lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: CFRAYRSPNYPQEU-QAETUUGQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 390.51, ALogP 2.03, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CCCC1NC(C)=O
InChIKey: WBKWBPKZIIWMCD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 272.35, ALogP 2.7, HBA 3, HBD 1, PSA 43.26, QED 0.91
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC)nnc12
InChIKey: ULPIHKGHYZKGKE-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 555.63, ALogP 3.48, HBA 8, HBD 2, PSA 131.24, QED 0.33
Compound (SMILES): COc1ccccc1C1C(C(=O)OCCN(C)C)=C(C(C)C)N=C2SC(c3c(Cl)cccc3Cl)=CN21
InChIKey: UZAQLUSKGDVMCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.52, ALogP 6.48, HBA 7, HBD 0, PSA 54.37, QED 0.35
Compound (SMILES): CCOC(C)=O.O=C(N[C@H]1CCO[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: PHOVHRRRHYOFDL-ORGRJDPGSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase purified from rat kidney using fluorimetry assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.48, ALogP 1.22, HBA 5, HBD 3, PSA 95.94, QED 0.66
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc6c(O)ccc7c6[C@@]42CCN(C)[C@@H]3C7)[C@H]1C5
InChIKey: AJDLRTLLEAPIOA-ZQUSMLRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Evaluation for the inhibition of mu opioid binding to bovine striatal membranes by the affinity ligand 0.25 nM [3H]DAMGO radiolabeled opioid
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 746.91, ALogP 2.13, HBA 12, HBD 4, PSA 157.74, QED 0.24
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: NXSFASPBRGQMMG-AJNGGQMLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase purified from rat kidney using fluorimetry assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.52, ALogP 1.55, HBA 5, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: SKJDYCVWWBJYSF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 281.32, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: SVWMIGCETSKTFP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 6561 nM (pChEMBL 5.179999828338623)
Descriptors: MW 423.36, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCCC2)cc1
InChIKey: HKQWJPPYHAXFFW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.64, ALogP 4.33, HBA 4, HBD 3, PSA 119.59, QED 0.25
Compound (SMILES): COc1ccccc1C1C(C(=O)OCCN(C)C)=C(C)N=C2SC(c3ccc(Cl)cc3)=CN21
InChIKey: ZKTDWLJTUNSWPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.02, ALogP 5.19, HBA 7, HBD 0, PSA 54.37, QED 0.51
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: ACXPVQQIYOUAGF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.52, ALogP 5.68, HBA 6, HBD 0, PSA 87.52, QED 0.33
Compound (SMILES): COP(=O)(OC)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: TTWVPXBPTQRGHW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human leukocyte elastase was determined
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 321.25, ALogP 1.21, HBA 7, HBD 0, PSA 99.21, QED 0.75
Compound (SMILES): CCCCP(=O)(CCCC)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: FFIMSWCZXOYUDS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human leukocyte elastase was determined
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 373.41, ALogP 3.68, HBA 5, HBD 0, PSA 80.75, QED 0.62
Compound (SMILES): COc1ccc(-c2nn[nH]n2)cc1OC
InChIKey: WMRZMZRQOCOXLD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.21, ALogP 0.88, HBA 5, HBD 1, PSA 72.92, QED 0.81
Compound (SMILES): COc1ccccc1C1C(C(=O)OCCN(C)C)=C(C(=O)c2ccccc2)N=C2SC(c3c(Cl)cccc3Cl)=CN21
InChIKey: NGXHQBDFQRAXJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 608.55, ALogP 6.7, HBA 8, HBD 0, PSA 71.44, QED 0.2
Compound (SMILES): CCC1=C(C(=O)OCCN(C)C)C(c2ccccc2OC)N2C=C(c3c(Cl)cccc3Cl)SC2=N1
InChIKey: VNUCNKCATYSOBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 532.49, ALogP 6.23, HBA 7, HBD 0, PSA 54.37, QED 0.38
Compound (SMILES): CCOCCC1CN(c2ccccc2)NC1=O
InChIKey: QWUIZGUWAIHJHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 234.3, ALogP 1.58, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccc(OC)cc2)C1
InChIKey: QWKYFMXJKILTAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: XPNWKIYXGJWNLW-VGWMRTNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.48, ALogP 1.64, HBA 4, HBD 3, PSA 86.71, QED 0.68
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Cc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: WKZPWMRGEOWZTC-PPBWNBFDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against Retinoic acid receptor gamma
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.57, ALogP 7.04, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccccn3)cnc12
InChIKey: CWJVNIUJWSHCLE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 485.98, ALogP 5.27, HBA 6, HBD 2, PSA 99.93, QED 0.35
Compound (SMILES): CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)cnc12
InChIKey: FRVZOZPYRXEOAD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 381.86, ALogP 4.44, HBA 5, HBD 2, PSA 78.17, QED 0.66
Compound (SMILES): CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)ccnc12
InChIKey: JVOUAVGOPSBDQT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 351.84, ALogP 4.94, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): COc1ccc(C2C(C(=O)OCCN(C)C)=C(C)N=C3SC(c4c(Cl)cccc4Cl)=CN32)cc1
InChIKey: XNDRHSZPAQLJFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGlu2 expressed in CHO cells assessed as inhibition of (1S,3R)-ACPD-stimulated GTPgammaS binding
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 518.47, ALogP 5.84, HBA 7, HBD 0, PSA 54.37, QED 0.43
Compound (SMILES): N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCCC2)cc1
InChIKey: WVYVDJUDSZRKJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.64, ALogP 4.14, HBA 5, HBD 3, PSA 128.33, QED 0.19
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NC(CC(C)C)C(=O)NCc3ccccn3)nnc12
InChIKey: YFNMAILKOUELHL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 744.89, ALogP 5.43, HBA 9, HBD 3, PSA 160.34, QED 0.12
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCCC(C)C)nnc12
InChIKey: HDAKHMNQQJQBBK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 597.71, ALogP 4.5, HBA 8, HBD 2, PSA 131.24, QED 0.26
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCC(C)CC)nnc12
InChIKey: RSUAWWYWUMUUTA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 597.71, ALogP 4.5, HBA 8, HBD 2, PSA 131.24, QED 0.26
Compound (SMILES): CC1OCC2(CCN(C)CC2)O1
InChIKey: VHBBMEXIWWKUNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 171.24, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCOP(=O)(OCC)OCN1C(=O)c2c(C(C)C)cc(O)cc2S1(=O)=O
InChIKey: VICJTQNBJQDCFY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against Human leukocyte elastase
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 407.38, ALogP 2.82, HBA 8, HBD 1, PSA 119.44, QED 0.65
Compound (SMILES): CCC1CCN(C(=O)C(Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: VFAFHVAMVOWFAO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 540.76, ALogP 4.83, HBA 6, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): COCC1CN(c2ccccc2)NC1=O
InChIKey: FTUMALFXPIWCTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 206.25, ALogP 0.8, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COCCOCC1CN(c2ccccc2)NC1=O
InChIKey: AMOAWDDBTPEPTI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 250.3, ALogP 0.82, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CN(C)CCC1CN(c2ccccc2)NC1=O
InChIKey: FHCPSDXFXQYLPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 233.32, ALogP 1.11, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): C[N+](C)(C)CC1OCCCO1
InChIKey: LMIXMLQCWUANSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.24, ALogP 0.46, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
InChIKey: MWCWNEWLVWIYOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q61224
Assay: Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determined by measuring the stimulation of [35S]GTP-gamma-S, binding (Experiment 1)
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.54, ALogP 4.01, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): C[N+](C)(CC(=O)c1ccccc1)CC1OCCCO1
InChIKey: FBNQCUXIVOFMAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Concentration required to inhibit hydrolytic activity of bovine erythrocyte acetylcholinesterase by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.35, ALogP 1.71, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCC2
InChIKey: CNRQNFFMXHNVBU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 311.43, ALogP 3.15, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1cccc(C(=N)NO)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FJIYDNIQKFTEOQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 495.61, ALogP 3.83, HBA 5, HBD 4, PSA 125.83, QED 0.23
Compound (SMILES): CN[C@@H]1CCCc2ccccc21
InChIKey: JQEUPNKUYMHYPW-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against Monoamine Oxidase B of Bovine liver in competitive inhibition assay at 25 degree C (pH=7.4)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccc(F)c1
InChIKey: DVHCHOPACQEAAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50%
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.37, ALogP 4.05, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccccc1Cl
InChIKey: ZHHNIYKZKGRHDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50%
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 371.82, ALogP 4.56, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): O=C1NN(c2ccccc2)CC1C(O)(c1ccccc1)c1ccccc1
InChIKey: LIORNYCPQQHIBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 344.41, ALogP 3.09, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1NCc1ccc(OC)c(Cl)c1
InChIKey: KVNCMWLMNCGOGL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 438.83, ALogP 5.7, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): CC(C)=CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C
InChIKey: FEZJCRRFSLCOIK-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.42, ALogP 2.72, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CC(C)CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C
InChIKey: WZTJTDWMNKHJMP-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.42, ALogP 2.72, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2C)cc1
InChIKey: XXHLCVDUVSKHAU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.52, ALogP 5.25, HBA 5, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2C(=O)O)cc1
InChIKey: ASNCDNSJHCPGED-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 459.5, ALogP 4.64, HBA 6, HBD 2, PSA 114.54, QED 0.37
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)cc1
InChIKey: GXYPCQWGCDUYBJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.94, ALogP 5.6, HBA 5, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: FREQDJRSODURKP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 449.94, ALogP 5.6, HBA 5, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: FROZKLBPRFBBJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 = 3572 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.33, ALogP 2, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CN[C@H]1CCCc2ccccc21
InChIKey: JQEUPNKUYMHYPW-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against Monoamine Oxidase B of Bovine liver in competitive inhibition assay at 25 degree C (pH=7.4)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CCCCOP(=O)(OCCCC)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: RQWKBHRLQOTLBJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human leukocyte elastase was determined
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.41, ALogP 3.55, HBA 7, HBD 0, PSA 99.21, QED 0.41
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1COP(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OHYGVUGNXAJQNE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human leukocyte elastase was determined
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.39, ALogP 4.07, HBA 7, HBD 0, PSA 99.21, QED 0.51
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIKey: UJMDCPGCQBRYQZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human leukocyte elastase was determined
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 473.44, ALogP 4.35, HBA 7, HBD 0, PSA 99.21, QED 0.43
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: YZVGPAQVKBSMLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50%
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.38, ALogP 3.81, HBA 7, HBD 0, PSA 113.33, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: ONWSWWKTIWJYHM-APULKCGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 782.94, ALogP 4.06, HBA 7, HBD 7, PSA 216.85, QED 0.07
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)CCC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: JMEFEBIKVXSKRO-WQNMWPLOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 796.97, ALogP 4.45, HBA 7, HBD 7, PSA 216.85, QED 0.07
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCCCCCC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: KSLSCXSSWFRIOO-MENGWEKLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 839.05, ALogP 5.62, HBA 7, HBD 7, PSA 216.85, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCCCCC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: AWBQJXZVEKWKLT-HLXFJAIWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 825.02, ALogP 5.23, HBA 7, HBD 7, PSA 216.85, QED 0.06
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: NYULTYGJSFMOPN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.49, ALogP 4.85, HBA 7, HBD 1, PSA 120.38, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VAPNKLKDKUDFHK-UHFFFAOYSA-H
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1297.3
Compound (SMILES): CSC1CN(c2ccccc2)NC1=O
InChIKey: FWCDLXJKEMZLGL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 208.29, ALogP 1.27, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)CCCC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: FCIRISAWKJGVNC-HLXFJAIWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 825.02, ALogP 5.18, HBA 7, HBD 6, PSA 208.06, QED 0.07
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1
InChIKey: GKIYTUZZUSXSMR-UIAACRFSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.47, ALogP 2.25, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CCCC2
InChIKey: KCTFTBCZZUBAKN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory concentration of compound to AT2 receptor of bovine cerebellum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 4.64, HBA 6, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2cccc(Cl)c2)cc1
InChIKey: OICIRVSVHZRBNP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.94, ALogP 5.6, HBA 5, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): Nc1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: FABOGBCGXOXMKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): Nc1noc2ncc(-c3ccccc3)cc12
InChIKey: FDGRAWJKMFJLQE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
InChIKey: OZYQIQVPUZANTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from recombinant thyroid hormone receptor alpha expressed in sf9 cells by scintillation proximity assay
Measurement: Ki = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 355.22, ALogP 5.24, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): Cn1nc(N)c2cc(-c3ccccc3)cnc21
InChIKey: NMRWJHKJBDKAHW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition against human glycogen synthase kinase-3alpha (hGSK-3).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 224.27, ALogP 2.22, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-ZABPBAJSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CCC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]1O[C@@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)C(C)C)[C@H](C)C[C@@H]1OC)C(C)=O
InChIKey: BAWGQDOHWBVYTP-YCWNLYBOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards immunophilin cytosolic protein FK506 binding protein 12 was determined
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 792.06, ALogP 6.14, HBA 11, HBD 2, PSA 158.13, QED 0.09
Compound (SMILES): C=CCC(CC=C)C(=O)C[C@H](O)[C@@H](C)[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H]([C@H](/C=C\C)OC)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChIKey: SRURDSBLZQQWNK-MNFHUBSQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards immunophilin cytosolic protein FK506 binding protein 12 was determined
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 761.99, ALogP 4.87, HBA 11, HBD 3, PSA 169.13, QED 0.09
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2cccc3ccccc23)cc1
InChIKey: YCAYONQECCIPEC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 465.55, ALogP 6.1, HBA 5, HBD 1, PSA 77.24, QED 0.3
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: PCYNRFPIZWFFRC-TYCQWZJGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 328.5, ALogP 3.4, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1
InChIKey: KBVYTXIGZVJMDH-UIAACRFSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 314.47, ALogP 3.01, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC(CCO)CC2)C1
InChIKey: HEZVLCOQNCEDHI-OPEAARRCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 524.69, ALogP 3.28, HBA 5, HBD 4, PSA 114.53, QED 0.36
Compound (SMILES): CNn1c(N)nc2ccccc21
InChIKey: CQFQZOOEUPGOSM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by neuronal NOS from rat cerebellum.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 162.2, ALogP 0.79, HBA 4, HBD 2, PSA 55.87, QED 0.65
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(c2ccccc2)c2nnn[nH]2)cc1
InChIKey: RXTYRHGXOZLOIG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.52, ALogP 4.42, HBA 7, HBD 1, PSA 94.4, QED 0.38
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2c(Cl)cccc2Cl)cc1
InChIKey: AJGGEXGEYWLKKM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.38, ALogP 6.25, HBA 5, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIKey: FDLOBNTWQDSHPF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor alpha) was determined
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.12, ALogP 5.46, HBA 3, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: MRSVQJXDOIUUPY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.3, ALogP 0.24, HBA 3, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CC(C)C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: OZBVCLQSUOXWKI-LZYBPNLTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.49, ALogP 3.5, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): CC(C)CC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: PHRFEDMLKOKUBM-FRKPEAEDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.49, ALogP 3.5, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): NC12CCC(c3ccccc3)(CC1)CC2
InChIKey: JXMVQBDHMBOHDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 201.31, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): NC12CCC(C3CCCCC3)(CC1)CC2
InChIKey: SUPFZQKGRZTQOV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 207.36, ALogP 3.62, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1)Nc1ccccc1
InChIKey: SFOPYGCNCVLSTB-RTWAWAEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 423.59, ALogP 2.86, HBA 3, HBD 4, PSA 68.43, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: LKQZEJBBPOCVHU-RTWAWAEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.71, ALogP 4.2, HBA 4, HBD 3, PSA 86.27, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C(NC(=O)C1Cc2ccccc2CN1)C(=O)O
InChIKey: ONMKFGZUBQSUFN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.41, ALogP 1.97, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): Nc1nc2ccccc2n1N
InChIKey: JPVWRXBVNNXNND-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by neuronal NOS from rat cerebellum.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 148.17, ALogP 0.33, HBA 4, HBD 2, PSA 69.86, QED 0.53
Compound (SMILES): NCc1cccc2c1Cc1ccccc1-2
InChIKey: BJTMBKVDGWKSBR-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 195.26, ALogP 2.72, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIKey: NCMRRZQCMRUVIY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 242.3, ALogP -0.66, HBA 4, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIKey: WOWGEBWXJOUBNT-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 241.31, ALogP 0.1, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCC2CCCCC32)CC1
InChIKey: AFZCODAIYOWGDR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.78
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc(-c3ccccc3)cs2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: JTMYEWHTKPPUQJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 582.79, ALogP 4.31, HBA 7, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): C=CC(CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1
InChIKey: GXVIGVLZKIVXMN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.5, ALogP 6.76, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)O[C@H](C)[C@@H](C)O1
InChIKey: LUBRBIXAPOXZGB-RTBURBONSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit thoracic aorta
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.56, ALogP 5.73, HBA 3, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): CC(C)=C1CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: OENNLFOTSPSKFM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 326.43, ALogP 2.86, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): COc1ccc2c(ccn2CCN(C)C)c1
InChIKey: HRCTXPIFQNOZCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.3, ALogP 2.21, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-RRUVMKMCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): CN(Cc1ccccn1)C(=O)[C@H]1[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2[C@H](C(=O)N(C)Cc3ccccn3)C2(C)C)C1(C)C
InChIKey: IHPQBOLXMJUPEF-WIGWXFGNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was measured against wild-type HIV-1 protease
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 788.99, ALogP 3.81, HBA 8, HBD 4, PSA 165.06, QED 0.13
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1C[C@H]1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]1C(=O)NCc1ccccc1
InChIKey: OFKWXCJKTQUOHD-LAFNQVRVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was measured against wild-type HIV-1 protease
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 702.85, ALogP 3.07, HBA 6, HBD 6, PSA 156.86, QED 0.1
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(C)(C)C
InChIKey: NOXBXXMBNRACPR-RTWAWAEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.7, ALogP 4.06, HBA 3, HBD 3, PSA 59.97, QED 0.36
Compound (SMILES): O=C(CCCCc1ccccc1)C(F)(F)c1ccc(Cc2ccccc2)cc1
InChIKey: DPAHQUXWZUTATE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.46, ALogP 6.35, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CC(C)CC(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: PHRFEDMLKOKUBM-APSNUPSMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.49, ALogP 3.5, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): CC(C)C(=CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C)C(C)C
InChIKey: OKIBGIFZZLLBIL-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.53, ALogP 3.99, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNC1CCCCC1
InChIKey: YPBUSZBTDZOKNZ-URZJWIJPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.53, ALogP 3.84, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)C
InChIKey: RGGGRGFCVIHGAI-JEBQAFNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.44, ALogP 2.48, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCN(CC)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: XEFAZJTWHJDIME-UIAACRFSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 316.49, ALogP 3.26, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CC(N)Cn1ccc2ccc3ccccc3c21
InChIKey: CHMOSHFVZGKONH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested for binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 224.31, ALogP 3.14, HBA 2, HBD 1, PSA 30.95, QED 0.71
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM09151-2 from human cloned dopamine D4 receptor expressed in insect Sf9 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(O)cc2)O[C@H](C)[C@@H](C)O1
InChIKey: BNHLITZQJDEFQG-QZTJIDSGSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit thoracic aorta
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.56, ALogP 5.44, HBA 4, HBD 3, PSA 79.82, QED 0.57
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccccc2OC)C1
InChIKey: VDFXNGPWAIBQSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): O=C(C(CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1)N1CCCCC1
InChIKey: QIQXXEZQGKSKFZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 489.61, ALogP 6.59, HBA 2, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CC(C)C/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: OZBVCLQSUOXWKI-PXNMLYILSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.49, ALogP 3.5, HBA 5, HBD 1, PSA 72.83, QED 0.51