lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CCCCC3)CC2)cc1
InChIKey: KVLYVSHQXNTARE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.65, ALogP 2.11, HBA 7, HBD 2, PSA 130.08, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccccn3)CC2)cc1
InChIKey: WHUGMPJJQOVPAC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.53, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3ccncc3)CC2)cc1
InChIKey: VRQPNJFSKYEBCN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 443.53, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3nc4ccccc4o3)CC2)cc1
InChIKey: XWVXWDVYQZEQBA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.55, ALogP 2.8, HBA 8, HBD 2, PSA 121.97, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3nc4ccccc4n3C)CC2)cc1
InChIKey: GFRCZBUEHADXTC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 496.59, ALogP 2.54, HBA 8, HBD 2, PSA 113.76, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIKey: BIGQJQKSDHOEOM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 525.61, ALogP 1.44, HBA 9, HBD 2, PSA 156.11, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIKey: UHWQCCAGEXNQTH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 538.65, ALogP 1.19, HBA 9, HBD 2, PSA 147.9, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1
InChIKey: XAISFEMYYICOMZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 524.62, ALogP 0.88, HBA 9, HBD 2, PSA 147.9, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: JOILTJHUYYDODY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 547.08, ALogP 2.55, HBA 8, HBD 2, PSA 130.08, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2)cc1
InChIKey: PRHFUFABVIQNBK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 581.52, ALogP 3.21, HBA 8, HBD 2, PSA 130.08, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3nc(C)sc3C)CC2)cc1
InChIKey: LNLWALQGRPVSTA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 541.67, ALogP 1.91, HBA 9, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: MGIMQKIBRRRYRM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.57, ALogP 0.26, HBA 7, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCOCC3)CC2)cc1
InChIKey: DUPLEMOAJXTDKP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 515.61, ALogP 0.03, HBA 8, HBD 2, PSA 142.55, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: UFEAOVWYWYBIFX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 513.64, ALogP 1.18, HBA 7, HBD 2, PSA 133.32, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCCC3)CC2)cc1
InChIKey: GGDBCZZATDMWMQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.61, ALogP 0.79, HBA 7, HBD 2, PSA 133.32, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCN(C(C)=O)CC3)CC2)cc1
InChIKey: WUVJCBZUUQXYIT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.66, ALogP -0.14, HBA 8, HBD 2, PSA 153.63, QED 0.25
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCC[C@H]3COC)CC2)cc1
InChIKey: IASRCCATUJITDX-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 543.66, ALogP 0.81, HBA 8, HBD 2, PSA 142.55, QED 0.25
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)N3CCC[C@@H]3CO)CC2)cc1
InChIKey: LOOGWNWWNBNMRC-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 529.64, ALogP 0.15, HBA 8, HBD 3, PSA 153.55, QED 0.23
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3c(Cl)cncc3Cl)CC2)cc1
InChIKey: FGPWEPZCTGVLNA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 526.44, ALogP 3.35, HBA 7, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIKey: IDHBZDJZPPEMGC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 540.43, ALogP 2.99, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NCC=C
InChIKey: SCIZHLJXWBFITA-CUPIEXAXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 5755 nM (pChEMBL 5.239999771118164)
Descriptors: MW 651.81, ALogP 2.83, HBA 6, HBD 5, PSA 139.87, QED 0.14
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNKQDBMEOMZSGP-ORYMTKCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 7358 nM (pChEMBL 5.130000114440918)
Descriptors: MW 611.74, ALogP 2.01, HBA 6, HBD 5, PSA 153.86, QED 0.17
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: LRLJIVMILJUGBU-ZYADHFCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 679.86, ALogP 3.44, HBA 6, HBD 5, PSA 139.87, QED 0.14
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PBEKHMJUJBBTHM-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 639.8, ALogP 2.63, HBA 6, HBD 5, PSA 153.86, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
InChIKey: ILJAICMRHMTKBM-ZQWQDMLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 718.9, ALogP 3.93, HBA 6, HBD 6, PSA 155.66, QED 0.09
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NPLKRVKGYGQWKN-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 678.83, ALogP 3.11, HBA 6, HBD 6, PSA 169.65, QED 0.11
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NCC=C
InChIKey: LRTMETRSFGLQOB-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 522.69, ALogP 2.96, HBA 6, HBD 6, PSA 122.72, QED 0.12
Compound (SMILES): C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N(CCC)c1cnc(N(CCC)C(=O)[C@H](Cc2c(C)cc(O)cc2C)NCC=C)c(=O)[nH]1
InChIKey: NWDZARLHJWJMPM-LQJZCPKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 synaptosome
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 672.87, ALogP 4.67, HBA 8, HBD 5, PSA 150.89, QED 0.12
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) by fluorescence assay
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): OC1(c2ccccc2F)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RGFPDLNQIQLMPK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2cccc(F)c2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AXBTYZPRVDTMRF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 5610 nM (pChEMBL 5.25)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WBNMPDBWSUFASE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 3325 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LTTPWCPNNZPPLF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 6364 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccc(Br)cc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FIHWNAAGEWTLGW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 422.37, ALogP 5.52, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): Cc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: WOOXDHAITFKPDQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 1668 nM (pChEMBL 5.78000020980835)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1cccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: IFEJQGWUIGIJPD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 7796 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZDADQNJEUZQHKH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 12115 nM (pChEMBL 4.920000076293945)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CCc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: JHTQREMVHFRWEJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.52, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CCCc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: BVRSNRCGJVPHBA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 33345 nM (pChEMBL 4.480000019073486)
Descriptors: MW 385.55, ALogP 5.71, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): COc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MMHFMRZIXGSYBY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 4392 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): COc1cccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: KFPUCANOYSPKNM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 9585 nM (pChEMBL 5.019999980926514)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: BLRPVPKLIFBVIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 372.41, ALogP 4.32, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): COc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UWUHHENFQBTZCW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 19220 nM (pChEMBL 4.71999979019165)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): OCCNCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: OYULNTIUXDXAGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 431.48, ALogP 3.09, HBA 8, HBD 3, PSA 92.3, QED 0.33
Compound (SMILES): CN(CCO)Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: KAQAVWVXKVKDIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.5, ALogP 3.43, HBA 8, HBD 2, PSA 83.51, QED 0.38
Compound (SMILES): N#Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PBAAXEAPAIMFLT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 28380 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.48, ALogP 4.63, HBA 3, HBD 1, PSA 47.26, QED 0.73
Compound (SMILES): OCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RTQDVBYPQLEWTK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 4363 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.5, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCCC6)c45)ccc32)c1
InChIKey: PDXYGSYLHJULFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.51, ALogP 4.61, HBA 7, HBD 1, PSA 63.28, QED 0.42
Compound (SMILES): OC1(C2CC2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DWUKNKDABPWVAE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membrane
Measurement: Ki = 26405 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.44, ALogP 4.01, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BOIJUJOJZXIYHU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 52825 nM (pChEMBL 4.28000020980835)
Descriptors: MW 309.45, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: REUKRNAMFNVGPA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 323.48, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: CSHMHUZYEYOBPL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 56600 nM (pChEMBL 4.25)
Descriptors: MW 323.48, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: ISWJWVDIXBDXGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.54, ALogP 3.97, HBA 8, HBD 2, PSA 83.51, QED 0.39
Compound (SMILES): O=C(O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: AWFCPTZKALKFEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 499.55, ALogP 4.31, HBA 8, HBD 2, PSA 100.58, QED 0.34
Compound (SMILES): CCCCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MJJFIAIFQWXWHK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 17865 nM (pChEMBL 4.75)
Descriptors: MW 351.53, ALogP 5.57, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): OC1(C2CCCCC2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RJWCOGYISGJIPN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 8105 nM (pChEMBL 5.090000152587891)
Descriptors: MW 349.52, ALogP 5.18, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COC(=O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: QHGVESLEXVDJPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.58, ALogP 4.4, HBA 9, HBD 1, PSA 89.58, QED 0.32
Compound (SMILES): OC1(Cc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DJXDWBRLMRAPJG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 15010 nM (pChEMBL 4.820000171661377)
Descriptors: MW 357.5, ALogP 4.85, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(CCCc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LBCGIDHKEKGBGS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 13750 nM (pChEMBL 4.860000133514404)
Descriptors: MW 385.55, ALogP 5.63, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): NC(=O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: YRLXEVJADNDLHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 498.57, ALogP 3.71, HBA 8, HBD 2, PSA 106.37, QED 0.35
Compound (SMILES): OC1(c2ccco2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RANYWKODIKNHDB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 14455 nM (pChEMBL 4.840000152587891)
Descriptors: MW 333.43, ALogP 4.35, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCNCC6)c45)ccc32)c1
InChIKey: ZCTRJOQXUHMAGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.53, ALogP 3.42, HBA 8, HBD 2, PSA 75.31, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: DQYLUXJFGRYNJA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.56, ALogP 3.76, HBA 8, HBD 1, PSA 66.52, QED 0.41
Compound (SMILES): O=C1CN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1
InChIKey: BVMZNZPGSFCWPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.51, ALogP 2.94, HBA 8, HBD 2, PSA 92.38, QED 0.4
Compound (SMILES): CC(=O)N1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: NFDDLNNYPCZJSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 498.57, ALogP 3.67, HBA 8, HBD 1, PSA 83.59, QED 0.38
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCCNCC6)c45)ccc32)c1
InChIKey: ZMUYXYMWLSIFRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.56, ALogP 3.81, HBA 8, HBD 2, PSA 75.31, QED 0.39
Compound (SMILES): CN1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: KLBORDPMVQMMRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.58, ALogP 4.15, HBA 8, HBD 1, PSA 66.52, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: XHEGSRSQWOQKMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 548.65, ALogP 3.48, HBA 9, HBD 1, PSA 100.66, QED 0.33
Compound (SMILES): OC1(c2cccs2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LBJDYBPTWNSHBS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 8446 nM (pChEMBL 5.070000171661377)
Descriptors: MW 349.5, ALogP 4.82, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): O=C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1
InChIKey: BOURCKXZYDOVSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 484.54, ALogP 3.33, HBA 8, HBD 2, PSA 92.38, QED 0.38
Compound (SMILES): Cc1ccsc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GGAITJRZAAULQE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 8885 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.53, ALogP 5.13, HBA 3, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): O[C@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: JIGUCXPMOHEAMU-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.56, ALogP 2.78, HBA 9, HBD 3, PSA 95.54, QED 0.34
Compound (SMILES): O[C@@H]1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: JIGUCXPMOHEAMU-HSZRJFAPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.56, ALogP 2.78, HBA 9, HBD 3, PSA 95.54, QED 0.34
Compound (SMILES): OC1(c2ccccn2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RQPLUPANAPAMMF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 45590 nM (pChEMBL 4.340000152587891)
Descriptors: MW 344.46, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): O=C1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: QBWGGFOGWBCOKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 484.54, ALogP 2.98, HBA 9, HBD 2, PSA 92.38, QED 0.38
Compound (SMILES): COC1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: UEGFAJFCHWZVEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.58, ALogP 3.43, HBA 9, HBD 2, PSA 84.54, QED 0.35
Compound (SMILES): CCCCC(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: OCQQXUAEVBSCMZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.52, ALogP 4.36, HBA 3, HBD 2, PSA 49.49, QED 0.78
Compound (SMILES): CCCCCC(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: ISMQETOPKPOUMN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.55, ALogP 4.75, HBA 3, HBD 2, PSA 49.49, QED 0.66
Compound (SMILES): CC1CNCCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1
InChIKey: ZVGNUEJXGIEGLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.58, ALogP 4.05, HBA 8, HBD 2, PSA 75.31, QED 0.38
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: YOCGHUMEFPUDSX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 2867 nM (pChEMBL 5.539999961853027)
Descriptors: MW 386.54, ALogP 4.53, HBA 3, HBD 2, PSA 49.49, QED 0.68
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIKey: CDEAWNFIVOWFEA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 3702 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.96, ALogP 4.87, HBA 3, HBD 2, PSA 49.49, QED 0.63
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2Br)CC1
InChIKey: JLNSPGUVBHYHJF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 3291 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.41, ALogP 4.98, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: ZUCAHKWKUIULAI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 8435 nM (pChEMBL 5.070000171661377)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N2CCC(O)(c3ccccc3CN)CC2)cc1
InChIKey: FUVYDVIXWRDBRY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: ASFBQTPLOUDQLA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.4, ALogP 5.53, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: BXQWADGIJULQKY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 2998 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.4, ALogP 5.53, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2F)c2ccccc2F)CC1
InChIKey: DJMODDBWKMZAEH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 3702 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.49, ALogP 4.5, HBA 3, HBD 2, PSA 49.49, QED 0.65
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2cccc(F)c2)c2cccc(F)c2)CC1
InChIKey: OVMRKPFMLHSDOF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 9383 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.49, ALogP 4.5, HBA 3, HBD 2, PSA 49.49, QED 0.65
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2Br)c2ccccc2Br)CC1
InChIKey: QWSQQNFWDKWSHF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 3204 nM (pChEMBL 5.489999771118164)
Descriptors: MW 530.3, ALogP 5.74, HBA 3, HBD 2, PSA 49.49, QED 0.44
Compound (SMILES): NCc1ccccc1C1(O)CCN(CC2CCCCCC2)CC1
InChIKey: YFTOEXGSRXAKRE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 99505 nM (pChEMBL 4)
Descriptors: MW 316.49, ALogP 3.4, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): CC1(C)CCC(N2CCC(O)(c3ccccc3CN)CC2)c2ccccc21
InChIKey: OUQSULQDOMUFKO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 364.53, ALogP 4.24, HBA 3, HBD 2, PSA 49.49, QED 0.86
Compound (SMILES): CNCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: CIUZZWVDZRCBDX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 3818 nM (pChEMBL 5.420000076293945)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 35.5, QED 0.49
Compound (SMILES): CCCS(=O)(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: NKLVQUALJNHRQC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 547.55, ALogP 5.9, HBA 4, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: WIFHHTCWNIKQKL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 547.55, ALogP 5.89, HBA 4, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): CNC(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: BIEVVYOAIBNIOD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.45, ALogP 5.5, HBA 3, HBD 3, PSA 64.6, QED 0.42
Compound (SMILES): CCNC(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: PEWJLCPHBNRFOD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 2445 nM (pChEMBL 5.610000133514404)
Descriptors: MW 512.48, ALogP 5.89, HBA 3, HBD 3, PSA 64.6, QED 0.37
Compound (SMILES): OC1(c2ccccc2CN2CCOCC2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: RHZKHGJODXMAPM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 2911 nM (pChEMBL 5.539999961853027)
Descriptors: MW 511.49, ALogP 5.9, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): OC1(c2ccccc2CN2CCNCC2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: ROLCHVRRPRQQIU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 510.51, ALogP 5.47, HBA 4, HBD 2, PSA 38.74, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: DMOYSEGTQIGQTM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 1705 nM (pChEMBL 5.769999980926514)
Descriptors: MW 524.54, ALogP 5.81, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: RGOFVQWZORFHTD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 602.63, ALogP 5.53, HBA 5, HBD 1, PSA 64.09, QED 0.37
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: VVKGDYNXTFLKQR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membrane
Measurement: Ki = 3159 nM (pChEMBL 5.5)
Descriptors: MW 616.66, ALogP 5.92, HBA 5, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: DYJSRBZNIWQLJJ-LBFZIJHGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 671.85, ALogP 4.89, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(C)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KTRQMFTUNYZEES-BMPTZRATSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 685.88, ALogP 5.2, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(OC)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YBJGTORHNOALQH-BMPTZRATSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 701.88, ALogP 4.9, HBA 7, HBD 4, PSA 133.83, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: BTSVYYFWIQTHSO-LBFZIJHGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 739.85, ALogP 5.91, HBA 6, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: NONROIXFLUILLP-LBFZIJHGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 706.3, ALogP 5.54, HBA 6, HBD 4, PSA 124.6, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: VCZZEMKHLLGOGU-BMPTZRATSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 685.88, ALogP 5.2, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: QDADLDKSQPFWPK-LBFZIJHGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 687.85, ALogP 4.59, HBA 7, HBD 5, PSA 144.83, QED 0.12
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: AHRNMDRWMJFRTC-WIHCDAFUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 672.84, ALogP 4.28, HBA 7, HBD 4, PSA 137.49, QED 0.15
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: UVZYTLSBNQCQLB-BMPTZRATSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 701.88, ALogP 5.38, HBA 7, HBD 4, PSA 133.83, QED 0.12
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: LGVMUCFKYMVFOU-LBFZIJHGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 702.86, ALogP 4.78, HBA 8, HBD 4, PSA 146.72, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: UDWWUBBLCSIJEP-LBFZIJHGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 702.86, ALogP 4.78, HBA 8, HBD 4, PSA 146.72, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: RYQRKWPMUFTILJ-ZGIBFIJWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 625.78, ALogP 3.81, HBA 7, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: LDWLEXMRPVCCOM-FRXPANAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 630.76, ALogP 3.11, HBA 7, HBD 4, PSA 137.49, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YTOZVAMWOLDKNH-OYUWMTPXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 567.7, ALogP 2.42, HBA 6, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)COC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KEKYDOCMYNKFDI-OYUWMTPXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 597.73, ALogP 2.05, HBA 7, HBD 4, PSA 133.83, QED 0.21
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: DMBFECPHMQCGGC-UPRLRBBYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 593.74, ALogP 2.81, HBA 6, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KKYXFRKWFWFPDF-FRXPANAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 630.76, ALogP 3.11, HBA 7, HBD 4, PSA 137.49, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cc(C)[nH]n1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: HEINWAWHFFDZOZ-WIIGKZCBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 633.76, ALogP 2.75, HBA 7, HBD 5, PSA 153.28, QED 0.15
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: GTUQEIQBOYMZGW-WIIGKZCBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 631.75, ALogP 2.51, HBA 8, HBD 4, PSA 150.38, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1ncc[nH]1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: GVLLHWUPELWLKF-OYUWMTPXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 619.74, ALogP 2.44, HBA 7, HBD 5, PSA 153.28, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccc1O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: UNVBTVJSVLCZTN-PKZQBKLLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 646.76, ALogP 2.82, HBA 8, HBD 5, PSA 157.72, QED 0.15
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: PWINHDRBCUZSHX-JIMJEQGWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 583.7, ALogP 2.64, HBA 7, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CCCCS(=O)(=O)CC(NC(=O)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: HDSWAYTVBYZPAG-RSTHSURTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 622.74, ALogP 2.93, HBA 8, HBD 4, PSA 157.62, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: SFIPFERDZPGSNY-JIMJEQGWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 651.7, ALogP 3.58, HBA 7, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)SC1CCOC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: FMLMGLVVGNKBJT-WGAJCZKHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin D
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 655.83, ALogP 3.52, HBA 8, HBD 4, PSA 133.83, QED 0.2