lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(O)(c2nnc[nH]2)C(F)(F)F)s1
InChIKey: KVSGEZFBKHGMCN-SSJGJQFISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.52, ALogP 3.72, HBA 7, HBD 2, PSA 102.42, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)on1
InChIKey: UPFLMJBXADQZST-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 315.71, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: HWARRBNHGPIIKB-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.25, ALogP 5.97, HBA 3, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c1OC
InChIKey: WBJNKIGKWHXRGD-DHZHZOJOSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 353.42, ALogP 2.38, HBA 6, HBD 1, PSA 76.07, QED 0.62
Compound (SMILES): C=CCN1C(=O)/C(=N\NC(=O)C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: VPOGUPFTDTXHJI-JWGURIENSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.37, ALogP 1.38, HBA 5, HBD 3, PSA 128.17, QED 0.4
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 230.23, ALogP 0.57, HBA 6, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by fluorescence polarization assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-n2nc(C(F)F)cc2CO)c1
InChIKey: JCIIJBZUMXLYLO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.51, ALogP 4.22, HBA 9, HBD 2, PSA 130.13, QED 0.37
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cc1
InChIKey: JVKGCWMDJTUQIT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.51, ALogP 5.78, HBA 7, HBD 1, PSA 86.11, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1
InChIKey: HOAKDYSBAPPXIK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.48, ALogP 4.9, HBA 8, HBD 2, PSA 129.99, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cncc(CO)c2)cc1F
InChIKey: WEXFYWPYAAGXEK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.95, ALogP 6.1, HBA 7, HBD 2, PSA 101.41, QED 0.27
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cncnc1
InChIKey: VIFWOLIXGZEVGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.94, ALogP 4.72, HBA 8, HBD 1, PSA 117.86, QED 0.43
Compound (SMILES): Cn1ncnc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N
InChIKey: KRGDAFPICUVWSR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.93, ALogP 4.2, HBA 9, HBD 1, PSA 122.79, QED 0.43
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3ccnn3C)cc2F)s1
InChIKey: BICSLORHCLCRCY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.39, ALogP 5.29, HBA 8, HBD 1, PSA 99, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1cc(N)n[nH]1
InChIKey: BTBVTEXAFIYEEN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 299.99 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.47, ALogP 3.11, HBA 9, HBD 3, PSA 159.67, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2cccnn2)cc1F
InChIKey: YQSVOSCREIAXOI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 310.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.45, ALogP 4.89, HBA 8, HBD 1, PSA 106.96, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccon1
InChIKey: XUBSSKKYRMVDNG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 310.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 493.35, ALogP 5.57, HBA 8, HBD 1, PSA 118.11, QED 0.37
Compound (SMILES): Cn1nc(C(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: LPZBPVKYZSAUGI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 310.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.51, ALogP 4.95, HBA 8, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)c(F)c1
InChIKey: WRRIORVSSXLKCO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 310.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.48, ALogP 5.69, HBA 6, HBD 1, PSA 92.08, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1
InChIKey: ARJLZIQJKVTPEU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 319.96 nM (pChEMBL 6.5)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncn1
InChIKey: KQHRBDBWQHZROV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 319.96 nM (pChEMBL 6.5)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIKey: KGQKVKVVARLWLE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 319.96 nM (pChEMBL 6.5)
Descriptors: MW 484.95, ALogP 4.3, HBA 9, HBD 2, PSA 143.88, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIKey: DUQGOCRLARVJPH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 329.99 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.53, ALogP 4.68, HBA 8, HBD 1, PSA 114.2, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccccc2-c2ccccc2)c(C(F)(F)F)c1
InChIKey: FPLHLPAAFCRIAK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 329.99 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.49, ALogP 5.82, HBA 6, HBD 1, PSA 81.18, QED 0.38
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1CN1CCC(F)(F)C1
InChIKey: APDCFTNIPUXGNF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 329.99 nM (pChEMBL 6.480000019073486)
Descriptors: MW 510.98, ALogP 5.1, HBA 7, HBD 1, PSA 95.32, QED 0.47
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2cn[nH]c2)c(F)c1
InChIKey: CJRIVRZGDPDMME-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 329.99 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.45, ALogP 4.4, HBA 6, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: MZVREPWSMGHTMP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 219.99 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.52, ALogP 5.11, HBA 6, HBD 1, PSA 81.18, QED 0.47
Compound (SMILES): CC(C)c1cc(-n2cc(Cl)cn2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: FYHQLWDITIOKLC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 219.99 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.01, ALogP 5.57, HBA 8, HBD 1, PSA 109.9, QED 0.36
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)cc1F
InChIKey: ZWBQOCJGIGNHNM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 219.99 nM (pChEMBL 6.659999847412109)
Descriptors: MW 555.51, ALogP 5.79, HBA 8, HBD 1, PSA 109.9, QED 0.29
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ncc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N
InChIKey: MOQRQRVYCRBQFA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 219.99 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.94, ALogP 5.08, HBA 9, HBD 1, PSA 122.79, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnnc2)cc1F
InChIKey: LXADKIJGXMHOCS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.87, ALogP 5.2, HBA 6, HBD 1, PSA 94.07, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIKey: HINLBKCOSSRYQM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): O=S(=O)(Nc1nncs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(C(F)(F)F)c1
InChIKey: GTSQYOXUPSHCRB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.91, ALogP 5.26, HBA 8, HBD 1, PSA 106.96, QED 0.37
Compound (SMILES): CCOC(=O)Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: PZEQTNKQWARMPS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 545, ALogP 4.08, HBA 11, HBD 1, PSA 149.09, QED 0.31
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccn[nH]2)c(F)c1
InChIKey: HHBDTUFORDOGII-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.45, ALogP 4.4, HBA 6, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2cc(F)c(Cl)cc2-c2ccnnc2)c(F)c1
InChIKey: KMDRIAMVQTVJTN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.89, ALogP 4.52, HBA 8, HBD 1, PSA 106.96, QED 0.43
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)c1
InChIKey: HEKXNZSAZOAOSL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 537.52, ALogP 5.65, HBA 8, HBD 1, PSA 109.9, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(Cl)c(Cn2ccnc2)c1
InChIKey: HOSQBJXGXXPGGC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 489.94, ALogP 4.65, HBA 8, HBD 1, PSA 109.9, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIKey: RKNRTIRTLUBEKD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.48, ALogP 5.02, HBA 7, HBD 2, PSA 120.76, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)nc1
InChIKey: PXJRYWLRFUFZPJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.48, ALogP 4.95, HBA 7, HBD 1, PSA 104.97, QED 0.4
Compound (SMILES): Nc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2F)ccn1
InChIKey: DGEFANVQFIXHCO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.92, ALogP 4.71, HBA 8, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cccnn2)cc1Cl
InChIKey: QUSWQYBMXIKGOH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 239.99 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.35, ALogP 4.78, HBA 7, HBD 1, PSA 99, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: SWKDXCXNBAYNMY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 239.99 nM (pChEMBL 6.619999885559082)
Descriptors: MW 515.45, ALogP 4.89, HBA 8, HBD 1, PSA 106.96, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: KUHJDDVUUTYSLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 239.99 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.46, ALogP 5.49, HBA 7, HBD 1, PSA 94.07, QED 0.34
Compound (SMILES): Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1I
InChIKey: RWGVKESCXKBATQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 239.99 nM (pChEMBL 6.619999885559082)
Descriptors: MW 538.39, ALogP 4.74, HBA 7, HBD 1, PSA 86.11, QED 0.36
Compound (SMILES): N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ncc(Cl)s3)cc2F)c(-c2cn[nH]c2)c1
InChIKey: WZVYFZVYZGHXJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 239.99 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.9, ALogP 4.93, HBA 7, HBD 2, PSA 120.76, QED 0.39
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nncs2)cc1C#N
InChIKey: LDRZWGWBOYORGD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 239.99 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: ABQQLMOPTHXKOU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 239.99 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.92, ALogP 4.65, HBA 7, HBD 2, PSA 120.76, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C(F)F
InChIKey: RVXVVVOUBLXVGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 249.98 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.93, ALogP 5.52, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(F)c1
InChIKey: NWXVVPWSHSYXAC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 249.98 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccn[nH]2)cc1F
InChIKey: STQDFHLVBOKLKY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 249.98 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.89, ALogP 5.06, HBA 6, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIKey: WAOPVNYZHOLVJP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.58, ALogP 5.46, HBA 8, HBD 1, PSA 114.2, QED 0.35
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncccn2)cc1C#N
InChIKey: WYFDKDQUJGPRLP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.91, ALogP 4, HBA 8, HBD 1, PSA 122.79, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2cc(C(F)(F)F)ccc2-c2cn[nH]c2)cc1F
InChIKey: JTDLJANITSXRNC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.9, ALogP 5.94, HBA 6, HBD 2, PSA 96.97, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cnccn1
InChIKey: JVBGKULBENNABW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): CN(C)c1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: GKMUXLYFRVLHBE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 169.98 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.42, ALogP 5.64, HBA 7, HBD 2, PSA 100.21, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1
InChIKey: XPNSBWHULWOUNP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 169.98 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.36, ALogP 5.43, HBA 6, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): COc1ccc2c(c1)nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZAEMYFFMEAIBNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): COc1ccc2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: JPFCWDRTNCFWON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PYOBCYYRODZSOR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 1.2, HBA 10, HBD 0, PSA 90.66, QED 0.63
Compound (SMILES): COc1ccc2nc(C)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: VHSSLGBFNUZSPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 1.2, HBA 10, HBD 0, PSA 90.66, QED 0.63
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OCUOOPBMSRLORM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.49, ALogP 2.01, HBA 9, HBD 0, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc2c(c1)nc(C(C)C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: MBYHRKYXXULHCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 2.02, HBA 10, HBD 0, PSA 90.66, QED 0.59
Compound (SMILES): COc1ccc2nc(C(C)C)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: VGHPEXHAAUGVIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 2.02, HBA 10, HBD 0, PSA 90.66, QED 0.59
Compound (SMILES): Cl.N=C(N)Nc1ccc(O)cc1
InChIKey: IFHCVRXNEVZWKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow assay
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 151.17, ALogP 0.7, HBA 2, HBD 4, PSA 82.13, QED 0.27
Compound (SMILES): Cl.N=C(N)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: XSMKDMWPIUVIMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 242.3, ALogP -0.64, HBA 3, HBD 4, PSA 122.06, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-SUYFBKLISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-CPPXKNBNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-OJAPUXPCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-WHYFJZPVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-VRJZYCAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-IKFDLSNFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-JYLBPROKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CC1=NN2C(=O)COc3ccccc3C2C1
InChIKey: MGLDRPPAYDKPNL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 216.24, ALogP 1.73, HBA 3, HBD 0, PSA 41.9, QED 0.66
Compound (SMILES): CC1=NN2C(=O)COc3c(Br)cc(Br)cc3C2C1
InChIKey: BKYXVTKXQPXFKE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 374.03, ALogP 3.25, HBA 3, HBD 0, PSA 41.9, QED 0.7
Compound (SMILES): CC1=NN2C(=O)COc3ccc(Cl)cc3C2C1
InChIKey: ORIPBNDBZHFJNX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 250.69, ALogP 2.38, HBA 3, HBD 0, PSA 41.9, QED 0.71
Compound (SMILES): COc1cccc2c1OCC(=O)N1N=C(C)CC21
InChIKey: BOSKSAXLPWCOTQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 10820 nM (pChEMBL 4.96999979019165)
Descriptors: MW 246.27, ALogP 1.74, HBA 4, HBD 0, PSA 51.13, QED 0.76
Compound (SMILES): CC1=NN2C(=O)COc3ccc(C(F)(F)F)cc3C2C1
InChIKey: CPOLUOFGIGGXAO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 284.24, ALogP 2.75, HBA 3, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): CC1=NN2C(=O)COc3cc([N+](=O)[O-])ccc3C2C1
InChIKey: SRHBDOAFJPZYDE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.24, ALogP 1.64, HBA 5, HBD 0, PSA 85.04, QED 0.57
Compound (SMILES): CC1=NN2C(=O)COc3cc(C)ccc3C2C1
InChIKey: BCHOUVSVNDAKSX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 230.27, ALogP 2.04, HBA 3, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): CC1=NN2C(=O)COc3c(F)cccc3C2C1
InChIKey: GPESOVBTBOMNDC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase-mediated supercoiling activity in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 234.23, ALogP 1.87, HBA 3, HBD 0, PSA 41.9, QED 0.69
Compound (SMILES): O=C1OC(CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIKey: WIOABYJMASCLLH-QJOPWCIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.39, ALogP 1.14, HBA 8, HBD 2, PSA 121.66, QED 0.77
Compound (SMILES): CN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O
InChIKey: JKBLWYHIECGMDC-SZMVWBNQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 397.39, ALogP 1.95, HBA 7, HBD 1, PSA 101.43, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIKey: RROHMTKNZJPZSQ-HOCLYGCPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 323.31, ALogP 1.7, HBA 6, HBD 1, PSA 95.68, QED 0.9
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
InChIKey: TVBKHZSIZHGSNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.52, ALogP 2.86, HBA 4, HBD 2, PSA 95.16, QED 0.61
Compound (SMILES): Cc1cc(Cc2ccc(F)c(C(=O)N3CCc4cccc5c4C3CNC5=O)c2)n[nH]c1=O
InChIKey: PXDXGLIHYJKJSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.46, ALogP 2.29, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): O=C(NCC(=O)N1CCc2cccc3c2C1CNC3=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: PBMMHDQDTAQWPS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 525.54, ALogP 2.25, HBA 5, HBD 3, PSA 124.26, QED 0.37
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)C1CCCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: NQFRITQTCVVWDE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 565.61, ALogP 3.13, HBA 5, HBD 2, PSA 115.47, QED 0.39
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: CSCBNPVHZXDTDS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 579.63, ALogP 3.37, HBA 5, HBD 2, PSA 115.47, QED 0.38
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cccc3c2C(C1)NCC3
InChIKey: YGKSRDYCSHXOLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 454.51, ALogP 3.5, HBA 4, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): O=C1CC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: XSPSNGRGTPWRHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 453.47, ALogP 3.98, HBA 4, HBD 1, PSA 83.13, QED 0.51
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2C1CC3O
InChIKey: IZQGPIIOAMUKOS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 455.49, ALogP 3.83, HBA 4, HBD 2, PSA 86.29, QED 0.49
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cccnc2)cc1
InChIKey: CWOIYHINCMBSPZ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 472.6, ALogP 4.67, HBA 7, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccncc2)cc1
InChIKey: WCUQZNIKMIAIFN-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.6, ALogP 4.67, HBA 7, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)nc1
InChIKey: HMHOBYWVGHXZRU-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 472.6, ALogP 4.67, HBA 7, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1
InChIKey: QESQGTFWEQMCMH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 472.6, ALogP 4.67, HBA 7, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccccc2)cn1
InChIKey: OKWLCOTUFWLJEK-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.58, ALogP 4.07, HBA 8, HBD 1, PSA 89.77, QED 0.33
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2cccnc2)cn1
InChIKey: OBTSMGZQADUNKJ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.58, ALogP 4.07, HBA 8, HBD 1, PSA 89.77, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIKey: OCMUDAMSNGDZNB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.57, ALogP 3.79, HBA 8, HBD 1, PSA 90.29, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nccs1
InChIKey: BNASUZSFJRXZHS-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.44, ALogP 2.21, HBA 7, HBD 2, PSA 105.98, QED 0.53
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)c3ccc(=O)n(-c4ccccc4)c3)sc2c1
InChIKey: UGPBQXSUWKGYGK-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 434.48, ALogP 2.82, HBA 7, HBD 2, PSA 102.32, QED 0.49
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)ccc2c1
InChIKey: UIYPFRWLHXVHMZ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 476.58, ALogP 4.17, HBA 8, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc(-c2ccccc2)cs1
InChIKey: JEGLSFWNRZCXHI-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 478.62, ALogP 4.74, HBA 8, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccccc2)s1
InChIKey: URWGOJSESILPAG-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 478.62, ALogP 4.74, HBA 8, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIKey: PJPALZRVAGSBAL-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 4.01, HBA 7, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIKey: SZJHDTJNNRUMTM-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.55, ALogP 3.81, HBA 7, HBD 1, PSA 81.06, QED 0.36
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1
InChIKey: ORUVZGDQYITBLR-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.58, ALogP 3.68, HBA 7, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(N2CCCCC2)cc1
InChIKey: ZDFCOHLXQAHANY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.64, ALogP 4.6, HBA 7, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnn(n2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: QKEIJNZWIGKNBT-SLQHSKKLSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (amino acids 604- 1066) expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.79, ALogP 3.44, HBA 12, HBD 2, PSA 158.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2nnc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: JSDPDCDUZOOHPM-YCBCECCRSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (amino acids 604- 1066) expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 479.59, ALogP 0.75, HBA 11, HBD 3, PSA 140.99, QED 0.33
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnnn2CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: WHWOKCXFZWQNSB-SLQHSKKLSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (amino acids 604- 1066) expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 605.79, ALogP 3.44, HBA 12, HBD 2, PSA 158.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2nnnc2-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: XWMICCNJUKWEMB-YCBCECCRSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (amino acids 604- 1066) expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 479.59, ALogP 0.75, HBA 11, HBD 3, PSA 140.99, QED 0.33
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2cn(nn2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: HEXVAEOXQIHDTH-MZWYABKVSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (amino acids 604- 1066) expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 604.8, ALogP 4.04, HBA 11, HBD 2, PSA 145.17, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2cc(nn2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: HIEVIRSGDZBQRD-OTEICFHFSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (amino acids 604- 1066) expressed in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 478.6, ALogP 1.35, HBA 10, HBD 3, PSA 128.1, QED 0.34