lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: IQSWKOJGUWKVIB-KBZSXKIQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1017.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C2CCCCC2)NC1=O
InChIKey: FSSCMUHYLJNXAG-BHFWETOJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1057.31
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](c2ccccc2)NC1=O
InChIKey: PIBQDSQILSXEKV-BHFWETOJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1051.26
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCC(C3CCCCC3)CC2)NC(=O)[C@H]2CC3CCCCC3N2C1=O
InChIKey: YDVSNISNWOTEQM-ZAFPHHHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1081.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(Cc3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: VSEDHYYTUINXNF-YGTIJORTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1083.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KNNCZVVJJSCZNH-KOLUZXRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1226.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KNNCZVVJJSCZNH-WPIMGRBNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1226.29
Compound (SMILES): CCCCC(=O)N[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2ccccc2C1
InChIKey: SERSXGYDFNVFHH-UUCDGVECSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for cAMP accumulation mediated by human Melanocortin 1 receptor in HEK293 cells
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 821, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2ccccc2C1
InChIKey: JUVJYZGLTWZLKJ-MTOCZNIXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R
Measurement: EC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 806.97, ALogP 0.91, HBA 7, HBD 9, PSA 268.78, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: QHICZDNNQPJVJF-OMHJNMDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expressed in in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1969.27
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: KFLVOLBPEGAIIK-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 672.83, ALogP 0.51, HBA 9, HBD 7, PSA 222.81, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UIMKLZHPVRXKRP-UBFYEMQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for binding affinity against mu receptor by opioid receptor binding assay: Inactive
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 795.03, ALogP 3.39, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: PDLFIYNGGUUVLF-PZYJALBSSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 634.7, ALogP 3.83, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
InChIKey: HWQCIVMCAIEOPT-XWLWVQCSSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.46, ALogP -4.33, HBA 8, HBD 9, PSA 227.63, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: HDQKHLOQDCJGIV-HHXUSTKESA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Inhibition of rat NMDA NR2B receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3100.42
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: JNMYUIOIISURGX-MFCQPPMASA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 3496.09
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1C(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)C(C)C)[C@@H](C)O)CC2CCCCC21)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: ICRNYXWGRAEVHK-BFPOHHCDSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 3650.3
Compound (SMILES): CC(=O)O.CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: FVBMNJRVPFTJGJ-IHBHCIFXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in the mouse vas deferens assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(=O)O.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CQOMFFDBVNJVDP-KBUZRCILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in the mouse vas deferens assay
Measurement: IC50 = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 568.68, ALogP -0.37, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CC(=O)O.CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IFHVUYVHQNPMQV-DKVOZMMNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 582.7, ALogP 0.02, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(=O)O.CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JRRHGFZKNYEKNL-DNTHEOLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in the mouse vas deferens assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 596.73, ALogP 0.41, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: NGEIZKGBTUEZOD-JDCPXUKWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in the mouse vas deferens assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495.58, ALogP -0.11, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC1=O
InChIKey: RZBOVQWKMHOZQH-DNTHEOLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to Opioid receptor mu 1 in rat brain homogenate
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 594.71, ALogP 0.03, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC1=O
InChIKey: CGBYGRYIQKCHJH-LYHZXGHASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in the mouse vas deferens assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 566.66, ALogP -0.75, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC1=O
InChIKey: JMWZXXPNZPKFJU-KSAVMQLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in the mouse vas deferens assay
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 580.69, ALogP -0.36, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: FVBMNJRVPFTJGJ-VHLUBNKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: JHEHTMMTILCKIS-PLIIALOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 873.07, ALogP 0, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: PWFTWKGPVXCOLC-YCISHLJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 954.14, ALogP 1.08, HBA 13, HBD 11, PSA 324.13, QED 0.08
Compound (SMILES): CC(=O)O.CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LGUZJRJHWIIKHM-VHLUBNKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in the mouse vas deferens assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 610.76, ALogP 0.8, HBA 7, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: FSUPVCRTIDVFRM-SGBLTFEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 873.07, ALogP 0.15, HBA 12, HBD 10, PSA 301.24, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: IYZWTOVPKFCKCW-CUKNGYHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 831.03, ALogP -0.87, HBA 12, HBD 10, PSA 284.17, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PWZZAHNMTFDCLS-YCISHLJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 953.16, ALogP 0.48, HBA 13, HBD 11, PSA 329.92, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: ILLATSRMKXLBOS-SDUZWARFSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 565.62, ALogP -1.5, HBA 8, HBD 8, PSA 237.25, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: DETDSGXQMKQDNJ-SSGANFLRSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 508.57, ALogP -0.39, HBA 7, HBD 7, PSA 194.16, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: DJKUAJMLBSOLFF-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 522.6, ALogP -0.35, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: MEXXBWHVPQDHNP-XXUMUBMXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.5, ALogP -1.57, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: UKIJAHRPMGIIOF-KOLYYURTSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 536.63, ALogP 0.04, HBA 7, HBD 7, PSA 194.16, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(F)c(F)c1)[C@@H](C)O)C(=O)O
InChIKey: VPSVLXPCERTAAH-QAJIRISXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 558.58, ALogP -0.07, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CCCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: NHQFROHPNIZUKF-AKIOZOGOSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.53, ALogP -1.18, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CCCCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: DGLIBFYKWHJASP-AUOOEQCUSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 474.56, ALogP -0.79, HBA 7, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: NRBYXUOJAWZKTA-SSGANFLRSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 514.62, ALogP -0.01, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC1=O
InChIKey: FQVZXBQWOKWVKW-QAZMUZRASA-N
Target: Integrin alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26006
Assay: Binding affinity to integrin alpha3beta1 expressed in human MDA-MB-231 cells by flow cytometry
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 790.88, ALogP -6.28, HBA 14, HBD 11, PSA 364.64, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c(F)c(F)c(O)c(F)c1F)C(=O)NCC(=O)O
InChIKey: XVKISXSPXIZDKD-WHBJAZBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1452.4
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCN)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
InChIKey: RNOUTIRQWZWSHX-RMCMQRDFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I][Tyr4]BBN form integrin alphaVbeta3 receptor in human PC3 cells
Measurement: IC50 = 85.45 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1973.29
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=O)c1ccc(F)cc1)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
InChIKey: DOYWSGYUIHABGZ-ZKRQTGDMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I][Tyr4]BBN form integrin alphaVbeta3 receptor in human PC3 cells
Measurement: IC50 = 73.28 nM (pChEMBL 7.130000114440918)
Descriptors: MW 2095.39
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: COQNAUDJZKBTMO-OLKWYUCKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro Bradykinin receptor B2 antagonist activity by using rat uterus functional assay
Measurement: Kd = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1363.59
Compound (SMILES): CS[C@H]1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1
InChIKey: YUOTWKOXZHMVQF-SJSXQSQASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SLRIOOLBTDCCPO-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against electrically evoked contractions of guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 890.82, ALogP 1.67, HBA 10, HBD 8, PSA 229.05, QED 0.1
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LLSAWIGHKLJTIU-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against electrically evoked contractions of guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 843.82, ALogP 1.82, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZZJQYPCWCUPXMY-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against electrically evoked contractions of guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 782.92, ALogP 1.2, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XXAWIFPTSDMCQN-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against electrically evoked contractions of guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 799.37, ALogP 1.71, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JMRAKKZUPDWVTJ-FKEBYFGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against electrically evoked contractions of guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 617.75, ALogP 0.33, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)OCCCCCc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FEXKZMYMUOQGQV-ZXSIKICVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2522.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)Oc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: AFBZWXZBUVXHGW-JIKMUXTKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2502.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)OC2CCC(c3ccccc3)(c3ccccc3)CC2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XGWXAQDCBYWHQN-KCLQMGKYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2610.94
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F.Cl
InChIKey: NAMKKYGFIVLQAS-NLQWVURJSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 413.44, ALogP 1.82, HBA 4, HBD 2, PSA 92.5, QED 0.71
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: UYLKMCAJPYTSGJ-GNBUJSLZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 589.65, ALogP -2.08, HBA 7, HBD 8, PSA 250.44, QED 0.09
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: MWKMCIFWZIUKLZ-GQVYTNTCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32244
Assay: Maximal agonist response at rat melanocortin 3 receptor (MC3R)
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1082.32
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ALBLNOUHKYJANB-QJIWBYFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 546.65, ALogP -0.47, HBA 8, HBD 5, PSA 182.91, QED 0.16
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: BAKAWBMTKDZQCH-GGRUBCQMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 532.62, ALogP -0.56, HBA 7, HBD 6, PSA 193.91, QED 0.17
Compound (SMILES): CNC(=N)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[S+](C)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)C(=O)OC
InChIKey: ZSOUCXHBVUTCNF-WKYCEPGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 616.74, ALogP -0.29, HBA 8, HBD 7, PSA 204.8, QED 0.06
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: FMRTYTBONSAXIF-GGRUBCQMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 531.64, ALogP -1.16, HBA 7, HBD 6, PSA 199.7, QED 0.17
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FOWRITAUQAONCE-LNILZMDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.66, ALogP -0.77, HBA 7, HBD 6, PSA 199.7, QED 0.17
Compound (SMILES): COC(=O)C(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GFSQQKCPLXCYPT-PUWBHAJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 560.67, ALogP -0.08, HBA 8, HBD 5, PSA 182.91, QED 0.16
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: MBZDHMSAEWWRFD-LNILZMDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 546.65, ALogP -0.17, HBA 7, HBD 6, PSA 193.91, QED 0.18
Compound (SMILES): CN(CC(N)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RSBNAOOCIFSYBS-QJIWBYFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 545.66, ALogP -0.81, HBA 7, HBD 5, PSA 190.91, QED 0.19
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N
InChIKey: AVGMCYZFGPJTPW-VGORAETMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602.71, ALogP -0.81, HBA 8, HBD 5, PSA 212.5, QED 0.07
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: UWLIKQFWZOPOAX-KLROISQLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR (unknown origin) expressed in CHO cells
Measurement: Ki = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1365.61
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AKYCNGLBGGKTAX-JBIUMHCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 560.67, ALogP -0.13, HBA 8, HBD 4, PSA 174.12, QED 0.18
Compound (SMILES): CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XXFHUWHJQJDUCI-QJIWBYFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 546.65, ALogP -0.21, HBA 7, HBD 5, PSA 185.12, QED 0.2
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: NSYBRHSOFZCYKH-RUCILLRTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 573.68, ALogP -1.84, HBA 7, HBD 7, PSA 238.08, QED 0.07
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N
InChIKey: RRKLITDRRHHDOM-BIPRHWAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluated for the inhibition of [3H]DADLE binding to Opioid receptor delta 1 of guinea pig brain
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 588.69, ALogP -1.15, HBA 8, HBD 6, PSA 221.29, QED 0.06
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](N)CNC(=O)[C@H](CCC)NC(=O)[C@@H](N)CCc1ccccc1)C(=O)O
InChIKey: DLJHXFJAYXMFLO-NGTAMTFRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 831.03, ALogP 1.06, HBA 9, HBD 11, PSA 296.74, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC)C(=O)O
InChIKey: BNJBDOOLMZUPIN-NGTAMTFRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 817.99, ALogP 2.05, HBA 9, HBD 9, PSA 272.14, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CCc1ccccc1)C(=O)O
InChIKey: ODTIHPJFTDEXND-DUGSHLAESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 849.09, ALogP 1.33, HBA 9, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KWGMXBJZDBBUHD-ZROJVYTPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity of the electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 677.85, ALogP -0.3, HBA 11, HBD 9, PSA 223.34, QED 0.13
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-QCIOSCQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity of the electrically induced guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IEVGUHJUACDFNA-HNRDJRCMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity of the electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 675.87, ALogP 1.12, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IEVGUHJUACDFNA-AMGAHSPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity of the electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 675.87, ALogP 1.12, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C2(CCCC2)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FBOAXWIBFYZMMM-XTQOKXPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1197.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)C2(CCCC2)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ARDKRRMQZRROSS-XTQOKXPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1201.44
Compound (SMILES): CCC1(CC)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC1=O
InChIKey: OLJFBXLUIUPQTH-XTQOKXPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1199.47
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RTLBWOXXFUFALK-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1129.25
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RTLBWOXXFUFALK-DFJQZISPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1129.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FCBIPYLHWSAESG-VSANGWNWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1143.36
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LMPRIVBNRCUGFQ-VSANGWNWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1147.35
Compound (SMILES): [N-]=[N+]=Nc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CSSC[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](CCC(N)=O)NC2=O)cc1
InChIKey: BQLRGCYAAWQNHV-DFJQZISPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1125.27
Compound (SMILES): [N-]=[N+]=Nc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CSSC[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](CCC(N)=O)NC2=O)cc1
InChIKey: BQLRGCYAAWQNHV-LGYYRGKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1125.27
Compound (SMILES): C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-JQSHXNIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity of the electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: XFLRVTGQQXNXBT-HZSPNIEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP -1.82, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: XFLRVTGQQXNXBT-MELADBBJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.59, ALogP -1.82, HBA 7, HBD 7, PSA 242.4, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JANXNGXRGZTCLF-YENKVUBUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 841.88, ALogP -2.84, HBA 12, HBD 11, PSA 338.79, QED 0.03
Compound (SMILES): CC(=N)NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: CXZCTGBJWCGRRI-LSDHHAIUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 470.58, ALogP -0.9, HBA 7, HBD 7, PSA 213.88, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCNC(N)=O)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UHBLUUDILUMMEA-QWHCGFSZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP -1.82, HBA 7, HBD 7, PSA 233.12, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CC(=O)O
InChIKey: NYOABQUVLHFSAC-WDEREUQCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.49, ALogP -3.73, HBA 7, HBD 10, PSA 265.47, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCC(=O)O
InChIKey: SWQONBMWTIHHBM-NWDGAFQWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.52, ALogP -3.34, HBA 7, HBD 10, PSA 265.47, QED 0.04
Compound (SMILES): CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIKey: FGSNBBSHVNLDMX-YUMQZZPRSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Compound was tested in vitro for inhibitory activity against thermolysin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 302.33, ALogP -1.74, HBA 5, HBD 5, PSA 150.62, QED 0.2