lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@]12CCC3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: KUVAOOWSSNDJIR-XAIDZZPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 413.56, ALogP 3.24, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCC(O)CC1
InChIKey: QTHJACLOGHWLAX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.41, ALogP 5.39, HBA 7, HBD 2, PSA 90.64, QED 0.4
Compound (SMILES): C[C@@H]1CO[C@@]23CCC4(C[C@H]12)C1Cc2ccc(O)c5c2C4(CCN1CC1CC1)[C@H]3O5
InChIKey: LILDUHGQHOLNNN-XTFSPYNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 393.53, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)nc1
InChIKey: NXBKVLUVOQBPCG-GZTJUZNOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 470.55, ALogP 4.78, HBA 5, HBD 3, PSA 114.18, QED 0.27
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCC1)CC2
InChIKey: IAUDPLBTMXJMKC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.53, ALogP 3.92, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CC(C)(C)O/N=C1\CN2CCC1C2
InChIKey: FYDIZBUKDQGSSD-PKNBQFBNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 182.27, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.57
Compound (SMILES): CC(C)O/N=C1\CN2CCC1C2
InChIKey: ZFAMTDWBRCFPHP-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 168.24, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: NWKORADIVJOWGD-OVCLIPMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 423.49, ALogP 3.73, HBA 5, HBD 3, PSA 110.52, QED 0.4
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccc(I)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BUOQECXWZSFKCL-SGKWCMOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for the binding affinity towards mu opioid receptor in rat brain homogenates by displacement of [3H]CTOP
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 771.7, ALogP 1.72, HBA 9, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): COCC1O[C@@H]2O[C@@H]3C(COC)O[C@H](O[C@@H]4C(COC)O[C@H](O[C@@H]5C(COC)O[C@@H](O[C@@H]6C(COC)O[C@H](O[C@@H]7C(COC)O[C@H](O[C@@H]8C(CNC(=O)[C@H]9NC(=O)[C@@H](Cc%10ccc(I)cc%10)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc%10ccc(O)cc%10)C(C)(C)SSC9(C)C)O[C@H](O[C@H]1C(OC)C2OC)C(OC)C8OC)C(OC)C7OC)C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC
InChIKey: VIJLBZBCNHLNMQ-GSZLGQKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for the binding affinity towards mu opioid receptor in rat brain homogenates by displacement of [3H]CTOP
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 2168.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(C)nc3c2)c1
InChIKey: ONPNRCWCFNPMNG-BKLRJVBYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 601.84, ALogP 8, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): CN(C/C(=N\OCC(=N)NO)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SARPBFWIJDNMRR-HXPUERGNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 700.5, ALogP 6.35, HBA 7, HBD 3, PSA 121.56, QED 0.13
Compound (SMILES): CN(C(=O)Cc1c[nH]c2ccccc12)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: OWPSQDPQBXUYDT-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.48, ALogP 3.58, HBA 2, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(=O)NS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: CHDSLCRECBQQAW-HZLHGAJGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): COCCNC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UFEQANMHBHQAGY-MNIDXLESSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 743.56, ALogP 6.16, HBA 7, HBD 1, PSA 103.78, QED 0.13
Compound (SMILES): CN(C/C(=N\OCC(=O)NO)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BYIHDKGDBKWQLV-PNFNHJRFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 701.48, ALogP 5.9, HBA 7, HBD 2, PSA 114.78, QED 0.16
Compound (SMILES): CN(C/C(=N\OCC(N)=O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: HIAJKTDCGCVKRZ-PNFNHJRFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 685.48, ALogP 5.88, HBA 6, HBD 1, PSA 108.54, QED 0.22
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)CC1
InChIKey: FSVAWWOYUSROJH-LDARSKLUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards Plasmin
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 602.8, ALogP 3.93, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2c[nH]c3ncnc-3c2)c1
InChIKey: ZXKTYOLDPJDWSF-DCWSAZFOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 602.83, ALogP 7.29, HBA 4, HBD 3, PSA 89.7, QED 0.15
Compound (SMILES): CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: OHYRHJPFKZKXOS-XGHQBKJUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.53, ALogP 0.24, HBA 6, HBD 6, PSA 153.78, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)C(C)(C)C
InChIKey: RCJJPUINEATAJF-GCKMJXCFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.51, ALogP 1.16, HBA 5, HBD 5, PSA 127.76, QED 0.31
Compound (SMILES): CC1(C)OC[C@@H]2O[C@@]3(C(=O)NNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: WCFLEFCUGZKYOQ-FLNNQWSLSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 367.38, ALogP -1.79, HBA 8, HBD 3, PSA 147.44, QED 0.5
Compound (SMILES): CC1(C)OC[C@@H]2O[C@@]3(COC(=O)NS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: PZTAQMWFSNAQSD-ZZIUEJKTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.39, ALogP -0.69, HBA 9, HBD 2, PSA 144.64, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): CCCc1cc(NCC(C)(C)N(CC)CC)nnc1-c1ccccc1
InChIKey: UPNNBTDQWUFTGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was tested for its affinity for muscarinic M1 receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.52, ALogP 4.63, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CCCc1cc(NC2CCCN2CC)nnc1-c1ccccc1
InChIKey: LUQCJQRTPNVVCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.44, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: JBYQQXSCANNDNP-STWLZBDKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.55, ALogP 1.36, HBA 6, HBD 5, PSA 136.99, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2c[nH]c3ncnc-3c2)c1
InChIKey: NVYYHQBULPXDNK-DBUALKDLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 588.8, ALogP 7.04, HBA 4, HBD 3, PSA 89.7, QED 0.16
Compound (SMILES): OCC1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: BFUXSXWTXVGUOA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.7, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): c1ccc(C2C3CCc4ccccc4C32)nc1
InChIKey: JHBQXWSFWPQARO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2c[nH]c3nnnc-3c2)c1
InChIKey: XMDFELKYJKBOIE-XNORXSBBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 603.82, ALogP 6.68, HBA 5, HBD 3, PSA 102.59, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: OSDJVSPJKNBXKV-MZLICYQSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.53, ALogP 0.97, HBA 6, HBD 5, PSA 136.99, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2c[nH]c3ncnc-3c2)c1
InChIKey: HYQSDYMILKSIOS-GXUJUKEASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 616.85, ALogP 7.82, HBA 4, HBD 3, PSA 89.7, QED 0.13
Compound (SMILES): CN(C/C(=N\OCCO)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IHIXHRXOBUMHTB-ZONNCAFXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 672.48, ALogP 6.39, HBA 6, HBD 1, PSA 85.68, QED 0.16
Compound (SMILES): COC(=O)CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXMZUPPJLGAPIV-SMTCOIIISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 700.49, ALogP 6.57, HBA 7, HBD 0, PSA 91.75, QED 0.14
Compound (SMILES): c1ccc2c(c1)CCC1C(c3c[nH]cn3)C21
InChIKey: JRSOAPYTPOYVTE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 210.28, ALogP 2.85, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccccn2)CCc2ccccc21
InChIKey: ZXFHIHFMBOWHPB-ACCUITESSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: NKAFEKVEMSYZIX-SFYKDHMMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.5, ALogP 0.58, HBA 6, HBD 5, PSA 136.99, QED 0.27
Compound (SMILES): CN(C/C(=N\OCC(=O)O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KYEAUAKSYSOFSP-FDEZRRJOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 686.46, ALogP 6.48, HBA 6, HBD 1, PSA 102.75, QED 0.2
Compound (SMILES): CONC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IFPPRPWFEFODEU-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 679.53, ALogP 8.22, HBA 5, HBD 2, PSA 53.96, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2ccc3cnccc3c2)c1
InChIKey: LJDLFSDWVDLEPN-QUYLBPGCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(O)nc3c2F)c1
InChIKey: RDPPORNNQWMAHP-XNORXSBBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 635.83, ALogP 7.79, HBA 4, HBD 4, PSA 97.04, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]ncc3c2)c1
InChIKey: HNWGZOZYFMWZDL-IGBPDSSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 601.84, ALogP 7.94, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ocnc3c2)c1
InChIKey: LORMBKZNVFUJGB-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 588.8, ALogP 7.96, HBA 4, HBD 2, PSA 74.16, QED 0.17
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: DRRFJWRBSWXNFW-MAHYXTOZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit binding of [3H]paroxetine to Serotonin transporter in rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COC12CCC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChIKey: OIJXLIIMXHRJJH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: APFIBTMKZJWVHH-LKUYZAFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human delta opioid receptor in CHO cells using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 427.59, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(O)nc3c2)c1
InChIKey: BJVCQEYCSAMXNW-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Compound was evaluated for the inhibition of Gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis using functional assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 617.84, ALogP 7.65, HBA 4, HBD 4, PSA 97.04, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(CO)nc3c2)c1
InChIKey: XJADYTYHZGFVJS-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 631.87, ALogP 7.43, HBA 4, HBD 4, PSA 97.04, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]c(C(=O)O)nc3c2)c1
InChIKey: AQWCEAQPXIENDG-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 645.85, ALogP 7.64, HBA 4, HBD 4, PSA 114.11, QED 0.12
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCCC1)CC2
InChIKey: HPUYYBZNPYKRMU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 397.61, ALogP 5.09, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-KDURUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCC[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: NHTGUVBHHDMIOT-KDURUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 355.53, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): C[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: KRYVEVPMULIYPV-CALCHBBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 327.47, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CN(C/C(=N\OCC#N)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XRDBPVZKKASWBW-SMTCOIIISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 667.47, ALogP 6.92, HBA 6, HBD 0, PSA 89.24, QED 0.15
Compound (SMILES): N/C(CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)=N/O
InChIKey: YIDMPNWQSCDBNR-MHIAAIFOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 735.55, ALogP 7.82, HBA 7, HBD 3, PSA 112.9, QED 0.05
Compound (SMILES): CO[C@@H]1CC2C[C@@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: DRRFJWRBSWXNFW-GOLJUSPKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit binding of [3H]paroxetine to Serotonin transporter in rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C
InChIKey: BLHLYSLDSMMWFB-NWISIEMHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit binding of [3H]paroxetine to Serotonin transporter in rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ncoc3c2)c1
InChIKey: JXACWAYOHPUWAF-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 602.82, ALogP 8.21, HBA 4, HBD 2, PSA 74.16, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3ncoc3c2)c1
InChIKey: XGDYFBGSSSIIDK-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.8, ALogP 7.96, HBA 4, HBD 2, PSA 74.16, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3nsnc3c2)c1
InChIKey: RMVSZBRIILAXIH-WUXOVTSDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 619.88, ALogP 8.07, HBA 5, HBD 2, PSA 73.91, QED 0.16
Compound (SMILES): COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)O
InChIKey: ACZWIDANLCXHBM-HRCADAONSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 399.48, ALogP 2.06, HBA 5, HBD 3, PSA 122.16, QED 0.45
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2ccc3ncccc3c2)c1
InChIKey: UCYCFJHMBRAHAB-DMBJWNJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2cncc3ccccc23)c1
InChIKey: SCOJMVHPJZVNGW-DMBJWNJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor mu 1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccc(I)cc1
InChIKey: DJHASDMDGSZLJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 298.11, ALogP 0.91, HBA 2, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): NS(=O)(=O)Nc1ccc(Br)cc1
InChIKey: GNUOARQRACPGBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 251.1, ALogP 1.06, HBA 2, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CNc1ncnc2c1ncn2C1COC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1
InChIKey: OQJXSRJQGJTXKF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythrocyte ghosts
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 519.24, ALogP -0.1, HBA 13, HBD 6, PSA 244.91, QED 0.24
Compound (SMILES): Cc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1C
InChIKey: LJAHWUCLDQXGRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.92, ALogP 7.82, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): COc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(OC)cc2)cc1
InChIKey: IJRSDOPLQMJCSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): COCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MCZOVZXJFVJYKL-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]NKA as a radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 707.54, ALogP 8.68, HBA 6, HBD 1, PSA 63.52, QED 0.06
Compound (SMILES): CC1C2CC34CCC2(OC1(C)C)C1Oc2c(O)ccc5c2C13CCN(C)C4C5
InChIKey: NXPVKARTMAUCTN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 381.52, ALogP 3.64, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccc(NS(N)(=O)=O)cc1
InChIKey: ICWBFSCBEZAOCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 202.24, ALogP 0.31, HBA 3, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): NS(=O)(=O)NCCSSCCNS(N)(=O)=O
InChIKey: MVZGRUJXBADFPR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.45, ALogP -2.05, HBA 6, HBD 4, PSA 144.38, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: IBFGWVALMOAFKU-LICLKQGHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.58, ALogP 5.02, HBA 4, HBD 3, PSA 101.29, QED 0.36
Compound (SMILES): c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
InChIKey: RUTYAHFAKWVMNH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.43, ALogP 2.38, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC
InChIKey: CVLATSXSEILGTD-DTZOFTIGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity after treatment with hydrochloric acid solution (pH 2.5)
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 743.98, ALogP 3.94, HBA 13, HBD 3, PSA 154.84, QED 0.29
Compound (SMILES): CSc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1SC
InChIKey: JJLHYSYXGFBIRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 615.05, ALogP 8.65, HBA 6, HBD 4, PSA 48.12, QED 0.05
Compound (SMILES): Clc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(Cl)cc2)cc1
InChIKey: RKXRKRPDZVBZTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 591.76, ALogP 8.51, HBA 4, HBD 4, PSA 48.12, QED 0.08
Compound (SMILES): Clc1cccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2cccc(Cl)c2)c1
InChIKey: JWDHPOYUHHTINO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 591.76, ALogP 8.51, HBA 4, HBD 4, PSA 48.12, QED 0.08
Compound (SMILES): Clc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1Cl
InChIKey: SGDRDLKBLDVTOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 591.76, ALogP 8.51, HBA 4, HBD 4, PSA 48.12, QED 0.08
Compound (SMILES): NS(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: QLWNTSQSPPLWEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 206.65, ALogP 0.96, HBA 2, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): NS(=O)(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: LTJDGKNETMQCBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 240.21, ALogP 1.32, HBA 2, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCc2ccc3[nH]cnc3c2)c1
InChIKey: KHNWJDINXUXFHT-DCWSAZFOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 587.81, ALogP 7.9, HBA 3, HBD 3, PSA 76.81, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]cnc3c2)c1
InChIKey: ZURGVSINFPSAAI-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 601.84, ALogP 7.94, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCc2ccc3[nH]cnc3c2)c1
InChIKey: RXVQNEUGWIPVMN-WDEPAJCISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 587.81, ALogP 7.69, HBA 3, HBD 3, PSA 76.81, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: ZAJUYUXIVKTGNR-SAPNQHFASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.53, ALogP 4.87, HBA 4, HBD 3, PSA 101.29, QED 0.29
Compound (SMILES): C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](O)c1ccccc1
InChIKey: XCMRAHNFEHFBSX-DZNDNOMISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 533.63, ALogP 2.42, HBA 6, HBD 6, PSA 147.99, QED 0.11
Compound (SMILES): C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZLRCEJNKSZLBHZ-SFYKDHMMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 428.49, ALogP 1.69, HBA 5, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): Cc1ccc(NS(N)(=O)=O)cc1
InChIKey: QYWUBUCXNBNXLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 186.24, ALogP 0.61, HBA 2, HBD 2, PSA 72.19, QED 0.71
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): N#Cc1cnc2cc(OCCCN3CCOCC3)c(OCCCN3CCOCC3)cc2c1Nc1ccc(Cl)cc1Cl
InChIKey: UVMATPOKMSKNET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 600.55, ALogP 5.36, HBA 9, HBD 1, PSA 92.11, QED 0.28
Compound (SMILES): COC(=O)c1nc2cc(CCNC[C@@H](C)c3c(-c4cc(C)cc(C)c4)[nH]c4ccc(C(C)(C)C(=O)N5CC6CCC5CC6)cc34)ccc2[nH]1
InChIKey: VUEWGUYETSYJTE-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 659.87, ALogP 7.73, HBA 5, HBD 3, PSA 103.11, QED 0.11
Compound (SMILES): O=C1/C(=C\c2c[nH]cn2)CCc2ccccc21
InChIKey: SEHNFQNDEFTGRO-XFFZJAGNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cc[nH]n2)CCc2ccccc21
InChIKey: VYLLEPDOPRKCHB-PKNBQFBNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: BIDYRGOZWOVNRZ-BCQCSXDESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity was evaluated against matrix metalloprotease-1
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.59, ALogP 2.95, HBA 6, HBD 4, PSA 124.96, QED 0.22
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)OC
InChIKey: RHYUZGCQTPMLQM-VDTRYPPRSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity after treatment with hydrochloric acid solution (pH 2.5)
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 758, ALogP 4.33, HBA 13, HBD 3, PSA 154.84, QED 0.29
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NNS(N)(=O)=O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: TVYHKAMWADHYBX-WASRKXDBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.38, ALogP -1.79, HBA 8, HBD 3, PSA 147.44, QED 0.5
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.1
Compound (SMILES): c1cncc(C2C3CCc4ccccc4C32)c1
InChIKey: QRKOWDMRFAGLGC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): O=C1/C(=C/c2c[nH]cn2)CCc2ccccc21
InChIKey: SEHNFQNDEFTGRO-YRNVUSSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 224.26, ALogP 2.62, HBA 2, HBD 1, PSA 45.75, QED 0.76