lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1OC(F)F
InChIKey: XFXOEBPBGTXXDH-OFNKIYASSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.57, ALogP 4.28, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N/C(N)=N\CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)OCc2ccccc2)C(O)c2nc3ccccc3s2)cc1
InChIKey: XDHZCIYLIIEAJR-DHQNKXEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 840.04, ALogP 5.07, HBA 10, HBD 4, PSA 196.62, QED 0.06
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cnn(-c3ccccc3)c2OCCC(C)C)cs1
InChIKey: XFZGXHVUFVVRJY-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.69, ALogP 6.16, HBA 8, HBD 2, PSA 89.81, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC(Cc2ccccc2)c2ccc(OCC(F)(F)F)cc2)ccc1O
InChIKey: FSWYDOVOAWEOEP-FHZUCYEKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 524.56, ALogP 4.31, HBA 6, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccs4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: OWXBYSRVRRDSOB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 568.12, ALogP 6.22, HBA 10, HBD 1, PSA 92.53, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(-c3ccc(N=[N+]=[N-])cc3)n2)cc1
InChIKey: RVWKKECIRPQFJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against Prostaglandin G/H synthase 1
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 343.31, ALogP 5.81, HBA 3, HBD 0, PSA 66.58, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(Cc1cccnc1S)CC(C)C
InChIKey: WAAZJBUXRKHJNM-IJHRGXPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.59, ALogP 3.06, HBA 5, HBD 3, PSA 80.32, QED 0.51
Compound (SMILES): C[C@@H](Nc1ncnc2c1sc1ccccc12)c1ccccc1
InChIKey: WXXYNGFRGPWDFC-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced Tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 305.41, ALogP 5.02, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CC5CC4CO5)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: RVKYRDAVSOIYPT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 475.35, ALogP 4.08, HBA 7, HBD 1, PSA 90.05, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2nccs2)ccc1O
InChIKey: FEAIEGLSRLTACR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.56, ALogP 2.83, HBA 7, HBD 4, PSA 111.55, QED 0.39
Compound (SMILES): c1cncc(CCCN2C3CCC2CC3)c1
InChIKey: SIJPWMCZRXRBKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 216.33, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): c1cncc(CCN2C3CCC2CC3)c1
InChIKey: UEEWQVIDNZDBTO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 202.3, ALogP 2.25, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Oc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: URKMLGAUGBZDSY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of bovine clone in radioligand binding assay
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 214.27, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): N=C(N)c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)O)c2)c1
InChIKey: FJEAIYBDDQAFGU-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 4.09, HBA 4, HBD 4, PSA 112.09, QED 0.25
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cc(F)ccc3c2C1F
InChIKey: WQEIMXLYYCJJQH-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 641.81, ALogP 8.48, HBA 3, HBD 4, PSA 98.91, QED 0.16
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)ccc1O
InChIKey: PAUXKMKAYVZHIA-KNQAVFIVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.55, ALogP 3.1, HBA 7, HBD 4, PSA 117.12, QED 0.36
Compound (SMILES): Cc1ncc(CO)c(C=O)c1O
InChIKey: RADKZDMFGJYCBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 167.16, ALogP 0.4, HBA 4, HBD 2, PSA 70.42, QED 0.63
Compound (SMILES): COc1ccc([C@@H]2c3nc(C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: ACMPQUAKYNONQE-FDFHNCONSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 403.43, ALogP 4.11, HBA 5, HBD 1, PSA 77.88, QED 0.71
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: RMGWEAQQLIKPLW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity fo retinoic acid receptor RAR alpha
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.32, ALogP 5.73, HBA 3, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): CNC(=O)CCCCC(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: AEQVWHWUJWAWAQ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.6, ALogP 2.3, HBA 6, HBD 5, PSA 127.76, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2ccccc2)ccc1O
InChIKey: GTHURDNXWAMVPK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 426.54, ALogP 3.37, HBA 5, HBD 4, PSA 98.66, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N=[N+]=[N-])cc2)cc1
InChIKey: UBOLXNPTLLXANI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 343.31, ALogP 5.81, HBA 3, HBD 0, PSA 66.58, QED 0.34
Compound (SMILES): CCNCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: VTCDHOQFPYTIFV-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.5, ALogP 3.91, HBA 6, HBD 2, PSA 89.91, QED 0.57
Compound (SMILES): CCCSc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: CQHSRRONBVIJRO-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.56, ALogP 5.3, HBA 6, HBD 1, PSA 77.88, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(C(=O)NO)cc2)ccc1O
InChIKey: QEUKHXXNKFPKOL-OFNKIYASSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 485.56, ALogP 2.49, HBA 7, HBD 6, PSA 147.99, QED 0.15
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: JISUVVYQUNDVBH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 498.58, ALogP 3.14, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21
InChIKey: YZCCPMVBDYCXOW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 528.61, ALogP 2.5, HBA 8, HBD 2, PSA 97.96, QED 0.39
Compound (SMILES): CN(C)C(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: FUIYCLZYHPHVHS-RDGATRHJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.62, ALogP 3.07, HBA 6, HBD 4, PSA 118.97, QED 0.32
Compound (SMILES): COc1cc(C[C@H](C)N)c(OC)cc1C
InChIKey: NTJQREUGJKIARY-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1C
InChIKey: NTJQREUGJKIARY-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1S)CC(C)C
InChIKey: DKYCKWKKKJFMCV-FPOVZHCZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.6, ALogP 3.66, HBA 4, HBD 3, PSA 67.43, QED 0.51
Compound (SMILES): CCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: JMCMZOQWXJPCLI-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 431.49, ALogP 4.75, HBA 5, HBD 1, PSA 77.88, QED 0.61
Compound (SMILES): C[C@H]1/C(=C/C(=O)OCCN(C)C)CCC2C1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIKey: GMHWATCMBXIANN-PPOOWJADSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.58, ALogP 3.46, HBA 5, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): CCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1
InChIKey: GHOXGYVOJHFBKS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.39, ALogP 4.51, HBA 5, HBD 2, PSA 73.91, QED 0.6
Compound (SMILES): CNC(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: OFJBFKQSUVELST-QPPBQGQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.59, ALogP 2.73, HBA 6, HBD 5, PSA 127.76, QED 0.28
Compound (SMILES): COC(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: LSHFXHJUWNRXDE-QPPBQGQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 484.57, ALogP 3.16, HBA 7, HBD 4, PSA 124.96, QED 0.26
Compound (SMILES): Cc1nccnc1C1CN2CCC1CC2
InChIKey: ROMFTAFFSMTCNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 203.29, ALogP 1.59, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccco3)ccc12)C1CC1
InChIKey: IJMSMJUUYYSKBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 267.29, ALogP 3.17, HBA 3, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: FUQAHBLEGDXXKS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.43, ALogP 2.95, HBA 4, HBD 3, PSA 103.95, QED 0.64
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CCN(Cc2ccccc2)C1
InChIKey: HDONVKMMRZKRCC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.34, ALogP 4.44, HBA 5, HBD 2, PSA 87.05, QED 0.45
Compound (SMILES): COc1ccc(CCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: LYPHXRVPGKYZDR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 380.47, ALogP 1.64, HBA 6, HBD 4, PSA 107.89, QED 0.39
Compound (SMILES): COc1ccc(C(C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
InChIKey: PBLFIWYLJNNORA-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.59, ALogP 3.37, HBA 7, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1CCCNN1C(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: JMNSYQVLGRFSQE-MNOVXSKESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 315.37, ALogP 0.21, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: DQVPZOKGUAQGTM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 524.67, ALogP 2.97, HBA 7, HBD 1, PSA 65.75, QED 0.36
Compound (SMILES): CC1CCC(OC(=O)Cc2ccncc2)CC1
InChIKey: NKAHXGOZOPYCMD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.31, ALogP 2.75, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(Cc1ccncc1)OC1=CC2CCC1C2
InChIKey: PFEGXRRLJGZVRH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 229.28, ALogP 2.48, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)Cc1ccncc1)C2
InChIKey: NSQKKDPESVFIHD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 273.38, ALogP 3.38, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)N[C@@H](C(=O)CC)C(C)CC
InChIKey: IWWYEUSBHSDVOX-KVMCETHSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.59, ALogP 2.08, HBA 6, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC[C@H]2COC(C)(C)O2)[C@H]1C#Cc1ccccc1
InChIKey: MQSZJAFZHAIISG-VAANPZKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 501.58, ALogP 5.04, HBA 7, HBD 1, PSA 86.58, QED 0.34
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N1CCCCN1
InChIKey: IEHZWPSZVCILAW-SNVBAGLBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 257.33, ALogP 0.67, HBA 4, HBD 3, PSA 81.67, QED 0.5
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-MMZFVREHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): COc1ccc(C[C@@H]2C[C@@H](NCc3ccnc4ccccc34)CCN2C(=O)c2cc(C)cc(C)c2)cc1
InChIKey: FJKPUNUCNIPOHX-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.65, ALogP 5.87, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)N1CCc2ccccc2C1
InChIKey: BZDNZMAIXJGVGF-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.41, ALogP 2.33, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): CC(C)(CN(CC(=O)NC(CCC/N=C/N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
InChIKey: LTVJYZXRRBSKBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 480.42
Compound (SMILES): NCCCSCCCN=C(N)N
InChIKey: AIRLQKQLSDTMAQ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 190.32, ALogP -0.27, HBA 3, HBD 3, PSA 90.42, QED 0.29
Compound (SMILES): N=C(N)NCCCSCCCNC(=N)N
InChIKey: DJADGLADMILJRX-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 232.36, ALogP -0.53, HBA 3, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): NCCCOCCCN=C(N)N
InChIKey: WQMCKPBCJWLQNU-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 174.25, ALogP -0.98, HBA 3, HBD 3, PSA 99.65, QED 0.26
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-MLJWKTOOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)cc1)C1CC1
InChIKey: VFPUTAJBKCVDIW-VXKWHMMOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.51, ALogP 3.65, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): NCCCCC(NC(=O)CN(CC1(c2ccccc2)CCCC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: NGKBEHNBFCCOSR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 493.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N1NCCC[C@H]1C(=O)O
InChIKey: UVWSNLIRCRFZEV-ZJUUUORDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 301.34, ALogP 0.12, HBA 5, HBD 4, PSA 118.97, QED 0.41
Compound (SMILES): COC[C@@H]1CCCNN1C(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: YZESNXPVWTXSOW-NEPJUHHUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 301.39, ALogP 0.69, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N1NCCC[C@H]1CO
InChIKey: YGKWWBDJTLTOFW-MNOVXSKESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 287.36, ALogP 0.03, HBA 5, HBD 4, PSA 101.9, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC3CCCCC3)CC2)c2cc(Cl)ccc21
InChIKey: XJLDDZIBCMCXGL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 512.53, ALogP 6.81, HBA 3, HBD 0, PSA 28.48, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)c3ccccc23)ccc1O
InChIKey: WXVKLLMRCJZGIX-BVAGGSTKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.6, ALogP 5.13, HBA 6, HBD 4, PSA 107.89, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: FUKHGCVTMAEHRG-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.52, ALogP 4.38, HBA 7, HBD 4, PSA 117.12, QED 0.2
Compound (SMILES): CN(C)C1CCc2ccccc2C1c1ccccc1
InChIKey: NLOSPVRQRDAXEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)C1Cc2ccccc2C(c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N/C=N/CCCC(NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: IGRCAZNQYXPQOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.36
Compound (SMILES): N#CCCNCCCCCCCNC(=N)N
InChIKey: MSYHKTZFEGULNG-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 225.34, ALogP 0.92, HBA 3, HBD 4, PSA 97.72, QED 0.25
Compound (SMILES): Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: UXCAQJAQSWSNPQ-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit HIV reverse transcriptase
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 244.22, ALogP -0.54, HBA 5, HBD 2, PSA 84.32, QED 0.73
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: JWVSNNPXFZNTNU-LPHOPBHVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.55, ALogP 2.76, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3cccnc3)C2)cc1
InChIKey: RDGBZPAYYHGGML-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.45, ALogP 2.56, HBA 5, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)cc1)C1CC1
InChIKey: FQZYGNJVECNYLH-VXKWHMMOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 410.56, ALogP 3.91, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): NCCCCC(NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: RDRHNQRAGYVVLX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 465.4
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.2, ALogP -0.8, HBA 6, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): N=C(N)c1cc(-c2nc(-c3ccccc3)cs2)cs1
InChIKey: AOJMSGJXUIRAIF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 285.4, ALogP 3.82, HBA 4, HBD 2, PSA 62.76, QED 0.57
Compound (SMILES): CCSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: LCFWLZQDVKEWFJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.52, ALogP 4.93, HBA 5, HBD 2, PSA 62.76, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC(C)(C)C)CC2)c2cc(Cl)ccc21
InChIKey: PONFEEVYOJAPRZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.49, ALogP 6.28, HBA 3, HBD 0, PSA 28.48, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1
InChIKey: ZZTJLVZEYMOZSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.41, ALogP 2.23, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3ccc4ncccc4c3)ccc12)C1CC1
InChIKey: JFZGEPPVLYJUNT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: ZOZPVKJSFYNWLP-VMPREFPWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 588.75, ALogP 5.26, HBA 5, HBD 3, PSA 120.6, QED 0.28
Compound (SMILES): c1cnc(C2CN3CCC2CC3)cn1
InChIKey: JNCZFHRKMBPTOW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 189.26, ALogP 1.29, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1
InChIKey: BYCNZNACMLNDQF-XWGMSIGLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.56, ALogP 6.09, HBA 5, HBD 1, PSA 68.12, QED 0.27
Compound (SMILES): Clc1ccc(CCN(CC2CC2)[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
InChIKey: KUFHVKLXHYGCLV-FCHUYYIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.42, ALogP 5.65, HBA 2, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): CCCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SNRSWLYCALRVHB-RTWAWAEBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 383.41, ALogP 5.65, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OCCCF)N3C)cc1
InChIKey: PMAARTJYORLLSI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 319.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN1C2CCC1C(C(=O)OCCF)C(c1ccc(I)cc1)C2
InChIKey: FWXXADKIJMPYFM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 417.26, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC(C)(CN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
InChIKey: IWAQYXMBYJRGPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 467.42
Compound (SMILES): NCCCCC(NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: FVEMXCSGNPVPIT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 439.37
Compound (SMILES): N=C(N)NCCCOCCCNC(=N)N
InChIKey: BAJPVZCGJJFQBD-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 216.29, ALogP -1.25, HBA 3, HBD 6, PSA 133.03, QED 0.17
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(CO)(c3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: QJMOSYCFKFRZPQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 521.49, ALogP 6.64, HBA 3, HBD 1, PSA 45.47, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1)C(=O)O
InChIKey: XLQIXQOAVGBSPU-JLSDUUJJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.49, ALogP 1.99, HBA 5, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1
InChIKey: SCRVXZMJVSWCQE-QMMLZNLJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.61, ALogP 3.64, HBA 7, HBD 1, PSA 116.69, QED 0.39
Compound (SMILES): CN(C)C1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: XZCKHECUBFUSAR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 301.82, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCF)C(c1ccc(I)cc1)C2
InChIKey: ZGXAYJRDGRNZLT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): Clc1ccc(CCN[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
InChIKey: NREHOBGKKWFKES-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 341.33, ALogP 4.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ZWAOHEXOSAUJHY-ZIYNGMLESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XACKNLSZYYIACO-DJLDLDEBSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 256.26, ALogP -1.26, HBA 6, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(C(=O)c4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: WBNCFWWSSBHOBE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 419.53, ALogP 3.3, HBA 3, HBD 2, PSA 93.73, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(C(=O)Cc4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: LOADNDVCIWWUJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.56, ALogP 3.23, HBA 3, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: IPMFWGVMTQRHTK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.58, ALogP 2.85, HBA 4, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)cc1)C1CC1
InChIKey: SJDGVHQTEPPTSY-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 463, ALogP 3.75, HBA 5, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1
InChIKey: SCRVXZMJVSWCQE-YYWHXJBOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 2182 nM (pChEMBL 5.659999847412109)
Descriptors: MW 515.61, ALogP 3.64, HBA 7, HBD 1, PSA 116.69, QED 0.39
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@H]2[C@@H]2c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@H]2c2ccc(O)cc2)[C@H](c2ccc(O)cc2)O5)O[C@H]3c2ccc(O)cc2)cc1
InChIKey: YQQUILZPDYJDQJ-KGDQSQJYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of his-tagged SARS-COV2 S-RBD binding to C-terminal Fc-tagged human ACE2 expressed in HEK293 cells incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 906.94, ALogP 10.43, HBA 12, HBD 10, PSA 220.76, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: AKNTXIDUJIVJSN-DEOSSOPVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 4.73, HBA 4, HBD 2, PSA 91.5, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2CCCF
InChIKey: NXMMKEXYZVPSRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 384.29, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2CCCF
InChIKey: HYOCBKWWTDMMMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1)c1csc(-c2cccnc2)n1
InChIKey: JSPIFTWKMOPKHZ-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.6, ALogP 4.07, HBA 7, HBD 1, PSA 84.42, QED 0.35
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2)cc1
InChIKey: QIPPGLRRKJCTOV-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.47, ALogP 3.03, HBA 5, HBD 1, PSA 82.43, QED 0.55
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: LNIOBOYWQUFRMI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity at human CCK2 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 560.65, ALogP 5.78, HBA 4, HBD 1, PSA 90.03, QED 0.28
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3csc(-c4cccnc4)n3)C2)cc1
InChIKey: DZXOBJYKYJVJJV-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.56, ALogP 3.68, HBA 7, HBD 1, PSA 84.42, QED 0.4
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: ICDXLEXUWOLRPG-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
InChIKey: QFTNRJFCJNHEPW-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Br)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: PIJBNYBVOJKCCA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.55, ALogP 5.61, HBA 10, HBD 1, PSA 97.46, QED 0.23
Compound (SMILES): O=C(OCCF)C1C(c2ccc(I)cc2)CC2CCC1N2CCCF
InChIKey: JFMYYNPBZLJDKB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 463.31, ALogP 4.1, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1cccc(OC)c1S)CC(C)C
InChIKey: ZRAVEDCBYCDDKB-FPOVZHCZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.62, ALogP 3.67, HBA 5, HBD 3, PSA 76.66, QED 0.45
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3ccc(F)c(F)c3)ccc12)C1CC1
InChIKey: DTGPKFQJLDVXNF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.31, ALogP 3.86, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Clc1ccc(CCN(CC2CC2)[C@H]2CCCC[C@H]2N2CCCC2)cc1Cl
InChIKey: KUFHVKLXHYGCLV-YADHBBJMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 395.42, ALogP 5.65, HBA 2, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): COc1ccc([C@@H]2c3nc(-c4ccccc4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: UIYNSXMUJGBENK-GMQQYTKMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.51, ALogP 5.46, HBA 5, HBD 1, PSA 77.88, QED 0.42
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12)C1CC1
InChIKey: FXJZPZMEETZHRB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.32, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3cccc(F)c3F)ccc12)C1CC1
InChIKey: BONMYDUTHDSTHA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.31, ALogP 3.86, HBA 2, HBD 2, PSA 57.78, QED 0.77