lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)o2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: DXESSOIHKFKNRW-CWIPYCOQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 679.64, ALogP 7.05, HBA 6, HBD 1, PSA 117.78, QED 0.24
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nnc(CC(=O)O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SWESMVFNRHMZQJ-KKRKAPGZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 661.65, ALogP 6.04, HBA 6, HBD 2, PSA 133.32, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: MKYSYCAAQKPTKT-HEBVPBOISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 660.66, ALogP 6.64, HBA 5, HBD 2, PSA 120.43, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OTQRFDJHHZHHNT-OZLMZZSTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 659.63, ALogP 6.72, HBA 6, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ccc(C(=O)O)cn2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OTQRFDJHHZHHNT-LNHQPZRBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 659.63, ALogP 6.72, HBA 6, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PNBIDSMJDDJULQ-XWJIURCXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
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), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
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), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
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), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
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), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
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), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 640.79, ALogP 0.05, HBA 8, HBD 10, PSA 258.77, QED 0.06
Compound (SMILES): O=C1CC(Nc2ccccc2Nc2ccc(N3CCCCC3)nn2)=NN1
InChIKey: VJCJIBKNIYAJEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as conversion of PGH2 to PGF2alpha after 10 mins by EIA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.41, ALogP 2.46, HBA 7, HBD 3, PSA 94.54, QED 0.78
Compound (SMILES): O=C1CC(Nc2ccccc2Nc2ccc(N3CCOCC3)nn2)=NN1
InChIKey: OVBXTCFARXRFSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as conversion of PGH2 to PGF2alpha after 10 mins by EIA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.39, ALogP 1.3, HBA 8, HBD 3, PSA 103.77, QED 0.76
Compound (SMILES): O=C1CC(Nc2ccccc2Nc2ccc(Nc3ccccc3Cl)nn2)=NN1
InChIKey: UQIVJMGZEVNQOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as conversion of PGH2 to PGF2alpha after 10 mins by EIA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.84, ALogP 3.86, HBA 7, HBD 4, PSA 103.33, QED 0.52
Compound (SMILES): O=C1CC(Nc2ccccc2Nc2ccc(Nc3ccc(Cl)cc3)nn2)=NN1
InChIKey: VIDOLFNUPIHOTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate assessed as conversion of PGH2 to PGF2alpha after 10 mins by EIA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.84, ALogP 3.86, HBA 7, HBD 4, PSA 103.33, QED 0.52
Compound (SMILES): CNC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(OC)cc2)n1
InChIKey: VOOQIMUIEDWGMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 398.42, ALogP 2.33, HBA 8, HBD 1, PSA 96.73, QED 0.65
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 577.61, ALogP 5.33, HBA 6, HBD 2, PSA 119.21, QED 0.37
Compound (SMILES): CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCOCC4)n3)s2)cc1
InChIKey: BCMDTOXGFFLULX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.58, ALogP 3.71, HBA 7, HBD 3, PSA 100.71, QED 0.51
Compound (SMILES): CC(C)(O)COCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIKey: HRQQSHKLURUDMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.56, ALogP 4.45, HBA 7, HBD 4, PSA 117.7, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: WWVQOPCDGDSZNA-GFCCVEGCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.39, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: ZVPVGKSDCAFJCV-NSHDSACASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.36, ALogP 3.6, HBA 5, HBD 1, PSA 71.26, QED 0.9
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
InChIKey: GLNFAHNABSNEAM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.4, ALogP 4.13, HBA 6, HBD 3, PSA 117.1, QED 0.55
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC-2 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): CCCn1cnc2c1CC[C@@](CCCN)(C(=O)O)C2
InChIKey: DPDWQELEXVLQSO-CQSZACIVSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAF1a
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 265.36, ALogP 1.59, HBA 4, HBD 2, PSA 81.14, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccccc2)cc1
InChIKey: KIQVKBWTXHPBQD-ZHACJKMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.38, ALogP 2.99, HBA 4, HBD 1, PSA 80.47, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccc(Cl)cc2)cc1
InChIKey: FHZADBSEPBDCSW-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 418.82, ALogP 3.64, HBA 4, HBD 1, PSA 80.47, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccccc2)cc1
InChIKey: YJHOSQMMOWDDGP-ZHACJKMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 412.39, ALogP 2.67, HBA 5, HBD 1, PSA 97.54, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(Cl)cc2)cc1
InChIKey: NCOJMQGWXHLZPI-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.83, ALogP 3.32, HBA 5, HBD 1, PSA 97.54, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(F)cc2)cc1
InChIKey: AOTXFCOLABDNJL-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.38, ALogP 2.81, HBA 5, HBD 1, PSA 97.54, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)CN(/C=C/C(=O)C(F)(F)F)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AICUSWVANNEYIZ-ZHACJKMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.42, ALogP 2.98, HBA 5, HBD 1, PSA 97.54, QED 0.54
Compound (SMILES): CCOC(=O)NC(=S)N(CC(=O)c1ccccc1)c1ccc(S(N)(=O)=O)cc1
InChIKey: UPZJMKFULIQEIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.5, ALogP 2.05, HBA 6, HBD 2, PSA 118.8, QED 0.54
Compound (SMILES): CCOC(=O)NC(=S)N(CC(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1
InChIKey: RZSDFRUJNZFUDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.95, ALogP 2.71, HBA 6, HBD 2, PSA 118.8, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)[nH]c2=O)cc1
InChIKey: IODUDLIOKUDVMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 315.35, ALogP 1.48, HBA 4, HBD 2, PSA 97.95, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)[nH]c2=O)cc1
InChIKey: VIEPAHIEBHSWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 333.34, ALogP 1.62, HBA 4, HBD 2, PSA 97.95, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIKey: LMMMQTVLAUJAPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.42, ALogP 2.85, HBA 4, HBD 2, PSA 80.88, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)[nH]c2=S)cc1
InChIKey: JAFLNIZMXAIPEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.41, ALogP 2.99, HBA 4, HBD 2, PSA 80.88, QED 0.71
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)c(=S)[nH]2)cc1
InChIKey: JBYFJUSRZLGWCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.45, ALogP 2.86, HBA 5, HBD 2, PSA 90.11, QED 0.7
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: Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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](CCc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: WPHNPRFLOVEQIX-MSOLQXFVSA-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.49, ALogP 3.98, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](/C=C/c3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: DCHBSRUTSLBOQU-VZUWTINFSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.48, ALogP 4.06, HBA 5, HBD 0, PSA 63.91, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](/C=C\c3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: DCHBSRUTSLBOQU-BHEAHUASSA-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.48, ALogP 4.06, HBA 5, HBD 0, PSA 63.91, QED 0.66
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: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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#Cc3ccccn3)CC[C@H]2C)c1
InChIKey: UNUONCSKVQYJDM-MOPGFXCFSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.47, ALogP 3.26, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3)CC[C@H]2C)c1
InChIKey: YAWKKOIIXMDNPX-QUCCMNQESA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 385.47, ALogP 3.26, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cnccc3O)CC[C@H]2C)c1
InChIKey: AFSMIXILBLVITN-MSOLQXFVSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.47, ALogP 2.97, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)n3)CC[C@H]2C)c1
InChIKey: YCTDBSHMGRSRHQ-MOPGFXCFSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccnc(CO)c3)CC[C@H]2C)c1
InChIKey: IHPPXCIWXLFMCG-QUCCMNQESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.5, ALogP 2.76, HBA 6, HBD 1, PSA 84.14, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccc(CO)c3)CC[C@H]2C)c1
InChIKey: AEIYXQGHBFFFPX-CTNGQTDRSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
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: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes by competition association assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 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): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3cccnc23)C1
InChIKey: UFMAOJSGSUPWKJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3cnccc23)C1
InChIKey: AUSDCBVXEDICDC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(n(-c3ccc(C(N)=O)cc3)c3ncccc23)C1
InChIKey: HRAHZTQZEHLPAG-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.28, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CCCC3
InChIKey: DDLFNBQRUWNLSN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.61, HBA 3, HBD 1, PSA 65.09, QED 0.91
Compound (SMILES): CN1CCc2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CC(C)(C)CC3=O
InChIKey: SMJJAAHWGIEVIU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 2.72, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): CN1CCCC2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(N)=O)cc3)C2C1
InChIKey: DYLPCDNAHCLYIV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 2.96, HBA 4, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CNCC3
InChIKey: QEIFWHGXYQFXRO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.38, HBA 4, HBD 2, PSA 77.12, QED 0.88
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.6, ALogP 4.1, HBA 4, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CCCC3
InChIKey: ZRFHTXGPVLSYHB-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.54, ALogP 3.81, HBA 5, HBD 2, PSA 86.35, 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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from recombinant GRP94 (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Induction of human recombinant IDE-mediated insulin hydrolysis preincubated for 10 mins measured after 30 mins by spectrophotometer analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
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 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIKey: SSPWSCFMVXPMNL-COSXAGSESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant in presence of haloperidol
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
InChIKey: JIGWWGDIEUWCOR-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha2beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha2beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha2beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
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: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha2beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 562 nM (pChEMBL 6.25)
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: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha2beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): [11CH3]c1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: ARTYZBLKDXNPKZ-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human nACh alpha7 receptor assessed as inhibition constant
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): c1ccc2c(NCCSSCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: WENTUEGJRGNGKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 514.76, ALogP 7.45, HBA 6, HBD 2, PSA 49.84, QED 0.18
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: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
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: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
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: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
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: Displacement of [3H]epibatidine from rat alpha3/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 273.38, ALogP 3.05, HBA 3, HBD 1, PSA 32.7, QED 0.85