lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(O)nc21
InChIKey: DYPDXKXBFNUDPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.15, ALogP 3.01, HBA 5, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21
InChIKey: XSJSITKHPFKCRJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.49, ALogP 2.81, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZLNBJDSAGVBJSP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SIIZPVYVXNXXQG-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Displacement of the probe bound to Ribonuclease L by compound in radiobinding assay was evaluated
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1005.64
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-FYOYPEGLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: SJVNLZPBUGMURM-VEEOACQBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 605.72, ALogP 5.89, HBA 4, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O.CS(=O)(=O)O
InChIKey: BAZGFSKJAVQJJI-CHHCPSLASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.47, ALogP 4.13, HBA 4, HBD 3, PSA 73.18, QED 0.68
Compound (SMILES): COc1ccc(CCCC2CCCCC2)cc1CCN
InChIKey: BPPADXBXONCLQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 275.44, ALogP 4.1, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): CC(=O)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: SRVAKQWROMBZFN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 363.2, ALogP 3.26, HBA 5, HBD 1, PSA 76.88, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: UFAAJRSWFBNGLP-XMQIUFLTSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 781.01, ALogP 3.75, HBA 10, HBD 7, PSA 226.76, QED 0.1
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CC)c3n2)cc1
InChIKey: VYSNYHPSOJCNIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.47, ALogP 6.25, HBA 7, HBD 1, PSA 72.28, QED 0.26
Compound (SMILES): CC[N+](C)(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.[I-]
InChIKey: MPHWKCZKHPXWIV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.48, ALogP 5.91, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: IDCFPJHKTOPZHU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CC[N+]([O-])(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: DLGVUWDAFXDBEG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 528.44, ALogP 5.78, HBA 7, HBD 1, PSA 92.1, QED 0.22
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-QUDVFMAMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1cccc2ccccc12
InChIKey: OGDCBGGLUZRVAG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: NKNTXYMZEFEUNK-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-WSXZXBBNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21
InChIKey: QTQQUVKCPJYESZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.46, ALogP 3.13, HBA 4, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1C2CCC(C2)[C@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-PEVDHWGLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(C)(=O)O)C(=O)Nc1ccccc1
InChIKey: HLTKMJZXSYKWCY-IRLDBZIGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.51, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccc(CC[C@H](CP(=O)(O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: HXMCVMJQARWQIU-ZUKKLESISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIKey: XOZNZPCYPMTOJI-BQKJCZQMSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 796.97, ALogP 3.29, HBA 9, HBD 7, PSA 216.53, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: SESZAKWYMGICMQ-KPTLYYJKSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 766.98, ALogP 3.36, HBA 10, HBD 7, PSA 226.76, QED 0.11
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(Br)c3)nc21
InChIKey: LXANAWKXDMMAQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.16, ALogP 5.81, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(Cl)cc3)nc21
InChIKey: NHNZOSYAEBEEDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.71, ALogP 5.7, HBA 5, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: DAZNPHVDUSTLGK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.28, ALogP 4.92, HBA 6, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCCN2)=CCc2ccccc21
InChIKey: DOCHXGULTZHKAZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of fibrinogen from Human integrin alphaIIb-beta3
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.51, ALogP 1.95, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl
InChIKey: LGUNRSBYISSUIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(I)c2ccccc12
InChIKey: MNUMQOWSJLDQOS-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.35, ALogP 4.46, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: XHWRWCSCBDLOLM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.34, ALogP 2.36, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21
InChIKey: CBIJGNHFFWAGLZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.36, ALogP 5.45, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: QOSLUZXSYUGPOU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 377.28, ALogP 4.51, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: AJNZDFUREDKURT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.44, ALogP 4.79, HBA 7, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: YKICBMAZCAFHHM-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of [32P]-pC11U2C7
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1019.67
Compound (SMILES): COc1cccc2c1N1CCN(C)CC1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: The binding affinity at the Dopamine receptor D4 determined using [3H]YM-09151-2
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21
InChIKey: RBURTLAMOSHNGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.27, ALogP 4.74, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCN4CCCCC4)cc3)nc21
InChIKey: WQDGYGJFEUAXKW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.45, ALogP 5.91, HBA 7, HBD 1, PSA 72.28, QED 0.32
Compound (SMILES): COc1ccc(CCCCc2ccccc2)cc1CCN
InChIKey: JUUWKZGDGFHMRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[S+]([O-])CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: OZAXHGSXTCHUBZ-IEQWJIHLSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 800.04, ALogP 3.17, HBA 11, HBD 6, PSA 237.79, QED 0.11
Compound (SMILES): COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: RJZYRNTXYJEPMD-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.41, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): COc1ccc(CCCc2ccccc2)cc1CC(C)N
InChIKey: QVJYLZMOZOXXCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): COc1ccc(CCCc2ccccc2)cc1CCN
InChIKey: KGGJBMCZLCJIHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 269.39, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1
InChIKey: WRHRPRGUICELEZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: GHOSSUACYAUAKQ-ZWKLJLBZSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 786.05, ALogP 3.95, HBA 11, HBD 7, PSA 217.89, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: GHOSSUACYAUAKQ-WITQEOTBSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 786.05, ALogP 3.95, HBA 11, HBD 7, PSA 217.89, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: LBVJFOCCJXTDLM-PMKJXMQSSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 784.04, ALogP 4.16, HBA 11, HBD 6, PSA 214.73, QED 0.11
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCCC(=O)O)nc21
InChIKey: GWLRNLPJEBRBCZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.31, ALogP 4.36, HBA 6, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCc3ccccn3)nc21
InChIKey: NRYIWRROVMCMDV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.31, ALogP 4.35, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: NWYFRVGJVQHAJF-JOMNFKBKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 631.71, ALogP 5.75, HBA 5, HBD 3, PSA 132.88, QED 0.1
Compound (SMILES): COc1cccc(CC[C@H](CP(=O)(O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: DVZGEDWEZGPRNW-ZUKKLESISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase-A (MMP-2).
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c(OC)c2ccccc12
InChIKey: GLJZGPDTNBDSGN-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.48, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: CNAWUGXPLJMOSN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: FIQBSLXLTLJIQG-YQYWCZHNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity for inhibition of HIV-2 proteinase was assayed in infected MT-4 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 731.89, ALogP 2.85, HBA 9, HBD 6, PSA 176.35, QED 0.16
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC(C)C
InChIKey: SFRALHFBKRAJPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in mouse brain
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.39, ALogP 6.49, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC
InChIKey: KWKZCGMJGHHOKJ-ZKWNWVNESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.49, ALogP 7.94, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: KNURFLJTOUGOOQ-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.76, ALogP 3.21, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): COc1ccc(OCc2ccccc2)cc1CCN
InChIKey: LPXOPDKFARVIQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 257.33, ALogP 2.78, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12
InChIKey: DAUORZLLBDGUDH-AREMUKBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant dopamine receptor D2S expressed in CHO cells at 0.5 nM concentration
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.58, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-HLFYOVGASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from Serotonin transporter
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(I)cc1CCN
InChIKey: SSRAYCOCGMUIDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 277.11, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CN(C)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: QBHJVCQCWMYGAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.39, ALogP 4.99, HBA 7, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): CCNCCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HNDIVAFUXDXTDZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.39, ALogP 5.03, HBA 7, HBD 2, PSA 81.07, QED 0.34
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCN)cc3)nc21
InChIKey: MAXZESONWXTISA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of avian c-Src tyrosine kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.33, ALogP 4.38, HBA 7, HBD 2, PSA 95.06, QED 0.45
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: AFEYCZJMYZYJSC-ZJGIAAPESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 508.66, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)nc(C)nc65)O[C@H]4n4cnc5c(N)nc(C)nc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: JSUKVNCAMCVYCE-AAXGZXMCSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of [32P]-pC11U2C7
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1047.72
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H]3O)c2n1
InChIKey: VGQSUUPNFPQPLE-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of [32P]-pC11U2C7
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1179.63
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]5n5cnc6c(N)nc(C)nc65)O[C@H]4n4cnc5c(N)nc(C)nc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: RJDWJWWOGHGYKP-AAXGZXMCSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of [32P]-pC11U2C7
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1207.68
Compound (SMILES): CNCC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1ccc2cc([C@H]3C4CCC(C4)[C@@H]3CN(C)C)ccc2c1
InChIKey: GDIDBVDYSJUGMI-NGKMOHNRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.45, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: VLYHLACLMBVNJD-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 508.66, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.44
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: AMIGKVHAHDUIGX-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): O=C(CCCCCCC(=O)NO)NO
InChIKey: IDQPVOFTURLJPT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 204.23, ALogP 0.34, HBA 4, HBD 4, PSA 98.66, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3occc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: CSDXUYVBDBLUJV-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 506.64, ALogP 5.71, HBA 5, HBD 1, PSA 83.22, QED 0.34
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(F)ccc2c1
InChIKey: DTPZQRWLIAELHU-YHZLUUAOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 297.42, ALogP 4.67, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-CXMPNGEBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(O)ccc2c1
InChIKey: TXMJJPVQXBIOQV-YHZLUUAOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.43, ALogP 4.24, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(F)ccc2c1
InChIKey: HSALZIQGHGTBLM-RYTUYPIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Nisoxetine from norepinephrine transporter
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 283.39, ALogP 4.33, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CFAAVEWLIQGTCN-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity was determined against Opioid receptor mu 1 in guinea pig ileum
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 583.69, ALogP 0.45, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from dog Grp94 after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-YSFGRKDWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c3c2c(c1-c1c(C)cc2c(C(C)C)c(O)c(O)c4c2c1OC4=N)OC3=N
InChIKey: RBFMXSCFUBMKHQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 512.56, ALogP 6.78, HBA 8, HBD 6, PSA 147.08, QED 0.17
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)O)C2
InChIKey: RFSBZRWCRLFPFN-LWCMGDNJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain membrane
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 387.43, ALogP 4.01, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: NNEAUAUOLKPOJY-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 426.51, ALogP 3.4, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: BOMYVDPSYNOFDI-LOFFRUMASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: The compound was tested for inhibition of Human Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 775.94, ALogP 2.87, HBA 10, HBD 6, PSA 185.58, QED 0.16
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-RUNCHOGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: FXEYKJYOHRTUNG-VWPQPMDRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 455.56, ALogP 3.27, HBA 5, HBD 4, PSA 120.52, QED 0.31
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: JQYSJWITJMOASO-VXNXHJTFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 466.58, ALogP 3.94, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CC[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: GOEXSUARGSRYAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: DYNYHTZWMQNCJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: PSMAGJYUQUDBIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: RSGVYIJLQVPSNJ-VBKZILBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.5, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: YSMSZPWEAVKTEN-VBKZILBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 515.51, ALogP 2.4, HBA 6, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC
InChIKey: YLQBSSFZOXXRNR-OTWHNJEPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.51, ALogP 3.05, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro potency of PPAR gene activation against human Peroxisome proliferator activated receptor alpha using chimeric Gal4-hPPAR transactivation assay (TA)
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: ZAXDLNVDZOYNCA-GVAUOCQISA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.6, ALogP 3.44, HBA 6, HBD 4, PSA 124.96, QED 0.28
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChIKey: AALOSJKQIIRSAO-ZRBLBEILSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.55, ALogP 3.96, HBA 4, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccnc1
InChIKey: YLXVWRCBKXEQFD-BDTNDASRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 437.54, ALogP 3.35, HBA 5, HBD 3, PSA 108.39, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cn(C)c2ccccc12
InChIKey: SGQBRJNZCHCINW-ARNLJNQMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 489.62, ALogP 4.45, HBA 5, HBD 3, PSA 100.43, QED 0.15
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ncco1
InChIKey: BZTWELLPCHJZLB-OTWHNJEPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 427.5, ALogP 2.94, HBA 6, HBD 3, PSA 121.53, QED 0.21
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(F)ccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: FTFANCIOHXJKDG-YCRPNKLZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.53, ALogP 1.83, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(F)cc(F)c3)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: RCOBSDNFRJAUBV-RNODOKPDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 483.49, ALogP 1.66, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: IJIWBJJLSPLOBZ-HNAYVOBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.5, ALogP 1.43, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: IZXYSBTXZXSNBA-MZKRTTBSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.58, ALogP 3.83, HBA 5, HBD 4, PSA 124.18, QED 0.14
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(C)=O)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: DODLQVHRMPIMNB-KSFYIVLOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 475.57, ALogP 1.94, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CC2CCCCCCC2)CC1
InChIKey: VZJNFWLVAYGYRO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity against opioid receptor kappa 1
Measurement: Ki = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 403.92, ALogP 6, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIKey: VYGKNAIULXUTGK-GVAUOCQISA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 480.61, ALogP 4.33, HBA 5, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): [Cl-].[Li+]
InChIKey: KWGKDLIKAYFUFQ-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 42.39
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(S(C)(=O)=O)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: IKIPPVJMYSOQOD-GVAUOCQISA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 544.67, ALogP 3.35, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cc[nH]c1
InChIKey: LXWSFODDORIHFJ-HBMCJLEFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.53, ALogP 3.28, HBA 4, HBD 4, PSA 111.29, QED 0.18
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: QESYNYYOSNECPA-VJGNERBWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.69, ALogP 5.24, HBA 5, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: JMYNELQJPYBCPZ-ZVDOUQERSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 7
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 425.53, ALogP 3.28, HBA 4, HBD 4, PSA 111.29, QED 0.18
Compound (SMILES): COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21
InChIKey: DZVIVYUYURSYNH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of Ribosomal S6 kinase 3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.4, ALogP 2.35, HBA 6, HBD 2, PSA 93.45, QED 0.51