lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N(C)C
InChIKey: SKJYBEQFKWHPED-FPCRFSAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.73, ALogP 4.52, HBA 4, HBD 2, PSA 72.88, QED 0.58
Compound (SMILES): Cn1c(/C=N/O)[n+](C)c2ccccc21.[Cl-]
InChIKey: LNNRTJSIPNUGCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel acetylcholinesterase (AChE) activity by 50% 
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 190.23, ALogP 0.81, HBA 3, HBD 1, PSA 41.4, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCCN([C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](S)Cc1ccccc1
InChIKey: NGDNUGHDWIHTPR-ACRUOGEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of purified rat kidney Neutral endopeptidase.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.57, ALogP 2.72, HBA 4, HBD 3, PSA 86.71, QED 0.55
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIKey: YXRYBYLDTDHXDS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 302.31, ALogP 0.83, HBA 5, HBD 1, PSA 117.82, QED 0.61
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: ZYHNUHSLMAJAAL-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 464.28, ALogP 2.69, HBA 7, HBD 3, PSA 150.08, QED 0.32
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(Cl)(Cl)Cl
InChIKey: YAHFPZRNVXPGHX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.64, ALogP 2.53, HBA 5, HBD 1, PSA 117.82, QED 0.44
Compound (SMILES): CN(Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: JPSOZHHZNISERU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 506.68, ALogP 3.68, HBA 7, HBD 1, PSA 87.12, QED 0.37
Compound (SMILES): CC(=O)c1cccc(OCC(O)CN2CCCCC2)c1
InChIKey: FPWIQSIIEYYWPP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 9073 nM (pChEMBL 5.039999961853027)
Descriptors: MW 277.36, ALogP 2.11, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: NVSXFDQTCYVKHH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 509.65, ALogP 5.38, HBA 5, HBD 2, PSA 70, QED 0.28
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12
InChIKey: CGNGWURGADZDKB-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.4, ALogP 4.26, HBA 4, HBD 2, PSA 112.78, QED 0.48
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: JUJMXNOTAKANCC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.23, ALogP 4.41, HBA 4, HBD 2, PSA 112.78, QED 0.54
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(CCc1cccc2cccnc12)P(=O)(O)O
InChIKey: AVFZYNJSZQOSLL-XADRRFQNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.48, ALogP 4.86, HBA 5, HBD 4, PSA 132.89, QED 0.21
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)o1
InChIKey: LKRGLBXFALOHLE-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.39, ALogP -0.07, HBA 8, HBD 5, PSA 200.31, QED 0.31
Compound (SMILES): CC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: AVUQOEJJLMBSNY-SBNLOKMTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 363.31, ALogP 2.7, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: KTCCCXMNJFFEIS-BWKNWUBXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 428.52, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-HVVAYYAISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: KNTGAQCSZBBOMA-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 706.33, ALogP 6.17, HBA 5, HBD 1, PSA 117.82, QED 0.15
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](S)Cc2ccccc2)CCCC1
InChIKey: QKYIOXOQENXWBI-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.56, ALogP 2.47, HBA 5, HBD 5, PSA 115.73, QED 0.37
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccccc1)[C@H]2c1ccccc1
InChIKey: URXGPOFPBIBVGT-JIRNRHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
InChIKey: HDBKVGRWBKUKBB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.55, ALogP 2.98, HBA 5, HBD 4, PSA 135.96, QED 0.38
Compound (SMILES): Nc1c2ccccc2nc2cc(Cl)ccc12
InChIKey: IRSNBSGPKPZUDV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The competitive inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 228.68, ALogP 3.62, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): O=C(CCc1ccccc1)c1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: YKPBKGMQMVWAGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.57, ALogP 4.2, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)c1cccc(OCC(O)CN2CCCCC2)c1
InChIKey: HIWSPAOYMSSPJM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OCC(O)CN1CCOCC1
InChIKey: ZXPWSOLCSBLNQC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.52, ALogP 3.73, HBA 5, HBD 1, PSA 59, QED 0.54
Compound (SMILES): C=CCN1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)C1
InChIKey: LXPHZHBUHUZDRJ-SKCDSABHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 478.59, ALogP 3.26, HBA 6, HBD 2, PSA 101.11, QED 0.25
Compound (SMILES): CC(C)N(CC(O)COc1ccccc1C(=O)CCc1cccc2ccccc12)C(C)C
InChIKey: UXLNGOOPOYAJCH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.59, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C1(C)CCCCC1
InChIKey: SWIWERVMTLKNLQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.48, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1
InChIKey: QTSPAYWZFDRSJK-ACCUITESSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.39, ALogP 4.95, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@H](C=O)CC(=O)O
InChIKey: IEEBOWICSGFLHF-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.48, ALogP 0.71, HBA 8, HBD 5, PSA 187.17, QED 0.31
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cs1)C(=O)CSCc1ccccc1Cl
InChIKey: UVOJEXKUDHCDHQ-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 627.12, ALogP 3.36, HBA 9, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): Nc1ccc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12
InChIKey: OIOBOFOPRWBXKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 285.35, ALogP 0.97, HBA 4, HBD 3, PSA 87.04, QED 0.72
Compound (SMILES): Nc1c(Br)cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc12
InChIKey: QUOFAOMLWDCZES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.25, ALogP 1.73, HBA 4, HBD 3, PSA 87.04, QED 0.71
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Br)c([N+](=O)[O-])c2nc[nH]c12
InChIKey: QIYWJENRDMXKGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.23, ALogP 2.06, HBA 5, HBD 2, PSA 104.16, QED 0.61
Compound (SMILES): O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ZVVYAPAWNNSOSQ-XXBNENTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 434.55, ALogP 4.15, HBA 4, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: RMIVAAULYORDDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.65, ALogP 5.01, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1NC(=O)OC(C)(C)C
InChIKey: OJRVMIQQALPZAF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 524.55, ALogP 3.04, HBA 9, HBD 3, PSA 177.41, QED 0.25
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)N(C)C
InChIKey: GCHUGBRBONFHAI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 331.35, ALogP 0.68, HBA 5, HBD 1, PSA 121.06, QED 0.58
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ARNGIGOPGOEJCH-ZNMIVQPWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 493.52, ALogP -2.74, HBA 7, HBD 8, PSA 252.32, QED 0.07
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1
InChIKey: HMFQDQWWBMGIAU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.78, ALogP 3.76, HBA 4, HBD 2, PSA 112.78, QED 0.59
Compound (SMILES): CC(C)N(CC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1)C(C)C
InChIKey: JSNDCQGRLFHLCA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.53, ALogP 4.07, HBA 5, HBD 2, PSA 70, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CNCC(c1ccccc1)c1ccccc1
InChIKey: FMIVAZYAYOFSEE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.62, ALogP 5.66, HBA 4, HBD 2, PSA 58.56, QED 0.24
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C2(C)CCCCC2)c1
InChIKey: BRIDULNVONKRHN-JQIJEIRASA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 350.46, ALogP 5.87, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): C=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: YHUUDEBWXZFPLZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.32, ALogP 4.18, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(CCOc1ccc(CC(NCc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: IQDMENHHEMPWSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 549.63, ALogP 5.36, HBA 7, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2/C(=N/N)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: MZOMKUYJYYAAQK-RIHQVDFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 509.61, ALogP 4.42, HBA 7, HBD 3, PSA 113.07, QED 0.15
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OCC(O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: AWALKBINULQLLD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 543.71, ALogP 7.21, HBA 4, HBD 2, PSA 58.56, QED 0.11
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: HCPYODFBLHRECO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.44, ALogP 2.59, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C(C)(C)C
InChIKey: APXNUGHTPSKBAO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 334.42, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C(C)=N)C2)cc1
InChIKey: ZZOCOMQLTZHDOI-UXMRNZNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.58, ALogP 3.07, HBA 6, HBD 3, PSA 124.96, QED 0.32
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C1(C)CCCCC1
InChIKey: QANMIASYTMOQAE-BMRADRMJSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.49, ALogP 6.18, HBA 2, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: OWKHETGLSIQENA-HMTLIYDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.53, ALogP 2.36, HBA 6, HBD 3, PSA 109.9, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: RCOCUDLLDUXJHJ-CVEARBPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.35, ALogP 3.41, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C(=N)N)C2)cc1
InChIKey: FKIDKZHGPZRWGT-HMTLIYDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.57, ALogP 1.97, HBA 6, HBD 4, PSA 150.98, QED 0.27
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: WKMQFZVGKFJKRI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 379.32, ALogP 3.38, HBA 4, HBD 2, PSA 112.78, QED 0.59
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: DUUULCZHOOURRO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.78, ALogP 3.76, HBA 4, HBD 2, PSA 112.78, QED 0.59
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
InChIKey: RJTNBPZVAKKVNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 from ram seminal vesicles
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 443.47, ALogP 3.42, HBA 6, HBD 2, PSA 98.21, QED 0.59
Compound (SMILES): CCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1
InChIKey: PXGQWQCFEYHNHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 457.5, ALogP 3.81, HBA 6, HBD 2, PSA 98.21, QED 0.55
Compound (SMILES): N=C(N)NCC1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1
InChIKey: KHKDDKWZUSWRPL-BPCQOVAHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.48, ALogP -2.01, HBA 6, HBD 6, PSA 206.22, QED 0.17
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1
InChIKey: JPXYFSJDHDOICD-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 361.33, ALogP 3.24, HBA 4, HBD 2, PSA 112.78, QED 0.61
Compound (SMILES): CC(C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1
InChIKey: ZTQFXWYMGRTPDR-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.41, ALogP 2.32, HBA 6, HBD 1, PSA 117.82, QED 0.59
Compound (SMILES): NC1CC1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): OCCC(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: RIYUAVWOWLOOFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCO1
InChIKey: MCSBDSOJYAQJFT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.28, ALogP 3.55, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CC=CCC1
InChIKey: ADAPJJJJIQWICU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa 1 agonist potency was determined in vitro using rabbit vas deferens (LVD) preparation
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.32, ALogP 4.18, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(C(=O)O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LGNIFPJJXFUZER-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 6.37, HBA 2, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: FICUSZQKSIPECZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 6.17, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): O=C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: FACSGCXGQDFEDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 369.29, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: VCWYKJKQZUPTQP-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 628.11, ALogP 2.75, HBA 10, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): CN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIKey: FIEQQFOHZKVJLV-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 591.11, ALogP 4.51, HBA 8, HBD 4, PSA 144.24, QED 0.21
Compound (SMILES): CC(=O)N(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIKey: LOAXHXWQPLWYQU-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 619.12, ALogP 4.43, HBA 8, HBD 4, PSA 161.31, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)O)cc1
InChIKey: YGSQXKLIRSZCHB-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.55, ALogP 2.19, HBA 5, HBD 4, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)[C@H](S)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PRVUPIUSKGAJMJ-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.48, ALogP 1.35, HBA 5, HBD 5, PSA 115.73, QED 0.44
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIKey: HNZZNOPUSKYMOT-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.47, ALogP 1.11, HBA 5, HBD 5, PSA 115.73, QED 0.43
Compound (SMILES): CCCCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: PVDMXWQWDSFJFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.33, ALogP 1.68, HBA 4, HBD 1, PSA 50.63, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: CAOZFSYRDJCUQV-CCEHOFDQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 863.97, ALogP 1.4, HBA 9, HBD 10, PSA 302.29, QED 0.06
Compound (SMILES): Cc1cn2c(N)nc(-c3ccccc3)nc2n1
InChIKey: OFMKYUJLYPYZDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 225.25, ALogP 1.68, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: SBRFLKPLBFUQNN-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.52, ALogP 2.9, HBA 7, HBD 2, PSA 133.09, QED 0.29
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: ZOVHWLRITDMPBF-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 627.12, ALogP 3.36, HBA 9, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cs1
InChIKey: XTYAXJSXJWVVFZ-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.45, ALogP 0.4, HBA 8, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc2C1
InChIKey: NQQDERKIKZBKHO-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.56, ALogP 2.11, HBA 5, HBD 5, PSA 115.73, QED 0.39
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: XFMKZLKYMAYVAS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.28, ALogP 2.99, HBA 6, HBD 2, PSA 129.85, QED 0.38
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: WBFKLQRWFJZVOA-XVNKPXHSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 415.49, ALogP 5.32, HBA 4, HBD 2, PSA 79.12, QED 0.37
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: HYUUVKQRXKVXEV-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.56, ALogP 2.66, HBA 4, HBD 5, PSA 111.29, QED 0.41
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccccn2)C(=O)O)CCCC1
InChIKey: ONUMXEXBJUQLSU-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.51, ALogP 1.58, HBA 5, HBD 4, PSA 108.39, QED 0.5
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4-c4cccs4)cn13)CN(Cc1ccccc1)CC2
InChIKey: GVSLONTUMQMKRA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.56, ALogP 5.39, HBA 6, HBD 1, PSA 53.66, QED 0.41
Compound (SMILES): Oc1nc2c(c3nc(-c4ccc(F)cc4)cn13)CN(Cc1ccccc1)CC2
InChIKey: LANDKUVVCIAGOW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 374.42, ALogP 3.8, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CC2CCCCCCC2)CC1
InChIKey: JOVPNINDYCHWAC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [125I]Tyr14-nociceptin binding to human Opioid receptor like 1 (opioid receptor like 1) in CHO cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 341.5, ALogP 4.74, HBA 4, HBD 1, PSA 41.29, QED 0.88
Compound (SMILES): CCc1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: RGWDXSHSTWLQKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 335.41, ALogP 3.48, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O)C(=O)O
InChIKey: UGKGUEDVMKIJFU-ZENAZSQFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.44, ALogP 2.84, HBA 5, HBD 5, PSA 149.1, QED 0.29
Compound (SMILES): COc1cc(OC)c(OC)cc1CCC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: HXXSMWWWHHNUDV-DQUNLGLBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 543.51, ALogP 4.33, HBA 7, HBD 4, PSA 147.69, QED 0.19
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccncc1
InChIKey: YRPYWPSDJUJBQH-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 593.66, ALogP 2.1, HBA 10, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): COc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IMFCLGVHCSVYJJ-CMDGGOBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): Oc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: QKTJWQWKIRTLHI-DUXPYHPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: UAZNQIMPXZDEFV-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.43, ALogP 1.88, HBA 7, HBD 2, PSA 146.92, QED 0.29
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12
InChIKey: GKXQLSQLVFHAIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.46, HBA 6, HBD 1, PSA 72.18, QED 0.6
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1csc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c1
InChIKey: XXUAWKHXQZNZAZ-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.45, ALogP 0.4, HBA 8, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: QTQMRBZOBKYXCG-MHZLTWQESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 495.58, ALogP 4.94, HBA 6, HBD 2, PSA 91.76, QED 0.27
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc(Br)cc2nc[nH]c12
InChIKey: QPXFEYWQPIKKED-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.23, ALogP 2.15, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: FWTVBZGJHOZSQP-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.39, ALogP 2.7, HBA 6, HBD 2, PSA 129.85, QED 0.38
Compound (SMILES): CCC(=O)CNc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: UNEJRXOOCSPBHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 2.49, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: VGUQKUXXKQGMDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 281.32, ALogP 2.1, HBA 6, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): O=C(O)c1c(O)c(O)nc2ccccc12
InChIKey: NVHPOGJAGZDJGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 205.17, ALogP 1.34, HBA 4, HBD 3, PSA 90.65, QED 0.65
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: CSXNWQRUNINKML-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR alpha
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.5, ALogP 5.96, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Oc3ccc(C(=O)O)cc3)ccc21
InChIKey: HXFFKWLFGLGDNU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR alpha
Measurement: Kd = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.49, ALogP 5.78, HBA 4, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: RDUFCVJASUIVOF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at recombinant human RAR-beta expressed in mammalian cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.5, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CC(=O)CNc1nc(-c2ccccc2)nc2nc(C(C)C)cn12
InChIKey: ITKMYMMFUQHXGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 309.37, ALogP 2.92, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: FMTZTJFXNZOBIQ-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against of Caspase-1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.43, ALogP 0.34, HBA 7, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): NCCCCC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: NQDCPVUCQXGBIN-UCFFOFKASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 420.4, ALogP 2.8, HBA 5, HBD 5, PSA 146.02, QED 0.25
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1c[nH]cn1)CC2
InChIKey: REPJMGVQZUBMEG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 364.38, ALogP 2.52, HBA 6, HBD 2, PSA 82.34, QED 0.58
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@H](C(N)=O)c2ccc3ccccc3c2)CCC(C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: JXVZXUJEBKLYPZ-CLSOJIKUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.69, ALogP 5.63, HBA 3, HBD 1, PSA 83.71, QED 0.33
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: JUGWPUWQAXJTLD-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.72, ALogP 5.5, HBA 3, HBD 1, PSA 83.71, QED 0.32
Compound (SMILES): Cc1cn2c(NC(=O)C3CCCCC3)nc(-c3ccccc3)nc2n1
InChIKey: AAZSAJNRFPVZLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 335.41, ALogP 3.62, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.27, ALogP 1.36, HBA 3, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)C(=O)O
InChIKey: AEZPNCMDLGCLSK-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.43, ALogP 2.28, HBA 6, HBD 2, PSA 146.92, QED 0.51
Compound (SMILES): CN(Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIKey: MKCPZCBJTCEQFQ-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 641.15, ALogP 3.7, HBA 9, HBD 4, PSA 178.38, QED 0.2
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3noc(O)n3)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: USVOMZAPZHSFMM-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 651.14, ALogP 3.71, HBA 11, HBD 4, PSA 188.79, QED 0.16
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: MSOSPLTZVVLJDB-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 611.12, ALogP 3.65, HBA 8, HBD 4, PSA 166.94, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: HBPNWVMJYWUYSY-VSLUVTOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by [3H]N,N-(Me)2-Dmt-Tic-OH displacement.
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 572.75, ALogP 3.42, HBA 5, HBD 4, PSA 124.76, QED 0.4