lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(C[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: YQYMOWCEWNGNIZ-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 using [3H]DPDPE
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 649.75, ALogP 2.34, HBA 7, HBD 6, PSA 188.08, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC(C)(C)[C@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WATVUOQHRHGCSA-LMSSTTIUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1408.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WJOUPUVSUGSQGN-QDJFIVDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1380.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WATVUOQHRHGCSA-GJGCAURXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1408.77
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SDFJYGJKEXYVCG-YVTRKGAJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1136.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC(C)(C)[C@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WJOUPUVSUGSQGN-XNCNPLRTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1380.72
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-NEWJYFPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu receptor in rat brain using [3H]DAMGO
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC(C)(C)[C@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WATVUOQHRHGCSA-DNZYPPQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1408.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: WJIPNJPRBVGXDM-UBALQFROSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 739.92, ALogP 2.68, HBA 7, HBD 2, PSA 151.8, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: ZGJIBVVGPVVSCO-VDGRRKPESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 2158.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: YLEJOFFEVXVIEE-QKLRRSJJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2213.54
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: AVKXYIHXPWNSOJ-CRUWRZBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1352.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC[C@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YQNZELNRCAEXEY-JJULPNQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1380.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YQNZELNRCAEXEY-QDJFIVDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1380.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YQNZELNRCAEXEY-XNCNPLRTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1380.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC(C)(C)[C@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WJOUPUVSUGSQGN-JJULPNQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor in guinea pig brain by [3H]U-69593 displacement.
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1380.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: ANIBHQBBNODOQJ-MKOMAIAQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2199.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: CDLFQWDQNMPHFO-YROGFIKLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2199.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: YLEJOFFEVXVIEE-AAVXVOCTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2213.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CNC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CCC(=O)N2)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIKey: NEPMJCDEWKUQKU-JDOBIETRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2238.55
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: CNLVVICQTNBGGO-ACVZXISVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1150.44
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCC[C@H]3C(=O)NCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: BHHACPROAPWYPC-JDVMESIYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1008.32
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCC[C@H]3C(=O)NCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PBKKTMNDHMKKAM-OHGCLKBRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 980.27, ALogP 1.42, HBA 12, HBD 8, PSA 273.25, QED 0.14
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: NRNNNNZZQZCNND-OOFXSPGDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1093.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NCCl)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: VQUCYAZTTZHAEO-QXUSSCGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 799.37, ALogP 4.19, HBA 8, HBD 7, PSA 189.2, QED 0.05
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C)C(=O)N[C@@H](Cc1ccc(NC(=O)CBr)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RRKDGEXGIYODKG-USBLYKAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand.
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 799.76, ALogP 2.66, HBA 8, HBD 7, PSA 206.27, QED 0.07
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C)C(=O)N[C@@H](Cc1ccc(N=C=S)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DCRGSBYKTHQNSB-USBLYKAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO cells using [3H]- DPDPE as radioligand.
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 720.89, ALogP 3.06, HBA 9, HBD 6, PSA 189.53, QED 0.06
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(C)=O)C(=O)O1
InChIKey: ZIQDAZYBWYCHNY-XADXCOPZSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1575.82
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CN)C(=O)O1
InChIKey: KGZJPWGVWUQXPA-HERFKJHGSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1590.84
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(=O)C(N)CCCN)C(=O)O1
InChIKey: QPXQVOQETWTFFY-UCVRJQKSSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1647.93
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)O1
InChIKey: GXDADUMEGMCENI-CBOKENLDSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1633.9
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1
InChIKey: UISGDLLBDZHXTR-OQZXQGMUSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 1623.91
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC#N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)O1
InChIKey: SUJQVWZQHMKCKA-FCYCPIGYSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1501.74
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)(C)S
InChIKey: UJTQPEOSLFLETM-AYMQEEERSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]Mba-(N-Me)Arg-Gly-Asp-Man binding to fibrinogen receptor of human platelets reconstituted in liposomes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 635.77, ALogP -3.94, HBA 10, HBD 10, PSA 281.5, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)(C)S
InChIKey: HOSCJHNHBCZQGX-LMOYCYGVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]Mba-(N-Me)Arg-Gly-Asp-Man binding to fibrinogen receptor of human platelets reconstituted in liposomes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 621.74, ALogP -4.29, HBA 10, HBD 11, PSA 290.29, QED 0.03
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(C)C)C(=O)O1
InChIKey: RZWQMVHIFHIRPW-DLTMQLJGSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1561.84
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCN)CCN)C(=O)O1
InChIKey: SPAUKKWVAMXTDU-WJQBTUOQSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1619.92
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)O1
InChIKey: KQMBJTYXWJDKHB-FCYCPIGYSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1505.77
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCO)C(=O)O1
InChIKey: UGSFHGTXKHQNSR-XQVXQFHRSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 > 520 nM (pChEMBL 6.283999919891357)
Descriptors: MW 1534.77
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1
InChIKey: GYKNCGOPWBYWIE-ZCUTVTTISA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1547.81
Compound (SMILES): CC[C@H](C)N(CC(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DQLLOQVZPQINFG-TYAPOPQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 937.13, ALogP 0.28, HBA 12, HBD 10, PSA 321.13, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OWOSEEWFHULCGC-JMMIECQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 9921 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 0.86, HBA 6, HBD 4, PSA 153.27, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YERNBRWPMBCBNV-LQQCBFEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 859.98, ALogP -1.9, HBA 12, HBD 11, PSA 321.63, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)C(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LRZARFSJLAEPPD-NXBWRCJVSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1021.21
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KEICKFACMXRXAO-QTDVOZQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse MC1R expressed in HEK293 cells coexpressing CRE/beta-galactosidase incubated in presence of MTII (Ac-Nle-c[Asp-His-DPhe-Arg-Trp-Lys]-NH2) by schild analysis
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1323.48
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: WVVYEOWCFKCDKB-JBVIJAINSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse melanocortin-1 receptor
Measurement: EC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1310.44
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DWCRGASLZHIIPH-QTDVOZQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse melanocortin-1 receptor
Measurement: EC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1323.48
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: YEEUQIAMGMVNLZ-ABQRKTDGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid receptor in crude rat brain homogenates
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 643.77, ALogP -1.55, HBA 9, HBD 8, PSA 234.84, QED 0.09
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: FKLAOLVTOFXSBD-HEHGZKQESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.56, ALogP 1.55, HBA 5, HBD 3, PSA 124.68, QED 0.45
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21)C1Cc2ccccc2C1)C1Cc2ccccc2C1
InChIKey: PVNQRMOWAXFQHU-REOWKGFMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1338.58
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C1Cc2ccccc2C1)C1Cc2ccccc2C1
InChIKey: AGNBGVFSXGZENP-YIQRHQHMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1282.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: OGZFDJDNESMZSG-FLMSMKGQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 845.02, ALogP -3.53, HBA 11, HBD 11, PSA 362.64, QED 0.03
Compound (SMILES): C/C=C/CC(C)C(O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: RSLBTQJZWBITFN-YDQQYGCFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1292.76
Compound (SMILES): C/C=C/CC(C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: MGQGFRQOSWVMPG-GYKXRLDESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1294.73
Compound (SMILES): C/C=C/CC(C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: GZKBBELRUUTXNY-VMLYWGILSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: The compound was tested for inhibition of Peptidyl-propyl isomerase (PPIase).
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1278.73
Compound (SMILES): Cc1ccc(C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)cc1
InChIKey: MKRUTYIUXYFOJF-HZAHPUDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1082.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)c2c(C)cc(OC)cc2C)NC(=O)[C@H](N)C(C)(C)SSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H]3CCCN3C2=O)NC1=O
InChIKey: FZQFZSNUZDJUFR-NCZWGJQZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards oxytocin receptor
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1089.35
Compound (SMILES): CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: QFAADIRHLBXJJS-XPYWIHLFSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki < 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 474.56, ALogP -0.95, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): CC(C)C[C@@H](N)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: OTLDBIVULRZFDG-BODMPHMZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.56, ALogP 0.08, HBA 6, HBD 6, PSA 187.92, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)c2c(C)cc(OC)cc2C)NC(=O)[C@H](N)C(C)(C)SSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H]3CCCN3C2=O)NC1=O
InChIKey: FZQFZSNUZDJUFR-XMJOGTLVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards oxytocin receptor
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1089.35
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CVPJXHVUVWUKSE-GUCCOZHTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1121.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNc1n[nH]c(N)n1)C(=O)N[C@@H](CCCCNc1n[nH]c(N)n1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: NMSXEWUHKZGBLF-XDYOGTAISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1531.24
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNc1n[nH]c(N)n1)C(=O)N[C@@H](CCCNc1n[nH]c(N)n1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: BVIFOEDKAMCIEM-WHRVBHADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1517.21
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: ZCCPRQYDJSLPJB-PQVVEDBMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1538.18
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)c1cccnc1)C(=O)N[C@@H](CCCCNC(=O)c1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: QRYFGTULTGLGHU-ZLJFCPNZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1591.32
Compound (SMILES): CCNC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O
InChIKey: UAIAWSKPOHEZLS-LNELXCANSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1559.29
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)Nc1ccccc1
InChIKey: CDMKWESEIDQQND-QMMLZNLJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.56, ALogP 1.31, HBA 5, HBD 5, PSA 139.34, QED 0.34
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNc1n[nH]c(N)n1)C(=O)N[C@@H](CCCCNc1n[nH]c(N)n1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: APYKABCXCKNQMG-UJTDJPINSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The binding affinity towards Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1545.26
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCCCN)C(=O)Nc1ccccc1
InChIKey: JJVBVWAKWZHHLG-QDSKXPNFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.64, ALogP 2.48, HBA 5, HBD 5, PSA 139.34, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)N)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: LISPGQPSYLENBK-UXPWSPDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.52, ALogP 2.36, HBA 4, HBD 4, PSA 113.32, QED 0.51
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CN)C(=O)Nc1ccccc1
InChIKey: GGFSYPJCMRNMQX-MNEFBYGVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 0.53, HBA 5, HBD 5, PSA 139.34, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: YCFIKRHPDITMJW-OIBXWCBGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.6, ALogP 3.01, HBA 4, HBD 4, PSA 113.32, QED 0.4
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCN)C(=O)Nc1ccccc1
InChIKey: DCBNANBTMSJGTO-UXPWSPDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.53, ALogP 0.92, HBA 5, HBD 5, PSA 139.34, QED 0.36
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RRQLCIWLLWSYAL-QNRYKDJOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 626.71, ALogP -0.2, HBA 7, HBD 7, PSA 210.03, QED 0.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SYJPVTDWLQWICP-LROMGURASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 683.74, ALogP 1.45, HBA 8, HBD 7, PSA 237.69, QED 0.11
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: COTPNFPJQWKMIM-HOIWYFOJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 624.74, ALogP 1.22, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UUDXDCXVXVLBMJ-SYNJULTKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity of compound was measured on Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on COS-7 (monkey kidney) cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1587.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VBDHBWCUISGKHP-RQHQCWBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity of compound was measured on Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on COS-7 (monkey kidney) cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1601.97
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)(C)SSC1(C)C)C(=O)O
InChIKey: RTOREIRGIQARBE-IHTALPIPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Ability to displace radioligand [125I]Tyr-hU-II from human recombinant Urotensin 2 receptor in CHO-K1 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1117.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)CSSC1(C)C)C(=O)O
InChIKey: FZVUYUWWXDKAEF-ZYFPGIHZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Ability to displace radioligand [125I]Tyr-hU-II from human recombinant Urotensin 2 receptor in CHO-K1 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1089.31
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: QPTWLMNIQQHPGJ-MTQWCTHYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of binding to alphaV-beta3 integrin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.67, ALogP -2.13, HBA 7, HBD 8, PSA 247.2, QED 0.08
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QEQFAJJLASYODH-ZONLJJFTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 572.66, ALogP -0.81, HBA 7, HBD 6, PSA 200.03, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GKCBQPXKGNTQKX-VDGAXYAQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.5, ALogP 1.61, HBA 4, HBD 3, PSA 115.81, QED 0.58
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)c1nccs1
InChIKey: ADVQATPYEGKJGJ-BZSNNMDCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 485.61, ALogP 0.43, HBA 7, HBD 4, PSA 169.79, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: NFSBAHFQWLMCIE-LLJLJFOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.59, ALogP 0.76, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PHLGOCGKJRRHBR-LMVWZCQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1662.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DBWIMEUEBZNHOJ-PFUHGEEXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1146.37
Compound (SMILES): CC[C@](NC(=O)C(F)(F)F)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JENYGWQXHGTKSF-CKJXQJPGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 498.51, ALogP 0.31, HBA 5, HBD 4, PSA 159.98, QED 0.15
Compound (SMILES): C[C@](NC(=O)C(F)(F)F)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: UIIYOBHYKYXEHD-AUSJPIAWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.48, ALogP -0.08, HBA 5, HBD 4, PSA 159.98, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChIKey: YDZKAPODFAOHFP-ADHGMGHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-ISBRNDMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu in guinea pig brain homogenates, using [3H]DAMGO as radioligand.
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CC1(C)SSC[C@@H](NC(=O)[C@@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-PFDCGNQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu in guinea pig brain homogenates, using [3H]DAMGO as radioligand.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(N)=O
InChIKey: AYLPVIWBPZMVSH-NIRLULJVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]BH-SP as radioligand
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1188.42
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: SHSUJLMLURFKID-MXTNLQOCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal membranes using [125I]BH-SP as radioligand
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1265.46
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIKey: MNQAOIWUQNYQED-BPUTZDHNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase was determined at a dose of 45 mg/kg
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 509.47, ALogP 2.93, HBA 5, HBD 2, PSA 108.72, QED 0.5