lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)OCc1ccccc1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: MZWIKTNSIAYTJX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.11, ALogP 6.56, HBA 4, HBD 2, PSA 87.74, QED 0.19
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)C(=O)NC3=O
InChIKey: KFLRQWPBYVKYGU-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.42, ALogP 4.24, HBA 5, HBD 1, PSA 79.82, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CC(O)CN(C)C)C(=O)NC3
InChIKey: XIXAQIBBURNBNH-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.55, ALogP 3.61, HBA 6, HBD 2, PSA 71.66, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(O)CCS2(=O)=O
InChIKey: LNVGTRNKWNAINT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte Carbonic anhydrase II was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-SMOSDQRPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-XNFNUYLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-JSJNYSNDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-[D-Pen2, D-Pen5]-enkephalin (2 nM) to Opioid receptor delta 1 of male Sprague-Dawley rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cn1
InChIKey: HWLOTFLJLWOMHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.52, ALogP 3.73, HBA 6, HBD 0, PSA 81.92, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CC(O)CN(C)C)C(=O)NC3=O
InChIKey: NYBAPNLYWRMTJL-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.53, ALogP 3.25, HBA 7, HBD 2, PSA 88.73, QED 0.39
Compound (SMILES): CN(C)CC(O)Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3=O
InChIKey: QSOFUTFSQFZCHZ-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.5, ALogP 3.25, HBA 6, HBD 2, PSA 79.5, QED 0.42
Compound (SMILES): CN(C)CC(O)Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: VKOHANATKXXKCN-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.52, ALogP 3.61, HBA 5, HBD 2, PSA 62.43, QED 0.46
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-WOUAJJJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-GJJHYRHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WEXKAPNOTMKOCB-QHCPKHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 463.58, ALogP 4.44, HBA 4, HBD 2, PSA 91.5, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: ZCLCUGHPNSTPGZ-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against CCK A receptor in cortical cells.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(O)C2
InChIKey: APTGDJCKNMNFID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 7.11 nM (pChEMBL 8.149999618530273)
Descriptors: MW 283.35, ALogP -0.91, HBA 6, HBD 2, PSA 114.53, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)[S+]([O-])CCC2O
InChIKey: DWEPFAMAQPVFBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 267.35, ALogP -0.06, HBA 5, HBD 2, PSA 103.45, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: XKEPEJGXYZMKLY-MRXNPFEDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 373.45, ALogP 2.78, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: HACWJRNIFJVYCL-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.52, ALogP 4.63, HBA 4, HBD 1, PSA 42.2, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1-c1ccccc1
InChIKey: GCECVVNNQAGVDQ-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 442.56, ALogP 4.55, HBA 5, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): CC[C@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-FEHORTKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: DCSWPRCIUSJRHW-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.56, ALogP 4.55, HBA 5, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)CC(O)CS2(=O)=O
InChIKey: ZGRYQDHDZGJMNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 283.35, ALogP -0.91, HBA 6, HBD 2, PSA 114.53, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(O)CC[S+]2[O-]
InChIKey: XEROSHXMTSNDBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 267.35, ALogP -0.06, HBA 5, HBD 2, PSA 103.45, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccn1
InChIKey: DZAJUMUURWTCSD-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.55, ALogP 3.74, HBA 7, HBD 2, PSA 115.21, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccncc1
InChIKey: LTDNMCUFDBNGQS-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 443.55, ALogP 3.74, HBA 7, HBD 2, PSA 115.21, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccc1
InChIKey: HXFUJOKOASMZRU-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.56, ALogP 4.35, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-ACZWYYKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)OCC)NC(=O)Nc1ccc(Cl)cc1
InChIKey: SVSAJVRNZAELLC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.04, ALogP 5.38, HBA 4, HBD 2, PSA 87.74, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: QTDIMHOBCIUGOA-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.49, ALogP 2.89, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)Nc1cccc(OC)c1
InChIKey: WCLONOKYROXQCI-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.57, ALogP 4.26, HBA 4, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: XKEPEJGXYZMKLY-INIZCTEOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 373.45, ALogP 2.78, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: GFPMZWGDMXJVLR-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.49, ALogP 4.62, HBA 3, HBD 2, PSA 53.06, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)CNC3=O
InChIKey: FZZDUVAXHUWJEJ-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.49, ALogP 4.61, HBA 6, HBD 1, PSA 81.21, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1C
InChIKey: WVLILWRHPIPBFE-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 380.49, ALogP 3.19, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): C1COCCOCCOCCOCCOCCO1
InChIKey: XEZNGIUYQVAUSS-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of ANS binding to TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as BC50 for ANS binding to TTR at 5 uM in presence of 150 mM K+ by fluorescence-based assay (Rvb = 3 uM)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 0.1, HBA 6, HBD 0, PSA 55.38, QED 0.62
Compound (SMILES): CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-CPLUKWAASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of 9 (2 nM) binding to Opioid receptor kappa 1 of rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CCC1C[C@@H](O)CC(=O)O1
InChIKey: QVBVQHTXLPNXEY-ZMFCMNQTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]acetate into cholesterol.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 433.52, ALogP 5.68, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)N1CCCC1)NC(=O)Nc1cccc(OC)c1
InChIKey: DTSANQSRTBGPPK-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 488.67, ALogP 4.8, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCCC1
InChIKey: LZWUQKXHVUHBBN-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 448.61, ALogP 4.86, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIKey: FYXRGLSUYBQDPY-IWGRKNQJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17680 nM (pChEMBL 4.75)
Descriptors: MW 329.4, ALogP 3.75, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCCN)c4c21)CNC3=O
InChIKey: YDMFMASUROFRIE-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.47, ALogP 4.03, HBA 4, HBD 2, PSA 64.98, QED 0.49
Compound (SMILES): Nc1n[nH]c(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: VWKYWZGILRQBCP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92517 nM (pChEMBL 4.033999919891357)
Descriptors: MW 258.33, ALogP 0.71, HBA 5, HBD 2, PSA 74.07, QED 0.85
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1cccc(OC)c1
InChIKey: WCLONOKYROXQCI-HXUWFJFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 435.57, ALogP 4.26, HBA 4, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SCCC2=O
InChIKey: WKLCYOHFTPREOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte Carbonic anhydrase II was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 249.34, ALogP 1.07, HBA 5, HBD 1, PSA 77.23, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(=O)CCS2(=O)=O
InChIKey: HYVMOJOTZLNZPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte Carbonic anhydrase II was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 281.34, ALogP -0.24, HBA 6, HBD 1, PSA 111.37, QED 0.76
Compound (SMILES): CC1(C)CC1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: JHLKLBNQQLKWOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.51, ALogP 4.17, HBA 5, HBD 0, PSA 69.03, QED 0.61
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1
InChIKey: GFMBISIECXFEJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.98, ALogP 4.9, HBA 3, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): C[C@H]1C[C@@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-WMLDXEAASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): CCCCCc1cc(O)cc(O)c1
InChIKey: IRMPFYJSHJGOPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 17260 nM (pChEMBL 4.760000228881836)
Descriptors: MW 180.25, ALogP 2.83, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(O)CCS2
InChIKey: UGQVTTBSGZLNIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte Carbonic anhydrase II was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 251.35, ALogP 0.92, HBA 5, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(F)cc2)cc1
InChIKey: HDQQMCAWIOCJQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.49, ALogP 4.29, HBA 6, HBD 0, PSA 78.26, QED 0.44
Compound (SMILES): C[C@@H]1C[C@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-PBHICJAKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: OKFKXUMMUSRABT-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 453.58, ALogP 4.63, HBA 3, HBD 3, PSA 102.5, QED 0.54
Compound (SMILES): CC1(Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2=O)CC1
InChIKey: YOZCXTOUYGNYMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.49, ALogP 3.92, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): O=C(CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(C1CCCCC1)C1CCCCC1)OCc1ccccc1
InChIKey: PTDFHLSKIRCZAD-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 543.71, ALogP 6.28, HBA 4, HBD 2, PSA 91.5, QED 0.29
Compound (SMILES): C[C@H]1C[C@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-YOEHRIQHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): CCC(C)CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: QRQYCYDIULIUKB-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): Cc1ccccc1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: WNCYUQUVRZHMFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 430.53, ALogP 4.34, HBA 5, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: HFIFVZJSVOBZSV-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of cysteine protease cathepsin K of rat
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.46, ALogP 2.88, HBA 5, HBD 3, PSA 113.18, QED 0.55
Compound (SMILES): CC(C1CC1)n1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: VYZKNVAXMQPLHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.49, ALogP 4.09, HBA 5, HBD 0, PSA 69.03, QED 0.63
Compound (SMILES): C[C@H]1C(Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2=O)[C@@H]1C
InChIKey: HUPDAGNLIGTVIB-HUUCEWRRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.51, ALogP 4.02, HBA 5, HBD 0, PSA 69.03, QED 0.62
Compound (SMILES): COc1cc2c3c(c1)Oc1ccccc1CC3N(C)CC2
InChIKey: HRTZYXZOCORGOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 281.36, ALogP 3.57, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCN1CCc2cc(OC)cc3c2C1Cc1ccccc1O3
InChIKey: GLJAYJNZUWWZNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 295.38, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCN1CCc2cc(O)cc3c2C1Cc1ccccc1O3
InChIKey: KAVZPHXMOSLALD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: PMYHTAALPQZLPL-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(Br)c1
InChIKey: WSAFEXDWHKVCHC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membrane was determined by using [3H]DTG as the radioligand
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.25, ALogP 2.71, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2-c2ccccc2)cc1
InChIKey: DLKXEUZPQFMNLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.5, ALogP 4.03, HBA 5, HBD 0, PSA 69.03, QED 0.49
Compound (SMILES): CC(C)(C)n1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: ZUQFJMIWJIBLTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 382.49, ALogP 3.74, HBA 5, HBD 0, PSA 69.03, QED 0.69
Compound (SMILES): CC(=O)NC(C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1C(C(=O)N(C)Cc2ccccc2)CC2CCCCC21)C(C)O
InChIKey: UKLJHVZDGRSRNQ-PUYAWPFOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonistic activity against Tachykinin receptor 2 was determined in the rat colon muscularis mucosae (RC)
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 643.79, ALogP 3.03, HBA 7, HBD 3, PSA 141.05, QED 0.31
Compound (SMILES): CC(=O)NC(C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
InChIKey: POEPROHXWZELFO-XNWJXSQGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonistic activity against Tachykinin receptor 2 was determined in the rat colon muscularis mucosae (RC)
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 639.75, ALogP 2.6, HBA 7, HBD 4, PSA 149.84, QED 0.18
Compound (SMILES): CC(=O)OCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C
InChIKey: FQFQVINPQPAWNY-ROHNOIKCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibition of cathepsin D
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 563.69, ALogP 1.81, HBA 7, HBD 5, PSA 171.13, QED 0.17
Compound (SMILES): CCN1CCc2cc(O)cc3c2C1Cc1ccccc1O3
InChIKey: KAUFSVBKTMJNMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.36, ALogP 3.66, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2C1Cc1ccccc1O3
InChIKey: VBCXNXPMHJAVIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 309.41, ALogP 4.35, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC1c3c(cccc3O2)CCN1C
InChIKey: NJOWQKJICXXAMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 281.36, ALogP 3.57, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C
InChIKey: KWRXVLZWXUNSLX-SBFWRKJZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibition of cathepsin D
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 519.68, ALogP 2.66, HBA 5, HBD 5, PSA 144.83, QED 0.21
Compound (SMILES): CCCN1CCc2c(Br)ccc3c2C1Cc1cc(OC)ccc1O3
InChIKey: BSWKXFMIYCXSMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 388.31, ALogP 5.12, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3nccs3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: HUQIOADISQYXAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.51, ALogP 3.62, HBA 7, HBD 0, PSA 81.92, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CCCCC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: VSFNTSQLLVIKMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Human whole blood (HWB) cell
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.54, ALogP 4.7, HBA 5, HBD 0, PSA 69.03, QED 0.58
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cc(OC)ccc1O3
InChIKey: LJKQCNMRYOFRFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 4.35, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCCCC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: UXGYZWVDHKVCAF-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.4, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.65
Compound (SMILES): CCCCCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: HPVLXQQLAZVFDW-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.64
Compound (SMILES): CCCCCC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: DLHLNQHTGXZBBC-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCN1CCc2cccc3c2C1Cc1cc(OC)ccc1O3
InChIKey: GWBJQVOEGZWAOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 295.38, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: GKQXKYNSXSUMNB-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): OCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QBCRXYXVIXBVGH-PNHWDRBUSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf duodenum adenosine deaminase
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 282.26, ALogP -2.07, HBA 9, HBD 4, PSA 133.75, QED 0.5
Compound (SMILES): CCCCCCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: UVKVKWNAZYZACY-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.4, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)c3c2CCC3)cc1
InChIKey: BOSZYMVYZMPZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 4.03, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(C)CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: WDZSWTMVECINSR-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 225.29, ALogP 1.72, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: ADQANUWWTHCQCN-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 211.26, ALogP 1.48, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCCCC3)cc1
InChIKey: HPZDJXIFUWJBKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.87, ALogP 5.77, HBA 2, HBD 0, PSA 17.82, QED 0.54
Compound (SMILES): CC(C)CNC(=O)[C@H](CCC(=O)O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O
InChIKey: XXRGSFKBMOSNFU-LDVJMBRRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibition of cathepsin D
Measurement: Ki = 79700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 549.67, ALogP 1.72, HBA 6, HBD 6, PSA 182.13, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCCC3)cc1
InChIKey: OEGAQBIDXGHOKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.9, ALogP 4.48, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCC(F)C3)cc1
InChIKey: OUWFYTHABPBKTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.83, ALogP 5.03, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): COc1ccc2c(c1)CC1c3c(ccc(Br)c3CCN1C)O2
InChIKey: PUNAIHMZORVACK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.25, ALogP 4.34, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cc(O)ccc1O3
InChIKey: JKQPZWDOWPWNQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: CXGNADHMTVMSMN-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 211.26, ALogP 1.48, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCCCC3)cc1
InChIKey: JKYXBRQGOLJYPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.93, ALogP 4.87, HBA 4, HBD 0, PSA 51.96, QED 0.59
Compound (SMILES): CCN1CCc2c(Br)ccc3c2C1Cc1cc(OC)ccc1O3
InChIKey: VNJVDPRFGIWXFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Clc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)cc1
InChIKey: XHEZUEUUXQZLJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.28, ALogP 6.12, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIKey: XOWMWHDYXOHIHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 3.96, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
InChIKey: PCGXWSCASZVBJT-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 2242 nM (pChEMBL 5.650000095367432)
Descriptors: MW 251.33, ALogP 3.14, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CCCCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: NROFNXMIPRUFIY-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor of rat cerebral cortex synaptosomes of rat cerebral cortex
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CCCCC3)cc1
InChIKey: VAQBLDJCKUZCTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.87, ALogP 5.47, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])c2ccccc12)C(CS)Cc1ccccc1.[Na+]
InChIKey: QIUXALDIIDJRNF-UHFFFAOYSA-M
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against angiotensin I converting enzyme (ACE) from rabbit lung
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 401.51, ALogP 3.81, HBA 4, HBD 3, PSA 83.47, QED 0.43
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)c3c2CCCCC3)cc1
InChIKey: ZEXKREHQAIROAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.84, ALogP 5.46, HBA 2, HBD 0, PSA 17.82, QED 0.57
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)c3c2CCCCC3)cc1
InChIKey: GIWZTQFUECPCLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.39, ALogP 4.81, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1c(Br)cc(Br)c(O)c1-3
InChIKey: RAIOTDNIRNEUDH-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.12, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(Br)c(O)c1-3
InChIKey: LOSIOYLXOVSGIE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1c(Br)ccc(O)c1-3
InChIKey: YDXYUMUNNLVNQU-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.23, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@H](C2)N(C)CC3
InChIKey: HJSGUUPPOBQDHU-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc(Br)c(CC2c3c(O)ccc(Br)c3CCN2C)c1
InChIKey: IQBSBUKJNHJCGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding Affinity was determined against Dopamine receptor D2 in rat striatal membranes using [3H]- spiperone radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 441.16, ALogP 4.7, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): CC(=N)NCCSC[C@@H](N)C(=O)O
InChIKey: KQPLTXABUXNVDD-ZCFIWIBFSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Concentration required for inhibition of endothelial Nitric Oxide Synthase in human
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.28, ALogP -0.28, HBA 4, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)c3c2CCCCC3)cc1
InChIKey: PVETUCWAJULHIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human prostaglandin G/H synthase 1 in platelet-rich plasma measured by the presence of thromboxane A2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.82, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CC(=N)NCCSCC[C@@H](N)C(=O)O
InChIKey: MOLOJNHYNHBPCW-SSDOTTSWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 0.11, HBA 4, HBD 4, PSA 99.2, QED 0.28
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1c(Cl)ccc(O)c1-3
InChIKey: SZKXJANEEVRYQY-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.77, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.8