lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(c1ccncc1)n1cc(C)c2ccccc21
InChIKey: JFXXREWKFGYUCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 265.36, ALogP 4.02, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): NCCCCCCCCCCc1cccnc1
InChIKey: SOZBJQHYMWHOEA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.39, ALogP 3.7, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)cc2Br)cc1N1CCNCC1
InChIKey: RJIYNRXLZPCZPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.36, ALogP 2.98, HBA 5, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): N#Cc1cc(C(=O)N/N=C/c2ccc(CO)c3ccccc23)ccc1O
InChIKey: BUYVLDHDDYAAED-SSDVNMTOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 345.36, ALogP 2.67, HBA 5, HBD 3, PSA 105.71, QED 0.5
Compound (SMILES): N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCSCC2)o1
InChIKey: KABXIVJJYZKNDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.5, ALogP 1.08, HBA 8, HBD 2, PSA 91.26, QED 0.54
Compound (SMILES): CC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: WUACEHRKTXWVKL-LQKURTRISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 463.97, ALogP 4.91, HBA 4, HBD 2, PSA 82, QED 0.42
Compound (SMILES): CC(=O)NC(C)C(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: FIGSBZVTOUAGLI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 528.23, ALogP 4.78, HBA 5, HBD 1, PSA 75.94, QED 0.5
Compound (SMILES): CC(=O)N(C)CC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: ACPMOXVLJKNTRY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 528.23, ALogP 4.73, HBA 5, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(C(=N)N)c2)n1
InChIKey: HKMDEQIJNRKKNH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 491.55, ALogP 3.93, HBA 6, HBD 3, PSA 130.93, QED 0.28
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Cl)n(-c2cccc(C(=N)N)c2)n1
InChIKey: XKWMCMSZCZLLBU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.99, ALogP 3.68, HBA 6, HBD 4, PSA 156.95, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)N(O)C1CCCCC1
InChIKey: SNOLZCVFSGCMIF-ACCUITESSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.38, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)NO
InChIKey: NJQJPKBDKOPBGI-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 213.24, ALogP 2.36, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): CCCN(c1ccncc1)n1ccc2cc(OC)ccc21
InChIKey: SYFFAEMYTWTOCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.72, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): Cc1cccc(NCNC2N=C(c3cc[nH]n3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: YTGBKAHCXKZZPK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 3.5, HBA 6, HBD 3, PSA 102.48, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3c[nH]cn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: FSMKRXSKTRURHZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.55, ALogP 3.67, HBA 5, HBD 3, PSA 119.55, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3nccn3C)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: ZBKAHQXTUGZLOF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 486.58, ALogP 3.68, HBA 6, HBD 2, PSA 108.69, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: OCWLXZANZZFWCX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 483.57, ALogP 4.34, HBA 5, HBD 2, PSA 103.76, QED 0.56
Compound (SMILES): CC1(C)CC=C(c2ccc(F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: MZLZEMLQPLDQNL-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 396.46, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: WIZHKNTXIRSNRK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 178 nM (pChEMBL 6.75)
Descriptors: MW 434.58, ALogP 7.2, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIKey: WOYOBZXISFCRDD-STBIYBPSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 454.53, ALogP 4.12, HBA 5, HBD 2, PSA 105.79, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CCN(CC)C(=O)Cn1ccc2c(/C=N/NC(=O)c3ccc(O)c(Cl)c3)cccc21
InChIKey: SDWCCUHKTHMBKN-ZMOGYAJESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 426.9, ALogP 3.63, HBA 5, HBD 2, PSA 86.93, QED 0.45
Compound (SMILES): COc1cc(Cl)c(C)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1
InChIKey: ZSAWOSLZSDFTLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.94, ALogP 2.88, HBA 6, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cnccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: KOEIHWXONGXVSY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 484.56, ALogP 3.73, HBA 6, HBD 2, PSA 116.65, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ncc[nH]3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: DTHSYMUBBFRCQB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.55, ALogP 3.67, HBA 5, HBD 3, PSA 119.55, QED 0.52
Compound (SMILES): Cc1cccc(NCNC2N=C(c3nccs3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: JDYKYAAEGHKWPH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.62, ALogP 4.24, HBA 7, HBD 2, PSA 86.69, QED 0.5
Compound (SMILES): CC(C)N(O)C(=O)/C=C/c1ccc2ccccc2c1
InChIKey: YSPUHKNSTMTKLQ-CSKARUKUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 255.32, ALogP 3.48, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: ZZLLLCNRSQXFHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 905.96, ALogP -1.1, HBA 20, HBD 5, PSA 338.78, QED 0.04
Compound (SMILES): CCCCC/C=C\CCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: NWRHJZYWOLKOEW-SREVYHEPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.42, ALogP 4.86, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CCCN(c1ccncc1)n1cc(C=O)c2ccccc21
InChIKey: OCTRGLRMRCYOEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.34, ALogP 3.53, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(F)cc(Br)cc2F)cc1N1CCNCC1
InChIKey: PRWQFBKBXHTAPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.32, ALogP 2.95, HBA 5, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1N1CCNCC1
InChIKey: ZHQDDUBFKUDWMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 416.33, ALogP 3.21, HBA 5, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc(CN=C=S)cc4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: QYVRXDNHVNNEIV-ILORQFCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]- DAMGO radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): C[C@H](CNc1cccc(CC(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XLHISXVBDXEKEW-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 362.86, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccc(CO)c2ccccc12)c1ccc(O)c(F)c1
InChIKey: SJEQPXGXMCTCKR-UFFVCSGVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 338.34, ALogP 2.94, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1N1CCNCC1
InChIKey: JFOODCMHJBJBFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4CN=C=S)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: IDVCTKLFKIONIA-ILORQFCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]- DAMGO radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): NCCCCCCCCCCCCCCc1c[nH]cn1
InChIKey: NWWFCAFBMXDHNK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.47, ALogP 4.59, HBA 2, HBD 2, PSA 54.7, QED 0.49
Compound (SMILES): O=C(Cc1cccc2ccccc12)NO
InChIKey: XGUXBPGHSYDTSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 201.22, ALogP 1.89, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): NCCCCCCCCCCCCCc1c[nH]cn1
InChIKey: VNMMBNWUESETSJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 265.44, ALogP 4.2, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): C[C@H](CNc1ccc(C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: OZIAJCOMKLQAHB-PXAZEXFGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.83, ALogP 3.16, HBA 4, HBD 4, PSA 81.59, QED 0.59
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4N=C=S)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ASQKMNDCAVTNOQ-OWGJQLEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]- DAMGO radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc(N=C=S)c4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HUGRODXDKPWVHV-OWGJQLEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]- DAMGO radioligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): c1nc(CCCCCCCCCCN2CCCC2)c[nH]1
InChIKey: ZWBZUWWQDRQBAX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.46, ALogP 4.17, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1cccc2c1cnn2CCCNC1=NCCN1)C(=O)O)OCc1ccccc1
InChIKey: PMYKPYVULHEBGS-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccccc1
InChIKey: UYZDHOARIGTLJD-XMHGGMMESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 303.36, ALogP 4.23, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CN(c1ccncc1)n1ccc2cc(Br)ccc21
InChIKey: LCPXLRHRFOEFHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.18, ALogP 3.7, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): CCCN(c1ccncc1)n1c(C)cc2ccccc21
InChIKey: JCEBKNUYKMFQGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 4.02, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): C#CCN(c1ccncc1)n1ccc2ccccc21
InChIKey: KUBLGYWISNGZNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 2.94, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): C/C(=C\C(=O)N(C)O)c1ccc2ccccc2c1
InChIKey: FUOZIQVWFBVCDY-PKNBQFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 241.29, ALogP 3.09, HBA 2, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): C=CCN(c1ccncc1)n1ccc2ccccc21
InChIKey: HPHYXLXHERUQOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.32, ALogP 3.49, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): CC(C)N(c1ccncc1)n1ccc2ccccc21
InChIKey: LWXMYCZRAJRIND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 3.71, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)s1
InChIKey: KMJVEYIACAOTSD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 271.39, ALogP 3.14, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): c1ccc(-c2cnoc2)c(NCC2=NCCN2)c1
InChIKey: CDXFPRMENPXJMR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): O=C(N[C@H](CNC(=O)c1ccc2cnn(CCCNC3=NCCN3)c2c1)C(=O)O)OCc1ccccc1
InChIKey: NIMMIDDHNJYCGX-HXUWFJFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: CYVBBSVZKCLSIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 263.3, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CN(c1ccncc1)n1ccc2cc([N+](=O)[O-])ccc21
InChIKey: QVETYJWSBDNUGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.28, ALogP 2.84, HBA 5, HBD 0, PSA 64.2, QED 0.54
Compound (SMILES): CCCN(c1ccncc1)n1ccc2cc(Cl)ccc21
InChIKey: HQWVGYBVUZNQFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.78, ALogP 4.37, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CCCN(c1ccncc1)n1ccc2cc(Br)ccc21
InChIKey: ZGKKKWMQYVOFGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.23, ALogP 4.48, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)NC(=O)c2cc[n+](CCC)cc2)cc1OC.[I-]
InChIKey: PVCXYDNNKJBZPH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.73, ALogP 7.04, HBA 4, HBD 1, PSA 68.51, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(COC(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1.[I-]
InChIKey: DEAMSYXHRYOCMF-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.73, ALogP 7.28, HBA 4, HBD 0, PSA 59.72, QED 0.16
Compound (SMILES): O=C(Oc1cccc(O)c1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NBSOGEPSWSTCKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.36, ALogP 3.34, HBA 7, HBD 5, PSA 119.25, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)NC(=O)c2ccc[n+](CCC)c2)cc1OC.[I-]
InChIKey: KIRKUINZBSOABQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.73, ALogP 7.04, HBA 4, HBD 1, PSA 68.51, QED 0.12
Compound (SMILES): O=C(NO)c1ccc([N+](=O)[O-])cc1
InChIKey: NORABPMBUQMZLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 182.13, ALogP 0.71, HBA 4, HBD 2, PSA 92.47, QED 0.4
Compound (SMILES): CC1Cc2ccccc2C1=O
InChIKey: BEKNOGMQVKBMQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 146.19, ALogP 2.06, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OCCCCCCCCCCCCCC.[I-]
InChIKey: JOYILVUIZDCENA-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 694.08, ALogP 11.86, HBA 4, HBD 0, PSA 59.72, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cc[n+](C)cc2)C(C)=O)cc1C(C)(C)C.[I-]
InChIKey: CTLHHQDEUKUNEC-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 537.81, ALogP 8.08, HBA 3, HBD 0, PSA 50.49, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2ccc[n+](C)c2)C(C)=O)cc1C(C)(C)C.[I-]
InChIKey: ZMSZAFJHKMVQHZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.81, ALogP 8.08, HBA 3, HBD 0, PSA 50.49, QED 0.15
Compound (SMILES): CCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1C(C)(C)C.[I-]
InChIKey: MYUXOYPIVCKJEB-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.7, ALogP 6.52, HBA 3, HBD 0, PSA 50.49, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCSc2nc(O)c3c4c(sc3n2)CCCC4)CC1
InChIKey: WJRALOSJXSFZEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 456.64, ALogP 4.2, HBA 8, HBD 1, PSA 61.72, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: OCGNQQOEEKCTPC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards gastrin/Cholecystokinin type B receptor from rat brain using [125I]CCK-8 as the radioligand
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 495.58, ALogP 4.48, HBA 5, HBD 2, PSA 103.76, QED 0.53
Compound (SMILES): O=C(C#Cc1ccccc1)NO
InChIKey: AWFPOGFCGFJTMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 161.16, ALogP 0.54, HBA 2, HBD 2, PSA 49.33, QED 0.33
Compound (SMILES): Cc1cccc(F)c1
InChIKey: BTQZKHUEUDPRST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 110.13, ALogP 2.13, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CC1Cc2ccc(F)cc2C1=O
InChIKey: BABIQLUCYVRCIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 164.18, ALogP 2.2, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ZHEJHXNDACXDRD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1F)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ULRPSUUXJOSUHQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.7, ALogP 3.82, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: KWZAOORTSIYEAN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1.[I-]
InChIKey: LEXXOCXMBVMUNG-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 481.7, ALogP 6.78, HBA 3, HBD 0, PSA 50.49, QED 0.18
Compound (SMILES): COc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SLHHOJZYTMNFRR-OKXSDPAFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding epidermal growth factor (HB-EGF) shedding
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.37, ALogP 3.41, HBA 5, HBD 2, PSA 88.1, QED 0.38
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: DZWVTHAIOWIVNT-ZQHDKMAOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding epidermal growth factor (HB-EGF) shedding
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 444.35, ALogP 3.02, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: YYRRVFYCIQQYHU-JWRCQZCYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding epidermal growth factor (HB-EGF) shedding
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 426.36, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2CCC)C(C)=O)cc1OC.O=S(=O)([O-])C(F)(F)F
InChIKey: YCNMLNBJGJUOSC-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.78, ALogP 7.66, HBA 4, HBD 0, PSA 59.72, QED 0.13
Compound (SMILES): COc1ccc(C)cc1
InChIKey: CHLICZRVGGXEOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 122.17, ALogP 2, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): COc1cccc(C)c1
InChIKey: OSIGJGFTADMDOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 122.17, ALogP 2, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: YMNMPQRISIFNCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 458.65, ALogP 4.16, HBA 8, HBD 1, PSA 73.38, QED 0.25
Compound (SMILES): CCOCCOc1ccc([P@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-UKPGIYTDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COc1ccc([P@@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: ZJYCLDORACELQK-AYLZSAKASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 472.4, ALogP 3.81, HBA 5, HBD 2, PSA 88.1, QED 0.26
Compound (SMILES): COc1ccc([P@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: ZJYCLDORACELQK-WHUARKNTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 472.4, ALogP 3.81, HBA 5, HBD 2, PSA 88.1, QED 0.26
Compound (SMILES): C[C@H](CNc1ccccc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: IUDHYTDAODRVLB-DYVFJYSZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.82, ALogP 3.46, HBA 3, HBD 3, PSA 44.29, QED 0.73
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 137.14, ALogP 1.9, HBA 2, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: RGDBBRGPGZALER-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 416.6, ALogP 4.29, HBA 2, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-DNOBIOAJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding epidermal growth factor (HB-EGF) shedding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: VSZKUIZXGWUDLH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.73, ALogP 3.69, HBA 3, HBD 3, PSA 87.66, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)Nc1ccccc1-c1ccccc1
InChIKey: DCLLIIGZJAINFF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.8, ALogP 5.35, HBA 2, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccccc1
InChIKey: BZZVTPZKPMXERH-DENIHFKCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.54, ALogP 4.27, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC1=C(CCCCC(=O)NCCCNCCCNC(=O)CCCCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c(O)cccc2C1=O
InChIKey: PLPYYVZBGMJQIJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 671.79, ALogP 4.91, HBA 9, HBD 5, PSA 178.97, QED 0.14
Compound (SMILES): C[C@@H]1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CNC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIKey: JYZAMOIPPVMSMJ-CPWRVDDYSA-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 cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 588.71, ALogP 4.26, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CC1=C(CCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: WSEUXBNQRSSHJB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant fused MBP-CDC25B3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.27, ALogP 2.64, HBA 3, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C
InChIKey: RPEMCHYEPZNXLW-NVXWUHKLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.47, ALogP 2.38, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): OCCSCC(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: ACCBGMZOEFJHJZ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.43, ALogP 1.36, HBA 9, HBD 4, PSA 116.32, QED 0.44
Compound (SMILES): C=CCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: XNNTZLFLHGTMNW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 267.29, ALogP 2.46, HBA 6, HBD 2, PSA 75.86, QED 0.71
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: LYTGQQFBDSMLSD-VDKIKQQVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.64, ALogP 3.56, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): COC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: LYTGQQFBDSMLSD-GIFXNVAJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.64, ALogP 3.56, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): OCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: STQPWMSEOLADHB-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 271.28, ALogP 1.27, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(OC(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: QWZMAQRSGSBPHQ-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.61, ALogP 4.75, HBA 6, HBD 0, PSA 61.8, QED 0.57
Compound (SMILES): CC(C)(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XJTUBPYIIOWNPG-ZJSXRUAMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 481.64, ALogP 4.1, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1
InChIKey: OGHIDHUMQVCJLH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 579.63, ALogP 5.47, HBA 4, HBD 2, PSA 102.06, QED 0.28
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(C(=O)O)cc1
InChIKey: RZRJFCIXLUAQCE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): OCC(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: XOLURXZZWXSYJS-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 301.31, ALogP 0.63, HBA 8, HBD 4, PSA 116.32, QED 0.55
Compound (SMILES): O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIKey: YUOOYQDBXTWPKL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.78, ALogP 2.59, HBA 7, HBD 0, PSA 83.43, QED 0.32
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C#N)cc3)[C@@H](C)C2)CC1
InChIKey: KQHWUFNWNPCEGY-UGKGYDQZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 460.63, ALogP 3.73, HBA 6, HBD 0, PSA 76.36, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1
InChIKey: AFWOHVRVYWZEPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human carbonic anhydrase II at 37 degree Centigrade
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.41, ALogP -3.5, HBA 7, HBD 6, PSA 213.86, QED 0.22
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-WVQWTBLQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
InChIKey: LULHPKFDNFSVFW-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 561.51, ALogP 4.46, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): O=C(O)/C=C/C(=O)NCc1ccccc1
InChIKey: BHWGQIYJCMMSNM-VOTSOKGWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 205.21, ALogP 0.94, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CCOC(=O)CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(OC2CCN(C(C)=N)CC2)cc1
InChIKey: CSHXIHWIECFVRC-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 565.7, ALogP 3.86, HBA 7, HBD 3, PSA 149.87, QED 0.19