPKHP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 433.6, ALogP 4.1, HBA 4, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: WLNBQNXELZHTAX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.52, ALogP 4.43, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: MHLWEVMLBXNHQO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.55, ALogP 5.27, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCOCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: IULUGODLBRFXLM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.53, ALogP 4.12, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AYDNYYSKMLWXOR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 376.5, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): CCCCc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)cc2c1C(=O)NCC2
InChIKey: MPDUIKXWFJHUBM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.52, ALogP 4.57, HBA 3, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): Cc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: FLANSLWVOMGKFX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.52, ALogP 4.52, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(Cc4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: LIRXYOSHRDKVEH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.53, ALogP 4.82, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: VBVXWYMKVOTMBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.51, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4ccc(F)cc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: BASLFXHBMHSLDF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.5, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): Cc1cn(-c2cc3c(c(-c4cccc(F)c4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: OUIASJZGMFCFQE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.5, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)cc3c2C(=O)NCC3)cc1
InChIKey: MNPDTLDITGFXDG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in HEK cells expressing full-length mHtt Q73 gene assessed as reduction of mHtt level after 24 hrs by Western blot analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.53, ALogP 4.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant ECE1-mediated amyloid beta hydrolysis after 45 mins by fluorimetry assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1
InChIKey: NAQINJPIEGPLKW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
InChIKey: JIGWWGDIEUWCOR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(F)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: RCCDDPHPJBBTOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)c(F)c21
InChIKey: BKRDDYIAVADMIJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccccc2-c2c(N3CCN4CCC3CC4)ccc(F)c21
InChIKey: WITLOMKPGROHOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: FVYGPOGSXRAZEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: FPZRCKRPCKIAPX-KSSFIOAISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3/beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.4, ALogP 3.35, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): c1c2c(cc3c1OCO3)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: KAXJIENEIMVASF-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3/beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.36, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1cc2c(cc1O)CCN1CC[C@@H]3CCCC[C@@]231
InChIKey: IICRALMYLRTBJM-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3/beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): COc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: HMXSXVNYDWEFIS-GUYCJALGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3/beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@]13CCCC[C@H]1CCN3CC2
InChIKey: LEAKCGGRDMEORB-MIRNQTQTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3/beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.35, ALogP 2.75, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3/beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: VXKCYKXMVUMKKQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in HEK293 cells assessed as cAMP concentration at 10'-6 M by adenylate cyclase activity based HTRF assay relative to control
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.68, ALogP 3.53, HBA 5, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: ZDEMAYQXILUXCI-QHHAFSJGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 446.98, ALogP 6.06, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: JRDUVAUQGLWQSV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.37, ALogP 4.38, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1
InChIKey: WXOOMOIYDWURQC-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 475.56, ALogP 4.47, HBA 8, HBD 2, PSA 110, QED 0.35
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: MFEOAVQPFYZKIH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.55, ALogP 4.74, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: RNBZJLOFSRJJMQ-RUPCYPOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.23
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: ILECMSXDFSLYHA-XOXLXNDPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 786.03, ALogP 5.23, HBA 6, HBD 2, PSA 113.5, QED 0.22
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 assessed as 10 Hz block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 assessed as 10 Hz block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: MANSWCXFKVIKPE-HIJQLYNKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture.
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 579.59, ALogP 5.92, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
InChIKey: UYXWQSZIUMRFIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]histamine from mouse histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 247.35, ALogP 1.13, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: YTSCCHQLULFXJD-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 221.31, ALogP 0.42, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](CCCCN)C(=O)O)c(C)c1
InChIKey: HKAQHNOFQGGZDF-XJYHXZFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 682.87, ALogP 0.98, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FWBKKQMWKRKOEQ-JVVMDBNWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 696.89, ALogP 1.48, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VPMPPAOHKTUTJH-XJYHXZFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 682.87, ALogP 0.92, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XOKJUHKHJMOTKH-JVVMDBNWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.755 nM (pChEMBL 9.119999885559082)
Descriptors: MW 690.85, ALogP 1.21, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZVUDQBLUCSEYMI-JVVMDBNWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 690.85, ALogP 1.21, HBA 8, HBD 10, PSA 258.77, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OZUVMQFMTPBKPC-JKWLULBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 679.82, ALogP 0.53, HBA 8, HBD 11, PSA 274.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: YHUCQCOKZSACOI-XUJYPJAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 640.79, ALogP 0.05, HBA 8, HBD 10, PSA 258.77, QED 0.06