lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity human P2Y1R expressed in human 1321N1 cells assessed as inhibition of 2MeSADP-induced [3H]inositol phosphate accumulation after 30 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIPY-CE dye based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: WMXJYEDCJIDCNY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: HLRQXZBFIYYNOH-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence polarization assay
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): Cc1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1O
InChIKey: CUNSDNZRZMUTPA-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence polarization assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 367.47, ALogP 4.35, HBA 5, HBD 2, PSA 75.11, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: WFESRNFSHAPECN-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence polarization assay
Measurement: Ki = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 366.44, ALogP 4.75, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence polarization assay
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BETRLAMNDBJTLO-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 353.45, ALogP 4.04, HBA 5, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(C#N)c1
InChIKey: FDXWONUERKJVPB-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence polarization assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 377.47, ALogP 4.52, HBA 5, HBD 2, PSA 86.01, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZTKAFVSUBJCXFM-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence polarization assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.36, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence polarization assay
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence polarization assay
Measurement: Ki = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1
InChIKey: KOPIIXVBCHXDHO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: HBYRXCFAHCMHAA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CCOCC1
InChIKey: RDFQXFRQTOWZEQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.31, ALogP 3.61, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)CCOCC1
InChIKey: SPEYRVQKGFNUCY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.52, ALogP 3.97, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)CCOCC1
InChIKey: VFDSDRZNXLFCFF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: QLTNWLFWQKKDEO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 461.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.16, QED 0.5
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: PGEMRSCSFPLCBF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.48, ALogP 3.92, HBA 7, HBD 2, PSA 101.93, QED 0.37
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccccn4)CC3)cc2)cc1
InChIKey: QJNGNVJSSUXWBO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 2, PSA 118.06, QED 0.36
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: FZXSJELFSORMFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: ARLMOCASJYQODY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.35, ALogP 3.37, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc(Cl)cc2)nc1
InChIKey: AQIOMPMNFDEIJO-FICVDOATSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.47, HBA 6, HBD 3, PSA 90.38, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1
InChIKey: QRGHOAATPOLDPF-VQFNDLOPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.41, ALogP 1.51, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2cccnc2)CC1
InChIKey: JATUSZYMCBLDQS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QDGVTWBFTFHWOG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 502.47, ALogP 3.04, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: SIEIWCDBNIGNIG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.56, ALogP 3.35, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(C)C)CC3)cc2)cc1
InChIKey: SXSIQUOYBXOPSS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.6, ALogP 4.12, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCNCC1
InChIKey: SYYRIPAKWJBIOW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 420.44, ALogP 1.61, HBA 8, HBD 3, PSA 123.19, QED 0.49
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: LMIHEFSBOIGKDH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.49, ALogP 1.95, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: BDONYXHHXNTUSW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.52, ALogP 1.97, HBA 9, HBD 2, PSA 123.63, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCCO4)cc2)CCN(C2CC2)CC1
InChIKey: XFBRPTYLOIFAQR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.54, ALogP 2.53, HBA 8, HBD 2, PSA 114.4, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: AOPZFYOXZYZEAC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 484.5, ALogP 3.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCNCC1
InChIKey: DZCGIZPIPKWUIX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.43, ALogP 2.9, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LTCNKRUYOJZZJO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.51, ALogP 4.02, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: JKRVXAWKSWVVCV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.49, ALogP 3.63, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIKey: ORSWNUGKUNQTLF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 534.58, ALogP 3.85, HBA 8, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1
InChIKey: LCYYUMHWMVOGPC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 2.78, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: NBRBWZJMBITNBC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP7 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 500.5, ALogP 3.65, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2ccccn2)CC1
InChIKey: IXVDOEAUVAJHER-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ISGGXCWQSOCOCW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 3.26, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: VRWVDFOGASQGSR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 369.38, ALogP 3.19, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: UGUVGLVHRPLWRS-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.34, ALogP 2.36, HBA 6, HBD 2, PSA 81.18, QED 0.84
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-JYRVWZFOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Binding affinity to DYRK1A in mouse brain homogenate after 3 hrs by competition affinity chromatographic analysis
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: VNSQNNPGGZXQAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells coexpressing Galpha16 subunit assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.44, ALogP 3.57, HBA 4, HBD 1, PSA 50.26, QED 0.68
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat D3 dopamine receptor expressed in HEK293T cells by PDSP assay
Measurement: Ki = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of BODIPY-labeled cholesteryl transfer to fluorescent substrate by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: WMXJYEDCJIDCNY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: HLRQXZBFIYYNOH-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: WFESRNFSHAPECN-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 366.44, ALogP 4.75, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZTKAFVSUBJCXFM-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.36, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: HBYRXCFAHCMHAA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: FZXSJELFSORMFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 349.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: ARLMOCASJYQODY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.35, ALogP 3.37, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc(Cl)cc2)nc1
InChIKey: AQIOMPMNFDEIJO-FICVDOATSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.82, ALogP 1.47, HBA 6, HBD 3, PSA 90.38, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1
InChIKey: QRGHOAATPOLDPF-VQFNDLOPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.41, ALogP 1.51, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2cccnc2)CC1
InChIKey: JATUSZYMCBLDQS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: AOPZFYOXZYZEAC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.5, ALogP 3.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIKey: ORSWNUGKUNQTLF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.58, ALogP 3.85, HBA 8, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: NBRBWZJMBITNBC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 500.5, ALogP 3.65, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2ccccn2)CC1
InChIKey: IXVDOEAUVAJHER-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ISGGXCWQSOCOCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: EC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 367.36, ALogP 3.26, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: VRWVDFOGASQGSR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.38, ALogP 3.19, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: UGUVGLVHRPLWRS-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.34, ALogP 2.36, HBA 6, HBD 2, PSA 81.18, QED 0.84
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-JYRVWZFOSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: O54988
Assay: Binding affinity to SLK1 in mouse brain homogenate after 3 hrs by competition affinity chromatographic analysis
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: VNSQNNPGGZXQAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.44, ALogP 3.57, HBA 4, HBD 1, PSA 50.26, QED 0.68
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in HEK cells by PDSP assay
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: HLRQXZBFIYYNOH-INIZCTEOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: WFESRNFSHAPECN-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.44, ALogP 4.75, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-INIZCTEOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZTKAFVSUBJCXFM-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.36, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: HBYRXCFAHCMHAA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: FZXSJELFSORMFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: ARLMOCASJYQODY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.35, ALogP 3.37, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: NBRBWZJMBITNBC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 500.5, ALogP 3.65, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ISGGXCWQSOCOCW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.36, ALogP 3.26, HBA 5, HBD 1, PSA 76.46, QED 0.6