lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: FZBCCWWEILQSAK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity against Angiotensin II receptor, type 2 binding
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 646.13, ALogP 5.77, HBA 9, HBD 1, PSA 146.2, QED 0.14
Compound (SMILES): Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)COC2
InChIKey: SKICTLZCYREIRF-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.24, ALogP 1.62, HBA 7, HBD 6, PSA 130.61, QED 0.41
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin)
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): Fc1ccc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: PTKJETUJAPZSQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.47, ALogP 4.45, HBA 2, HBD 1, PSA 22.27, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: NKPDKJVQROXIIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.52, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): Fc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NSJANYUTRNGXRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.56, ALogP 6.05, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NGVLXUDHOKGWPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 444.57, ALogP 7.11, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): Fc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: WOQPWODQIGGKJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): COc1ccc2c(c1)CC[C@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-SJBKTWHCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition constant against angiotensin I converting enzyme
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: CKSVYVHLZNMXLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): Nc1nc(O)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIKey: CPXNAWWJUOPIJB-LBPRGKRZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory activity against Escherichia coli thymidylate synthase
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 428.41, ALogP 0.91, HBA 8, HBD 7, PSA 203.55, QED 0.26
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: DWUAAOIZQFTYQP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O
InChIKey: ZWPVDHAWHOQDPJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63447
Assay: The compound was tested for the binding affinity against Neuropeptide Y receptor type 4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.51, ALogP 4.23, HBA 6, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): c1ccc(CNC[C@H]2CCc3ccc4[nH]ccc4c3O2)cc1
InChIKey: AERWLNZHDGJKMO-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity for the Dopamine receptor D2S was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 292.38, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4ccccc43)c2)CC1
InChIKey: CBLUNKVNKSMVMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured in vivo for its binding affinity at Dopamine receptor D2 using [3H]spiperone as radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.6, ALogP 5, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: FYIDHFRPPMSWNW-FLVLSHQESA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 327.81, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=C1Cc2c(cccc2OCCNCc2ccccc2)N1
InChIKey: CVWQKEFTSSJDLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 282.34, ALogP 2.35, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: DYWYWIOQKKRAST-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2
InChIKey: QFMUIHJMDMGJAY-UNMCSNQZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.93, ALogP 3.85, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: DYRDLGSOGTZXBW-KRWDZBQOSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC(C)c1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: UKJZJVXQQWGKEN-FQEVSTJZSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.91, ALogP 4.28, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: CMZUAEAPKGOQSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 232.29, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: UNSHXMLAORMCQA-KRWDZBQOSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-GYSLRPEDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor in the mouse cerebral cortex
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: QLOZGTZEJDNWFT-KRWDZBQOSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(CCc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: VUVHONBYYKJWAW-KRWDZBQOSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: LPGUYDKCWIULOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.51, ALogP 4.32, HBA 3, HBD 1, PSA 31.5, QED 0.63
Compound (SMILES): CN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1
InChIKey: PXKGUWFDUOGBTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 311.41, ALogP 2.69, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CCCc1cc(C)cc(N)n1
InChIKey: QGCCHDIBMYPTPX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 150.22, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(NCc4ccccc4)CC3)cc2)cc1
InChIKey: MALRHJHVJCYQHD-PUUKEUDRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIKey: RRLGEVWMENCJGJ-IRLDBZIGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 455.56, ALogP 2.61, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): Nc1nccc2ccccc12
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 594000 nM (pChEMBL 3.2300000190734863)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NHFLJQCBAJUWAE-XCOQAZTISA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): CCC1(C2=NCCN2)Cc2ccccc2O1
InChIKey: RATZLMXRALDSJW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1
InChIKey: WKYNDNVMBNENDU-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.56, ALogP 3.42, HBA 6, HBD 2, PSA 111.16, QED 0.63
Compound (SMILES): Cc1cc(C)nc(N)c1
InChIKey: BRBUBVKGJRPRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C#N)ccc4c3=O)C[C@@H]21
InChIKey: AROSMOXZDJFPHJ-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro antagonistic activity against alpha-1B receptor in rat spleen.
Measurement: Kd = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 416.48, ALogP 2.23, HBA 6, HBD 1, PSA 91.12, QED 0.7
Compound (SMILES): COCCOC(=O)N(C)C1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1
InChIKey: KVUZGLYOUHGFEF-SLXFGWRHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.63, ALogP 3.37, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC4(C3)OCCO4)cc2)cc1
InChIKey: KVNBSMBKXVJFRN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.54, ALogP 3.03, HBA 6, HBD 2, PSA 111.16, QED 0.65
Compound (SMILES): O=C(O)CCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: FKJPZJACCBMNKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to rat adenosine A2A receptor
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.4, ALogP 3.09, HBA 6, HBD 1, PSA 89.49, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
InChIKey: KQQGSWIVATVKRC-HNAYVOBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro antagonistic activity against alpha-1B receptor in rat spleen.
Measurement: Kd = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4CCNC4=O)CC3)cc2)cc1
InChIKey: XXCBSIYZQACPFC-OBFZPWGMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.58, ALogP 2.68, HBA 5, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(O)C3)cc2)cc1
InChIKey: SMIPFSAKTAQFJC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.5, ALogP 2.64, HBA 5, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4C(=O)CNC4=O)CC3)cc2)cc1
InChIKey: DVNVXZQJDUVWTB-RWWKDMOOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 501.56, ALogP 2.2, HBA 6, HBD 3, PSA 142.11, QED 0.47
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(Nc4ccccc4)CC3)cc2)cc1
InChIKey: KHCVBQLHKXPRJT-GMLYINLCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIKey: WAAOLVVQWSHZNT-ZPAAKOCQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 195.12, ALogP -0.64, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(C)S(C)(=O)=O)C3)cc2)cc1
InChIKey: CPDXTLZUFAYJLD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 510.63, ALogP 2.54, HBA 6, HBD 2, PSA 130.08, QED 0.53
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): NCCSSCCN
InChIKey: APQPRKLAWCIJEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): CC(N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed in Xenopus laevis oocytes at pH 5.5 by two-electrode voltage clamp assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
InChIKey: PHGWDAICBXUJDU-SNVBAGLBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12
InChIKey: PHGWDAICBXUJDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
InChIKey: ZZORFUFYDOWNEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCN(CC)C(=S)S
InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N
Target: Gasdermin-D (SINGLE PROTEIN), Mus musculus
UniProt: Q9D8T2
Assay: Inhibition of GSDMD in mouse monocyte/macrophages assessed as inhibition of pyroptosis in presence of Cu2+
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: YPELFRMCRYSPKZ-UHFFFAOYSA-N
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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCCCC3)cc2)cc1
InChIKey: NPZDPBHMFYXBRP-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 403.5, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1
InChIKey: BTZXQMHZPVTFBL-YITPRAEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(NCc4ccccc4)C3)cc2)cc1
InChIKey: ZYWQCDFNGKDOSB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(Nc4ccccc4)C3)cc2)cc1
InChIKey: LJNWPYWHBAYDNO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COCCOC(=O)N(Cc1ccccc1)C1CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: YHTDLXCRQOJRHH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 610.73, ALogP 4.94, HBA 7, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): CC(N)C(O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: VDDUJINYXKGZLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 7411.7 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1
InChIKey: JARNORYOPMINDY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine D4 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 485.63, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MGCMVGTZTCDFSS-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: MBYQFUKERMUKDQ-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccc(OC)cc2C1O3
InChIKey: JHBJXFJNSKBBLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 8211.3 nM (pChEMBL 5.090000152587891)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: ZGWVRJWWDJNRNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 26644.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 422.48, ALogP 4.12, HBA 6, HBD 1, PSA 73.02, QED 0.64
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: ZFQPOANUZSLNNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 5999.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.43, ALogP 3.8, HBA 5, HBD 1, PSA 63.79, QED 0.7
Compound (SMILES): CCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: PPAUYLKOXHOIRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 3807.6 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: WENKIEOMTSYROD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 47361.5 nM (pChEMBL 4.329999923706055)
Descriptors: MW 408.45, ALogP 3.81, HBA 6, HBD 1, PSA 73.02, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OCC)ccc2C1O3
InChIKey: BDIZCMDNZUBLMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 8624 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(C)ccc2C1O3
InChIKey: WZEWMBNWOJJFNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 3884.2 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DYCJFJRCWPVDHY-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity of compound towards Nucleoside transporter es-type by facile competitive binding flow cytometric assay using the human K562 chronic melogenous leukemia cell line
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: CFROMQQFSYBIHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 4093 nM (pChEMBL 5.389999866485596)
Descriptors: MW 378.43, ALogP 3.72, HBA 5, HBD 1, PSA 63.79, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1Oc3ccc4[nH]c(C)cc4c3CN1CC2
InChIKey: KPZUVZJSQLBQHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 43462.7 nM (pChEMBL 4.360000133514404)
Descriptors: MW 350.42, ALogP 3.94, HBA 4, HBD 1, PSA 46.72, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: GVRIVFLIGBHYRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 4187.1 nM (pChEMBL 5.380000114440918)
Descriptors: MW 362.43, ALogP 4.1, HBA 4, HBD 1, PSA 54.56, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CO)C2
InChIKey: RNUCRXHRBPLYTA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(C)c2C1O3
InChIKey: BLDNOAIVFGARLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1731.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Oc4ccccc4)ccc2C1O3
InChIKey: QELYJMWPIJVOGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2033.9 nM (pChEMBL 5.690000057220459)
Descriptors: MW 454.53, ALogP 5.89, HBA 5, HBD 1, PSA 63.79, QED 0.39
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]- diprenorphine from delta-W284E-receptor expressed in HEK 293 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.34, ALogP 0.75, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: QCKRJTMYXCHUDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 5760.1 nM (pChEMBL 5.239999771118164)
Descriptors: MW 348.4, ALogP 3.71, HBA 4, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): Cc1ccccc1CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WCFYDVIQAOFHDK-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZFPIEKGCAIJSAU-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OC(C)C)c34)OC21
InChIKey: QPMSDLVPDBQHOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 4737 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)cc34)OC21
InChIKey: IWGSNHPEKKRXQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 17980.7 nM (pChEMBL 4.75)
Descriptors: MW 320.39, ALogP 3.93, HBA 3, HBD 1, PSA 37.49, QED 0.74
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): Cc1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: RFGAQVIVJYKHHC-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O
InChIKey: NEBCAMAQXZIVRE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(Cc4ccccc4)C(C)=O)C3)cc2)cc1
InChIKey: CYDOQDKDFWIELG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: FABDEVCIFFZYAX-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.52, ALogP 3.56, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)CC1
InChIKey: ANEFYSGBRXOCQZ-WRALFONMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.61, ALogP 4.25, HBA 4, HBD 3, PSA 67.43, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OMJRXFOHHLLDFR-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.42, ALogP 0.73, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): c1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: JHLJHQQFPBTTJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 332.49, ALogP 5.37, HBA 1, HBD 1, PSA 19.03, QED 0.6
Compound (SMILES): Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)COC2
InChIKey: SKICTLZCYREIRF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 292.24, ALogP 1.62, HBA 7, HBD 6, PSA 130.61, QED 0.41
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NGVLXUDHOKGWPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.57, ALogP 7.11, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): Fc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: WOQPWODQIGGKJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): COc1ccc2c(c1)CC[C@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-SJBKTWHCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition constant against neutral endopeptidase
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: CKSVYVHLZNMXLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): Nc1nc(O)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIKey: CPXNAWWJUOPIJB-LBPRGKRZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against recombinant Pneumocystis carinii TS
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.41, ALogP 0.91, HBA 8, HBD 7, PSA 203.55, QED 0.26
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: DWUAAOIZQFTYQP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): c1ccc(CNC[C@H]2CCc3ccc4[nH]ccc4c3O2)cc1
InChIKey: AERWLNZHDGJKMO-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity for the Human Dopamine receptor D3 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 292.38, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): O=C1Cc2c(cccc2OCCNCc2ccccc2)N1
InChIKey: CVWQKEFTSSJDLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro low binding affinity towards Dopamine receptor D2 by the displacement of [3H]spiperone radioligand in rat striatal membranes
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 282.34, ALogP 2.35, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: DYWYWIOQKKRAST-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC2
InChIKey: QFMUIHJMDMGJAY-UNMCSNQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human Beta-3 adrenergic receptor
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.93, ALogP 3.85, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: DYRDLGSOGTZXBW-KRWDZBQOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 359.85, ALogP 3.16, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CC(C)c1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: UKJZJVXQQWGKEN-FQEVSTJZSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.91, ALogP 4.28, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: CMZUAEAPKGOQSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 232.29, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: UNSHXMLAORMCQA-KRWDZBQOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-GYSLRPEDSA-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 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: QLOZGTZEJDNWFT-KRWDZBQOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(CCc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: VUVHONBYYKJWAW-KRWDZBQOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 364.27, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1
InChIKey: PXKGUWFDUOGBTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.41, ALogP 2.69, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CCCc1cc(C)cc(N)n1
InChIKey: QGCCHDIBMYPTPX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 150.22, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIKey: RRLGEVWMENCJGJ-IRLDBZIGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 455.56, ALogP 2.61, HBA 5, HBD 4, PSA 116.76, QED 0.2