lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCO[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]3(OC2(C)C)[C@@](COC(C)=O)([C@@H](OC(C)=O)CC[C@@]3(C)O)[C@@H]1OC(=O)c1ccccc1
InChIKey: LYFCNJIUYNHKFP-BKGUSVJPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 618.72, ALogP 3.92, HBA 11, HBD 1, PSA 143.89, QED 0.22
Compound (SMILES): CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIKey: NNJSHWQUZCBWFH-OFBMIMMCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 714.76, ALogP 4.87, HBA 12, HBD 1, PSA 160.96, QED 0.24
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
InChIKey: FLSLDMAEEUGUQI-SHPXBDENSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 33850 nM (pChEMBL 4.46999979019165)
Descriptors: MW 756.8, ALogP 5.29, HBA 13, HBD 0, PSA 167.03, QED 0.19
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(CO)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C
InChIKey: PEMSGZQCEDDEGL-UHPPAMLESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 776.84, ALogP 6.02, HBA 12, HBD 1, PSA 160.96, QED 0.15
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1
InChIKey: DKUCORZJNCHLSI-BQLPCOOZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 818.87, ALogP 6.59, HBA 13, HBD 0, PSA 167.03, QED 0.12
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: QJAJUHALIDUBKY-GITWIVMQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 624.64, ALogP 2.18, HBA 12, HBD 2, PSA 171.96, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)NO
InChIKey: PKROLNREIMHURQ-KKUMJFAQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.46, ALogP 0.56, HBA 6, HBD 4, PSA 133.99, QED 0.43
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: YBVNNKHLQUZXTL-CRPDCDKESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 666.68, ALogP 2.75, HBA 13, HBD 1, PSA 178.03, QED 0.32
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1
InChIKey: UNXHKUBBGHPHHO-MBXJAUQFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 728.75, ALogP 4.05, HBA 13, HBD 1, PSA 178.03, QED 0.25
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: YKMBUOCGIIAMJY-HKNFWJRNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 500.5, ALogP -0.41, HBA 12, HBD 2, PSA 171.96, QED 0.37
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: HNMUJSYNSSRGMA-FVFUAGQESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 662.64, ALogP 1, HBA 15, HBD 1, PSA 204.33, QED 0.3
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(O[C@@]3(C)COC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: MUWCHFQJODKQEP-GPXBGLMYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 702.66, ALogP -0.39, HBA 18, HBD 1, PSA 239.86, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1C[C@@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
InChIKey: UCMCNBKFGRBCRY-WQDLXPGRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 562.66, ALogP 4.89, HBA 8, HBD 1, PSA 108.36, QED 0.3
Compound (SMILES): CC(=O)O[C@@H]1C[C@@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
InChIKey: ZKNFRNMQEHOVJP-XAAUVGDWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 536.62, ALogP 4.49, HBA 8, HBD 1, PSA 108.36, QED 0.44
Compound (SMILES): CC(=O)O[C@@H]1[C@H](O)[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
InChIKey: DIKIZDXXAPONTM-BLPDMIMTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 562.66, ALogP 4.74, HBA 8, HBD 1, PSA 108.36, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]3C[C@]2(OC3(C)C)[C@@H]1C
InChIKey: IYPAPAPBVAKARI-BLPDMIMTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 562.66, ALogP 4.74, HBA 8, HBD 1, PSA 108.36, QED 0.31
Compound (SMILES): C[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]3C[C@]12OC3(C)C
InChIKey: KIKMHSYUECQPAT-LIGCDIBHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 520.62, ALogP 4.17, HBA 7, HBD 2, PSA 102.29, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
InChIKey: CIFLUOFVGNEPDQ-RTTISVJASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 604.7, ALogP 5.31, HBA 9, HBD 0, PSA 114.43, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(=O)c1cccnc1
InChIKey: QFBTXJKZWZKREH-OHGLPJORSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 683.75, ALogP 5.12, HBA 11, HBD 1, PSA 147.55, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(=O)c1cccnc1
InChIKey: KVALLMPODLLLKE-SYHRUHNWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 25040 nM (pChEMBL 4.599999904632568)
Descriptors: MW 741.79, ALogP 4.66, HBA 13, HBD 1, PSA 173.85, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(=O)c1cccnc1
InChIKey: BILLVHCBRMUWHZ-JYFWMKORSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 715.75, ALogP 4.26, HBA 13, HBD 1, PSA 173.85, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3C[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(C)=O
InChIKey: VSEGGASILQCUMU-IEDKEIHZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 715.75, ALogP 4.26, HBA 13, HBD 1, PSA 173.85, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C[C@@]3(OC2(C)C)[C@](C)([C@H]1OC(=O)c1ccccc1)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@]3(C)O
InChIKey: BRFDWBSAUKGYTR-IEDKEIHZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 715.75, ALogP 4.26, HBA 13, HBD 1, PSA 173.85, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3C[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(C)=O
InChIKey: XTDALQSFSCVEQQ-LQCMKGNCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 714.76, ALogP 4.87, HBA 12, HBD 1, PSA 160.96, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C[C@@]3(OC2(C)C)[C@](C)([C@H]1OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)O
InChIKey: NDGYPTLRFYJRBP-KBPLXNMDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 652.69, ALogP 3.57, HBA 12, HBD 1, PSA 160.96, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XUBVKHIPJRETSS-DKIMLUQUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by competitive fluorescent binding assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.52, ALogP 0.28, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIKey: YARBOBGBIYUVQB-YTFOTSKYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by competitive fluorescent binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.5, ALogP 0.08, HBA 5, HBD 4, PSA 141.83, QED 0.43
Compound (SMILES): C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)co1
InChIKey: VRDFPFPJEZNFKH-NOLJZWGESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by competitive fluorescent binding assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.44, ALogP 1.11, HBA 6, HBD 3, PSA 138.76, QED 0.63
Compound (SMILES): C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)co1
InChIKey: FBRCDLGEWAXPMI-IWEFOYFVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by competitive fluorescent binding assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 439.47, ALogP 1.59, HBA 6, HBD 4, PSA 154.55, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: XJXVGGUMZPQFHT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.72, ALogP 4.11, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc2oc(-c3ccccc3)nc2c1
InChIKey: PBRISAFILDFQFS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 240.22, ALogP 3.4, HBA 4, HBD 0, PSA 69.17, QED 0.51
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIKey: PZHBCHHGPFRDTL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 255.23, ALogP 2.99, HBA 5, HBD 1, PSA 95.19, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CCCCC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIKey: OJEXZTOASHOTIX-WOJBJXKFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 308.42, ALogP 5.19, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: TZIJEHNHNLJSSH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.31, ALogP 3.14, HBA 4, HBD 1, PSA 55.29, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1CCCCC[C@@H]1c1ccc(C(C)(C)C)cc1
InChIKey: CJOTYXSOAIOWPI-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 288.43, ALogP 4.82, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc3cc(C)ccc3o2)cc1
InChIKey: RETREZSKHMFVCD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.28, ALogP 4.11, HBA 2, HBD 0, PSA 26.03, QED 0.62
Compound (SMILES): COC(=O)C1=C(c2ccc(C(C)(C)C)cc2)CCCCC1
InChIKey: FPDIGUTXTUXSEH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 286.42, ALogP 4.87, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): Nc1ccc(-c2nc3ncccc3o2)cc1
InChIKey: IQYADSABMIDDAV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): COc1ccc(Cc2nc3ccccc3o2)cc1
InChIKey: GWYNJXSRJPAUCL-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 36270 nM (pChEMBL 4.440000057220459)
Descriptors: MW 239.27, ALogP 3.43, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: JUJFWWLHZVXWIN-BNDYYXHWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 539.52, ALogP -0.82, HBA 13, HBD 2, PSA 208.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: FBBVGKUOXFKGAI-CXTNEJHOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 413.41, ALogP -2.53, HBA 10, HBD 5, PSA 189.89, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
InChIKey: VUXRRCDVCVRCFC-ZRNYENFQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 540.51, ALogP -0.39, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): Cn1cncc1CN1CC(N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: FQLPAFFYSWNCAX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 605.77, ALogP 3.96, HBA 9, HBD 0, PSA 124.66, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: OZAWJTGBWLTNPL-MQYQWHSLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 414.4, ALogP -2.11, HBA 11, HBD 4, PSA 187.09, QED 0.39
Compound (SMILES): Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: SJOPIYABUQAMST-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 501.62, ALogP 2.81, HBA 8, HBD 0, PSA 100.05, QED 0.37
Compound (SMILES): COc1cc(C)c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: UIFGNUAKYFTKEG-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 246.31, ALogP 2.16, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): CCC(=O)NCCc1c[nH]c2c(C)cc(OC)cc12
InChIKey: NNMIRFWFPXYTHO-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 260.34, ALogP 2.55, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): CCCC(=O)NCCc1c[nH]c2c(C)cc(OC)cc12
InChIKey: KNBHYERXCSUCDJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 274.36, ALogP 2.94, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): COc1cc(C)c2c(c1)c(CCNC(C)=O)cn2C
InChIKey: QUPBATMCRZDEBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 260.34, ALogP 2.17, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CCC(=O)NCCc1cn(C)c2c(C)cc(OC)cc12
InChIKey: CEODAXGMKGFRFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 274.36, ALogP 2.56, HBA 3, HBD 1, PSA 43.26, QED 0.91
Compound (SMILES): CCCC(=O)NCCc1cn(C)c2c(C)cc(OC)cc12
InChIKey: RJCPRDDJRCYLDA-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 288.39, ALogP 2.95, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): COc1cc(Br)c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: GSXLEAWLNVCPNP-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 311.18, ALogP 2.62, HBA 2, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): CCC(=O)NCCc1c[nH]c2c(Br)cc(OC)cc12
InChIKey: TVGPVUBYTUTCAE-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 325.21, ALogP 3.01, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CCCC(=O)NCCc1c[nH]c2c(Br)cc(OC)cc12
InChIKey: KCLHMLKWRCORGB-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 339.23, ALogP 3.4, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): COc1cc(Br)c2c(c1)c(CCNC(C)=O)cn2C
InChIKey: HVJNFQNXQLFJHH-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 325.21, ALogP 2.63, HBA 3, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): CCC(=O)NCCc1cn(C)c2c(Br)cc(OC)cc12
InChIKey: ZWJSSEUYUULJSG-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.23, ALogP 3.02, HBA 3, HBD 1, PSA 43.26, QED 0.91
Compound (SMILES): CCCC(=O)NCCc1cn(C)c2c(Br)cc(OC)cc12
InChIKey: YBEOAQXDVQZIRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 353.26, ALogP 3.41, HBA 3, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): COc1cc(-c2ccccc2)c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: ZTVQTJJYIPYWHJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CCC(=O)NCCc1c[nH]c2c(-c3ccccc3)cc(OC)cc12
InChIKey: CVTMNWQZILUNLF-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 322.41, ALogP 3.91, HBA 2, HBD 2, PSA 54.12, QED 0.72
Compound (SMILES): CCCC(=O)NCCc1c[nH]c2c(-c3ccccc3)cc(OC)cc12
InChIKey: FSHZXXWZGMKZSU-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 336.44, ALogP 4.3, HBA 2, HBD 2, PSA 54.12, QED 0.68
Compound (SMILES): COc1cc(-c2ccccc2)c2c(c1)c(CCNC(C)=O)cn2C
InChIKey: SOBHFXJHDYZLFG-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Effect on pigment aggregation in Xenopus laevis melanophores
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.41, ALogP 3.53, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): CCC(=O)NCCc1cn(C)c2c(-c3ccccc3)cc(OC)cc12
InChIKey: VHQWCBJKDZMMTD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): CCCC(=O)NCCc1cn(C)c2c(-c3ccccc3)cc(OC)cc12
InChIKey: XTRBNMRMPVWTCO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.46, ALogP 4.31, HBA 3, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): COCCCN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: MTCBWDAIIYFYNS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.6, ALogP 1.68, HBA 9, HBD 0, PSA 109.28, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC2CCNCC2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: IELPNZUVFRLQRQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 508.65, ALogP 1.65, HBA 9, HBD 1, PSA 112.08, QED 0.52
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc(C(=O)O)cc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: FQPVEMPAVWJDIH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 545.63, ALogP 2.55, HBA 9, HBD 1, PSA 137.35, QED 0.36
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: GRYJAJAKPOELII-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 567.68, ALogP 3.03, HBA 10, HBD 0, PSA 117.87, QED 0.28
Compound (SMILES): c1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: UVYFAHWMIBGHMU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.31, ALogP 3.88, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): O=C(CCl)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: PFIZAOFNTIQTNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.34, ALogP 2.83, HBA 8, HBD 3, PSA 101.8, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: JNAXLMLGCBKAHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.9, ALogP 2.61, HBA 8, HBD 3, PSA 101.8, QED 0.56
Compound (SMILES): O=C(Nc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1)c1ccccc1
InChIKey: IRKYBMOSIOKMFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 470.97, ALogP 3.9, HBA 8, HBD 3, PSA 101.8, QED 0.37
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: VXYUPNCIMSOMFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.92, ALogP 2.54, HBA 9, HBD 4, PSA 122.03, QED 0.4
Compound (SMILES): O=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: BSLQOWQMMZAVQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 898.69, ALogP 6.24, HBA 16, HBD 4, PSA 203.6, QED 0.05
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: CWLMDLJQXOAVGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 829.8, ALogP 5.8, HBA 16, HBD 4, PSA 203.6, QED 0.08
Compound (SMILES): O=C(Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)c5ccccc5)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1)c1ccccc1
InChIKey: DHQGAPUQPLGEAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 953.95, ALogP 8.39, HBA 16, HBD 4, PSA 203.6, QED 0.05
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NCCC(=O)O)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: GIONWDQPQBWBDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 889.86, ALogP 5.65, HBA 18, HBD 6, PSA 244.06, QED 0.04
Compound (SMILES): Cn1cncc1CN1CC(N(CC2CCN(C(=O)CC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: OEAYYCBXEABVGK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 603.79, ALogP 3.98, HBA 8, HBD 0, PSA 115.43, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
InChIKey: XRDQKSAFYWAWJI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 575.74, ALogP 3.35, HBA 8, HBD 0, PSA 115.43, QED 0.38
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MNIRNNIUJSQGGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 482.38, ALogP 3.16, HBA 9, HBD 2, PSA 125.59, QED 0.37
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: GRMBHDGZBLMPSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.93, ALogP 2.94, HBA 9, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MOFKVWKHBJPHSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 510, ALogP 4.23, HBA 9, HBD 2, PSA 125.59, QED 0.34
Compound (SMILES): N#CCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: XXOSKHOFQSTKGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.96, ALogP 2.86, HBA 10, HBD 3, PSA 145.82, QED 0.37
Compound (SMILES): Cn1cncc1CN1CC(N(CC2CCN(C(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: JNXBREYWTYTYFQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 609.76, ALogP 3.86, HBA 8, HBD 0, PSA 115.43, QED 0.3
Compound (SMILES): COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
InChIKey: BRIVIXLMMUIBJY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 563.68, ALogP 2.79, HBA 9, HBD 0, PSA 124.66, QED 0.43
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: FMRIUIOLOAMIMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 515.4, ALogP 2.81, HBA 10, HBD 2, PSA 128.1, QED 0.25
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: LVXRFLQOPGSERY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 480.96, ALogP 2.59, HBA 10, HBD 2, PSA 128.1, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
InChIKey: OAERLEDUYZOGEV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 577.71, ALogP 3.18, HBA 9, HBD 0, PSA 124.66, QED 0.4
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: AGGOMTQTYXFXQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 543.03, ALogP 3.88, HBA 10, HBD 2, PSA 128.1, QED 0.24
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: PEIFTZAJJRCFLD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 510.99, ALogP 2.51, HBA 11, HBD 3, PSA 148.33, QED 0.26
Compound (SMILES): CC(C)COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
InChIKey: KMDYZZOYCZPGES-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 605.77, ALogP 3.81, HBA 9, HBD 0, PSA 124.66, QED 0.36
Compound (SMILES): Clc1ccc2[nH]c(COc3ccccc3)nc2c1
InChIKey: ZZLSURCVZHTTQF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 258.71, ALogP 3.8, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: KEUUTBKQXWXFLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 515.41, ALogP 1.62, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: QIYYNXDEQKBHEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.96, ALogP 1.4, HBA 10, HBD 4, PSA 156.92, QED 0.16
Compound (SMILES): c1ccc(Cc2nc3ccccc3o2)cc1
InChIKey: QHCPEVCCVPNQHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.25, ALogP 3.42, HBA 2, HBD 0, PSA 26.03, QED 0.65
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: DBKUHLGRJZFKQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.03, ALogP 2.7, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: QYCAOWUXVAQWNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 510.99, ALogP 1.33, HBA 11, HBD 5, PSA 177.15, QED 0.11
Compound (SMILES): c1ccc(SCc2nc3ccccc3[nH]2)cc1
InChIKey: MAXQKPNEYWTEHI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.33, ALogP 3.86, HBA 2, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MYEGSPDGKBBLMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 557.45, ALogP 1.8, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: PZWYXIHQJSJBBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 523, ALogP 1.58, HBA 10, HBD 4, PSA 160, QED 0.26
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: OYRGDRUYBZTRNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 585.07, ALogP 2.87, HBA 10, HBD 4, PSA 160, QED 0.17
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: NZWSUOOSFJXEEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 553.03, ALogP 1.51, HBA 11, HBD 5, PSA 180.23, QED 0.17
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1
InChIKey: HJQYXADEUQKZTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 619.52, ALogP 3.09, HBA 10, HBD 4, PSA 160, QED 0.12
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: IPVQXNIQUBCWRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 585.07, ALogP 2.87, HBA 10, HBD 4, PSA 160, QED 0.17
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1
InChIKey: OPSMLSVVHFWNNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 647.14, ALogP 4.17, HBA 10, HBD 4, PSA 160, QED 0.13
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: VTYYVCJXEXLKJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 615.1, ALogP 2.8, HBA 11, HBD 5, PSA 180.23, QED 0.12
Compound (SMILES): O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: DYJRMFLPJIIEQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 591.89, ALogP 2.02, HBA 10, HBD 4, PSA 160, QED 0.16
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: BHAXWZYPXSKKNS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 557.45, ALogP 1.8, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: NWPUNMUDGDUHRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 619.52, ALogP 3.09, HBA 10, HBD 4, PSA 160, QED 0.12
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: FMLXCYYFKJXEAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 587.47, ALogP 1.73, HBA 11, HBD 5, PSA 180.23, QED 0.12
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIKey: CNNQBAXDFGTALM-KKMKTNMSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 603.52, ALogP 3.78, HBA 10, HBD 3, PSA 143.26, QED 0.1
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: SLKSRHOPMDATBX-RPPGKUMJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.07, ALogP 3.56, HBA 10, HBD 3, PSA 143.26, QED 0.15
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIKey: CGBSYSRPJXLGPT-WCMJOSRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 631.14, ALogP 4.86, HBA 10, HBD 3, PSA 143.26, QED 0.11
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: LAKIWNNGQWULBU-XODNFHPESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.1, ALogP 3.49, HBA 11, HBD 4, PSA 163.49, QED 0.1
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: HWBRLFXYEXTRMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 571.5, ALogP 2.43, HBA 13, HBD 4, PSA 158.53, QED 0.1
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: LAWOCVKXFRMRAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 537.06, ALogP 2.21, HBA 13, HBD 4, PSA 158.53, QED 0.15