lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c(F)ccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NJGHOWOIRIXDKZ-HSZRJFAPSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 565.6, ALogP 5.14, HBA 6, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc(F)ccc1Cl)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: NFUBWILZNIMKMD-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 564.06, ALogP 5.51, HBA 6, HBD 2, PSA 98.14, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cccc(F)c1C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(c2ccccc2)CC1
InChIKey: GFFRRUFVZMBJGA-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 597.61, ALogP 5.88, HBA 6, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1c(F)cccc1F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: QNAWNEAEBOQURR-HSZRJFAPSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 1869 nM (pChEMBL 5.730000019073486)
Descriptors: MW 583.56, ALogP 4.93, HBA 5, HBD 2, PSA 88.91, QED 0.27
Compound (SMILES): O=C(NCc1nc2cccnc2n1C1(c2ccccc2)CC1)[C@@H](Cc1c(F)ccc(F)c1F)NC(=O)C1(C(F)(F)F)CC1
InChIKey: AMSKTYLOKZVQRX-JOCHJYFZSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Blockade of human Nav1.8 channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 601.55, ALogP 5.07, HBA 5, HBD 2, PSA 88.91, QED 0.21
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: RNICSWUEDSWABW-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 34325 nM (pChEMBL 4.460000038146973)
Descriptors: MW 569.62, ALogP 4.72, HBA 5, HBD 3, PSA 90.9, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2=C(C)CCC2=O)c1
InChIKey: WWXGDXAFNGFFSZ-MFMCTBQISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 580.65, ALogP 5.73, HBA 5, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C(C)=O)c1
InChIKey: YJKAWDNPEIHQRW-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 604.67, ALogP 6.47, HBA 5, HBD 3, PSA 87.66, QED 0.15
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C#N)c1
InChIKey: BNYUGOVGEXCJEV-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 587.64, ALogP 6.13, HBA 5, HBD 3, PSA 94.38, QED 0.19
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCS2(=O)=O)c1
InChIKey: QCGIDYZRRCDEKC-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 605.68, ALogP 4.14, HBA 6, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYLCLJYJJSLIFC-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 619.71, ALogP 4.53, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: GPMRAYXRPZKTFK-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FDUNRVDGFUHUJI-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 617.73, ALogP 5.08, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: BQOZRTKLLZQOLL-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 632.75, ALogP 4.95, HBA 6, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: YEZDYUAEDBVCGS-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 635.71, ALogP 4.41, HBA 7, HBD 3, PSA 117.2, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: XLBWUOMBCABEHD-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 634.72, ALogP 4.44, HBA 7, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: WUYOJSGIKRCAKP-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 550.73, ALogP 3.54, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]2CCc3ccccc32)cc(N2CCCCS2(=O)=O)c1
InChIKey: PRQFEELAHDKHBV-RWSKJCERSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 576.76, ALogP 4.03, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCc3ccc(OC)cc32)cc(N2CCCCS2(=O)=O)c1
InChIKey: AZLWHCAOZGWHCN-XXWVNBFBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 606.79, ALogP 4.04, HBA 7, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FRCSXRRNAXDKOX-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 56230 nM (pChEMBL 4.25)
Descriptors: MW 568.74, ALogP 2.76, HBA 8, HBD 4, PSA 128.59, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: SHIKCAICRTZTAO-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 580.75, ALogP 3.55, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYRJVJLVRLQYHL-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 616.73, ALogP 3.83, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: DZDPXRZSBXSGCD-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 570.71, ALogP 3.14, HBA 8, HBD 4, PSA 133.14, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cn2cccn2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OFELJLDMFBJYRB-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.72, ALogP 2.2, HBA 9, HBD 4, PSA 137.82, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](C(C)C)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: UKODUGCKKRMPDF-FTJBHMTQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.71, ALogP 2.96, HBA 7, HBD 4, PSA 120, QED 0.33
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: UGVUREZIOUDVMM-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 6545 nM (pChEMBL 5.179999828338623)
Descriptors: MW 598.74, ALogP 3.69, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: KNUSIDUILOGCPF-AHKZPQOWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 2465 nM (pChEMBL 5.610000133514404)
Descriptors: MW 586.73, ALogP 2.9, HBA 8, HBD 4, PSA 128.59, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: DGEILIRHSDUTDK-XTEPFMGCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 636.71, ALogP 4.7, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: MIEKBLPHNQZVQQ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 486.96, ALogP 5.48, HBA 5, HBD 3, PSA 110.2, QED 0.18
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BMSDLUUZGPIUGG-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 380.42, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: JZEPJLQIDIDDKA-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.84, ALogP 1.76, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: KCAMDNAUAMLPGX-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 434.39, ALogP 2.13, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): CC(C)N[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: AJNIYVYCXZKNMP-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.49, ALogP 3.14, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YMEMYNPRLJHTGN-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YMEMYNPRLJHTGN-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: NLCRRRBETNPQLX-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 2.67, HBA 6, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC3CCCC3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: AIVGSEYFSRMFJB-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 2.96, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccncc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YFEKLRQLQCUVPO-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3cccnc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BAFXERACAAFQDU-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccccn3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: SETBBCAYVFZDCA-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: SJARSEBFYXSCRJ-QHCPKHFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 3.22, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N[C@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: DMFDGAVDVQNWSQ-DVECYGJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 3.78, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N[C@@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: DMFDGAVDVQNWSQ-CYFREDJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 3.78, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: JKSLNLNYDBSARV-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.54, ALogP 3.54, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc(F)cc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: OOMMMKWDYHOZLE-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.53, ALogP 3.68, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(F)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: RVZZCWYPKFKFQC-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.53, ALogP 3.68, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3ccccc3)C2)(C(=O)NO)CC1
InChIKey: ODKWXUUQJAZOOR-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.56, ALogP 1.23, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(Cl)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: ROZSKUGTEUMAMI-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.98, ALogP 4.19, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)C2)(C(=O)NO)CC1
InChIKey: AFJYAUBLMRWZHB-GGYWPGCISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.57, ALogP 1.32, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCN(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: JGSJEYLQTZAQRG-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.59, ALogP 0.65, HBA 8, HBD 2, PSA 128.72, QED 0.43
Compound (SMILES): COc1cccc(N[C@@H](CN(c2ccc(Oc3ccc(C)cc3)cc2)S(C)(=O)=O)C(=O)NO)c1
InChIKey: MXIFPAKFUUYAMN-QHCPKHFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.56, ALogP 3.55, HBA 7, HBD 3, PSA 117.2, QED 0.3
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: ZKFYETVHOLUSNG-FQEVSTJZSA-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 493.58, ALogP 1.62, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc4ccccc4c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: LVBZYMLTLOAXGK-SANMLTNESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 4.69, HBA 6, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)O)S(C)(=O)=O)cc2)cc1
InChIKey: SKTKKGJWKRRVNC-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 3, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: IDSXRTDVRWTZOK-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.6, ALogP 1.71, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YXOSTPQOYPBEJL-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP 1.39, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-HWFRFQLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(=O)C(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: HTTNNOVNWHTYRY-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.53, ALogP 2.2, HBA 6, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GNWOYARHUGPZGJ-JBOQNHBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor expressed in CHO cells assessed as release of intracellular calcium ions by aequorin luminescence-based calcium assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 595.7, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: LCSGBFCHAFMKLD-QAXCHELISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at mu opioid receptor expressed in CHO cells assessed as release of intracellular calcium ions by aequorin luminescence-based calcium assay
Measurement: Kd = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 623.75, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3F)CC2)(C(=O)NO)CC1
InChIKey: JWVKYLLQNXGDRB-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 513.59, ALogP 1.85, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): N#Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: KNJSKLCAFSSXEZ-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 520.61, ALogP 1.58, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: OJSMIPQPXMBSTI-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 509.63, ALogP 2.02, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)(C(=O)NO)CC1
InChIKey: XDUWIWKZACXXFQ-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 563.6, ALogP 2.73, HBA 7, HBD 2, PSA 125.48, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: QVJFNCBRJKNUCE-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 527.62, ALogP 2.16, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N(C)C)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: CLQLXMUGXKTPBU-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 580.7, ALogP 1.72, HBA 8, HBD 2, PSA 145.79, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: IVYQYYDKKZBNTO-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 534.64, ALogP 1.89, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): N#Cc1ccc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc1
InChIKey: BTZCYRDTCBYYDO-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.61, ALogP 1.58, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc(C)c1C#N
InChIKey: REAAGXUAXYMPTM-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 548.66, ALogP 2.2, HBA 8, HBD 2, PSA 149.27, QED 0.41
Compound (SMILES): Cc1cc(C)cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)c1
InChIKey: ANOPQMHOFNTJCB-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 523.65, ALogP 2.33, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: MQRVNMRQQSVHCA-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 510.61, ALogP 0.96, HBA 8, HBD 2, PSA 128.72, QED 0.43
Compound (SMILES): Cc1ccccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: IMEFZFRDMGAZIZ-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.61, ALogP 1.93, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](C(=O)NO)N3CCOCC3)S(C)(=O)=O)cc2)cc1
InChIKey: VJUDEGHVGRIZAQ-FQEVSTJZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 449.53, ALogP 1.76, HBA 7, HBD 2, PSA 108.41, QED 0.47
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: AQXFSOLTNZQWIK-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: XWALZJCMHMIYFN-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 532.62, ALogP 1.8, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3(C)CCOC3)CC2)CC1
InChIKey: CTRWITLGGIGPOB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 523.65, ALogP 2.41, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3COCC3(C)C)CC2)CC1
InChIKey: VVHOXHYIVMZQIO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 537.68, ALogP 2.65, HBA 7, HBD 2, PSA 125.48, QED 0.42
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCCC3O)CC2)CC1
InChIKey: JRYQAIVHIZIBOQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 523.65, ALogP 2.14, HBA 7, HBD 3, PSA 136.48, QED 0.38
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCNC3)CC2)CC1
InChIKey: PWJXCFJUGNPSAZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 508.64, ALogP 1.59, HBA 7, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: IKHATIJQVUIUCY-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 522.67, ALogP 1.98, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: IKHATIJQVUIUCY-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 522.67, ALogP 1.98, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: RMPKUSBLGZHQII-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 547.68, ALogP 1.85, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: RMPKUSBLGZHQII-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 547.68, ALogP 1.85, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCNC3)CC2)CC1
InChIKey: GHULRYOEOZAXEG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 533.65, ALogP 1.46, HBA 8, HBD 3, PSA 152.07, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: NUZIOEFGCJGHAK-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 545.66, ALogP 1.76, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: NUZIOEFGCJGHAK-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 545.66, ALogP 1.76, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: XWWAMKGNSKOVNS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.4, ALogP 4.85, HBA 4, HBD 4, PSA 113, QED 0.22
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: GGCZMVXIEBHMTD-PDKZGUECSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 498.61, ALogP 2.28, HBA 10, HBD 4, PSA 126.58, QED 0.36
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: IQPCHXGNQWZETD-UOYMAUKRSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 440.89, ALogP 1.2, HBA 10, HBD 4, PSA 143.65, QED 0.5
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: HRNDSWNULCAEJC-UOYMAUKRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.96, ALogP 1.36, HBA 10, HBD 4, PSA 126.58, QED 0.39
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: DQBMXDWVUYSFGY-DPBUJNAFSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 468.94, ALogP 1.98, HBA 10, HBD 4, PSA 143.65, QED 0.45
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: BMRVDDGTZHJXLB-OVJGHYRJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 516.99, ALogP 2.77, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: FFYIDMACYMMTAT-OVJGHYRJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 533.05, ALogP 2.93, HBA 10, HBD 4, PSA 126.58, QED 0.27
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NC2CCCC2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: YJPHLIIWWKMHRA-VMEXJKBYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.98, ALogP 2.51, HBA 10, HBD 4, PSA 143.65, QED 0.44
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NC2CCCC2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: IKXCMIIECVYXPF-VMEXJKBYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 8092 nM (pChEMBL 5.090000152587891)
Descriptors: MW 511.05, ALogP 2.68, HBA 10, HBD 4, PSA 126.58, QED 0.34
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: HHZHGQLGNCKHST-RQSFBZJMSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.48, ALogP -0.44, HBA 11, HBD 4, PSA 135.81, QED 0.47
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: YBQQLLKWBSKWCA-HOUWJUEGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 442.86, ALogP 0.05, HBA 11, HBD 4, PSA 152.88, QED 0.47
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: RYGIFFCNIBVJRY-HOUWJUEGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 458.93, ALogP 0.21, HBA 11, HBD 4, PSA 135.81, QED 0.36
Compound (SMILES): CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: ZFTMOVFPLONUAZ-DIDGMBCJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 486.98, ALogP 0.99, HBA 11, HBD 4, PSA 135.81, QED 0.33
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: OYNHYGRSQZDDGV-KOZJHOLOSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 535.03, ALogP 1.78, HBA 11, HBD 4, PSA 135.81, QED 0.26
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: BVOLJUDYJILMMW-QTDMDRALSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: MMPAUXMIDJWGFO-ROMFRFKVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: YJVKOFLUBFQEDK-VQHVLOKHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.46, ALogP 3.1, HBA 6, HBD 1, PSA 75.25, QED 0.62
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: BPEIIXZHZSYVFH-LVSZHXFLSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.36, ALogP -0.97, HBA 10, HBD 4, PSA 134.78, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XEAJNSCYKKKRRS-KWGHVAAJSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 371.78, ALogP -0.71, HBA 10, HBD 4, PSA 134.78, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: GHKVRIJMBALLCZ-CSKARUKUSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.41, ALogP 3.08, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccccc1
InChIKey: RXHSXTPNFVSJKM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: PKAKDOUFCOQHOJ-RAPCHXAISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.81, ALogP -0.32, HBA 10, HBD 4, PSA 134.78, QED 0.52
Compound (SMILES): C=C(C)CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: FEKQBPRIVQKBRM-KNBMTAEXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIKey: GJWICHQWPXNIIA-FGZHOGPDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells at a membrane potential of -70 mV by whole cell voltage clamp technique
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 560.62, ALogP 4.43, HBA 5, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIKey: YQQFRBUHZZNTGY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of InsR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.56, ALogP 3.61, HBA 8, HBD 3, PSA 126.88, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)c1ccccc1
InChIKey: DAJBUTDDFYLLSS-LLOGBAKRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 557.64, ALogP 5.75, HBA 5, HBD 2, PSA 99.06, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-PKXQUSJVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C)(C)C#N
InChIKey: MQLWDLYYNYALHH-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 4.78, HBA 5, HBD 2, PSA 99.06, QED 0.51
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
InChIKey: BHXUXLQVSXLWEI-UIOOFZCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 561.67, ALogP 5.56, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CCC1)C1CCC1
InChIKey: WHRUFVREOVSTHY-NSOVKSMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.72, ALogP 6.34, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): C[C@@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
InChIKey: STBKPRWJLMIORW-HDBFHEOPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 615.64, ALogP 6.11, HBA 5, HBD 2, PSA 99.06, QED 0.3
Compound (SMILES): C[C@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
InChIKey: STBKPRWJLMIORW-XATISFHKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 615.64, ALogP 6.11, HBA 5, HBD 2, PSA 99.06, QED 0.3
Compound (SMILES): CC(F)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
InChIKey: LWTHIEWNFZTHDQ-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 583.62, ALogP 5.56, HBA 5, HBD 2, PSA 99.06, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(Cl)Cl)C(=O)NC(C#N)(C3CC3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: SLXORIBUVHTOOX-UPVQGACJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.51, ALogP 5.71, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(F)(F)F)C(=O)NC(C#N)(C3CC3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: MRFFFLZDQYKPHZ-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 587.59, ALogP 5.47, HBA 5, HBD 2, PSA 99.06, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(C(C)CNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: LCMYACCBBHBOEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx in HEK293 cells
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 392.38, ALogP 4.61, HBA 3, HBD 2, PSA 63.35, QED 0.64
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)N1
InChIKey: WMOKBKUDIRNAKD-XYOKQWHBSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 1.36, HBA 4, HBD 3, PSA 100.43, QED 0.59
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIKey: SKNKQCUDNWAXHL-LDADJPATSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1
InChIKey: DZTFRDMOGLIUFL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (378-566) expressed in Escherichia coli
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 401.88, ALogP 4.17, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: GDWOAVFPULCMCY-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.38, ALogP 2.06, HBA 9, HBD 2, PSA 110.36, QED 0.39
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(/C=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O
InChIKey: IBRUAZCIQDEKQL-ACCUITESSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (378-566) expressed in Escherichia coli
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.92, ALogP 5.24, HBA 5, HBD 2, PSA 69.27, QED 0.55