lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2C
InChIKey: HNVGNUVAMRLMSG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2[nH]c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)C)cc2c1
InChIKey: VROUPXPMTUMZBT-IBGZPJMESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 365.43, ALogP 2.61, HBA 3, HBD 2, PSA 74.43, QED 0.71
Compound (SMILES): CCCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: IWSDOYGCCUCLPE-MVWJERBFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.35, ALogP -0.56, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(N4CCOCC4)cc3)cccc2n1
InChIKey: CZLWCJRHDBTCGQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.45, ALogP 2.78, HBA 7, HBD 2, PSA 90.29, QED 0.75
Compound (SMILES): O=C(c1nc2c(s1)CNCC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: NHCVBSOYAMJMIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.01, ALogP 2.74, HBA 6, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1
InChIKey: AAYCSPVJCQPYHO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.04, ALogP 3.08, HBA 6, HBD 0, PSA 73.82, QED 0.56
Compound (SMILES): COc1ccc(/C(=C/CCCCC(=O)O)c2cccnc2)cc1
InChIKey: CPYDZWBORROESU-WSVATBPTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 311.38, ALogP 4.17, HBA 3, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): Cc1ccc(/C(=C/CCCCC(=O)O)c2cccnc2)cc1
InChIKey: DDOUKHFCBYTKMW-WSVATBPTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 295.38, ALogP 4.47, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3Cl)C2)cc1
InChIKey: IHJXPUJVCXRXDC-IBGZPJMESA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.92, ALogP 3.46, HBA 5, HBD 1, PSA 73.95, QED 0.66
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XLTZUHSDEFHPPZ-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 523.57, ALogP 1.89, HBA 6, HBD 6, PSA 205.53, QED 0.17
Compound (SMILES): COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: SLUKQUGVTITNSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 236.35, ALogP 4, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: MTDDYSJXHOPPHN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 511.84, ALogP 8.64, HBA 4, HBD 1, PSA 63.24, QED 0.19
Compound (SMILES): CCS(=O)(=O)CCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YZNOHLUUTQUXPR-RPWUZVMVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.69, ALogP 2.18, HBA 7, HBD 3, PSA 147.74, QED 0.28
Compound (SMILES): CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: IAHIIWRFLSEBCC-ZDUSSCGKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine erythrocyte calpain 1.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.47, ALogP 1.96, HBA 4, HBD 3, PSA 96.53, QED 0.56
Compound (SMILES): CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YYVPOIBILWMYMW-KRWDZBQOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity on human calpain 1 from erythrocytes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.49, ALogP 2.36, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: SXHXNOCFMYAFMH-FMQZQXMHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 360.25, ALogP 4.92, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): COc1ccc(C2=C(OC(=O)c3cc(OC)c(OC)c(OC)c3)c3cccn3-c3cc(C(F)(F)F)ccc3S2)cc1
InChIKey: KMJOFLMNVQIMCP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 583.58, ALogP 7.32, HBA 8, HBD 0, PSA 68.15, QED 0.21
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(N)=O)sc2C1
InChIKey: OVHHNKPYYVQCLN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 534.06, ALogP 1.94, HBA 7, HBD 1, PSA 116.91, QED 0.55
Compound (SMILES): COC1C[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)C(=O)NCCCCCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIKey: IGXJLPNIFVQHJD-UCBGAZFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 599.73, ALogP -0.09, HBA 7, HBD 5, PSA 198.31, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCNC(=O)C1=O
InChIKey: DJSUIUCALYJEJI-UODIDJSMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 611.79, ALogP 1.66, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: GCPJCLJGTVTGRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against Candida albicans Dihydrofolate Reductase (DHFR)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 269.35, ALogP 3.11, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): COc1ccc(C2=C(OC(=O)c3cc(OC)c(OC)c(OC)c3)c3cccn3-c3cc(Cl)ccc3S2)cc1
InChIKey: QRNPDUGYKLKNTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 550.03, ALogP 6.95, HBA 8, HBD 0, PSA 68.15, QED 0.23
Compound (SMILES): NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OBZJZDHRXBKKTJ-JTFADIMSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of beta-adrenergic receptor kinase
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): CN(CCc1ccccc1)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: CUULXWVGBFRPFD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.79, ALogP 3.38, HBA 4, HBD 0, PSA 38.38, QED 0.72
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)CC(C)C(=O)NO)cc2)cc(OC)c1OC
InChIKey: LUOBAMXDTNOZAD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 2.42, HBA 8, HBD 2, PSA 120.39, QED 0.46
Compound (SMILES): COc1cc(Oc2ccc(SCC(C)C(=O)NO)cc2)cc(OC)c1OC
InChIKey: TZTMRGAOGRZNKP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 3.74, HBA 7, HBD 2, PSA 86.25, QED 0.38
Compound (SMILES): OC(CNCCOc1ccc(-n2ccnc2)cc1)COc1ccccc1
InChIKey: XMLOXOFMPHIHFN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta2-receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.42, ALogP 2.28, HBA 6, HBD 2, PSA 68.54, QED 0.55
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCN(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: DYYJCAJRBQEMSD-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 452.52, ALogP 1.45, HBA 6, HBD 3, PSA 127.76, QED 0.53
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(F)c(N2CCOCC2)c1
InChIKey: GJTBBHPPJLHWKQ-ULYATVDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 15 minutes
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1Br
InChIKey: CDSKYZNOPRUMAE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.3, ALogP 3.8, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COC(=O)[C@@H](CCC(=O)N(C)C)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
InChIKey: WRWZDARNHNBMDM-CMBIZLRMSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration required against protein phosphatase 2A using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.71, ALogP 3.05, HBA 6, HBD 2, PSA 114.04, QED 0.26
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CN(C)CC(c1ccccc1Cl)C1(O)CCCCC1
InChIKey: OVSAXOVRTVDPOU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-XLIONFOSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): CC(C)C[C@H](CC[S+]([O-])c1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: HBIOASKCQSACJZ-SIPOYVIUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity using cysteine protease, Cathepsin B with Cbz-Phe-Arg-AMC as substrate.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.6, ALogP 4.73, HBA 3, HBD 1, PSA 69.23, QED 0.43
Compound (SMILES): CC(C)C[C@@H](CCS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: ZIHDCWGBLPZTRG-YADHBBJMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity using cysteine protease, Cathepsin B with Cbz-Phe-Arg-AMC as substrate.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.6, ALogP 4.4, HBA 4, HBD 1, PSA 80.31, QED 0.54
Compound (SMILES): C=C1CCC(C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1
InChIKey: GZISYEQJJGPWOA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 494.61, ALogP 4.86, HBA 6, HBD 1, PSA 96.8, QED 0.2
Compound (SMILES): NC(=O)C1=C(c2ccccc2)c2ccccc2C1=O
InChIKey: NFMADGYJLRYPSL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  59490 nM (pChEMBL 4.22599983215332)
Descriptors: MW 249.27, ALogP 2.17, HBA 2, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): CC(C)C[C@H](CCSc1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: WUCMINQNTKBQNK-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity using cysteine protease, Cathepsin B with Cbz-Phe-Arg-AMC as substrate.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.6, ALogP 5.71, HBA 3, HBD 1, PSA 46.17, QED 0.39
Compound (SMILES): Nc1ccc2ncccc2c1
InChIKey: RJSRSRITMWVIQT-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 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
InChIKey: OOOXXPKYELPWCH-YTCPBCGMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Effective concentration necessary to inhibit 50% HIV-induced cell death.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 618.78, ALogP 3.15, HBA 6, HBD 5, PSA 166.75, QED 0.19
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1[C@@H]1CN2CC[C@H]1C2
InChIKey: WEDQUQGOGGNBGS-LSDHHAIUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 327.48, ALogP 3.1, HBA 5, HBD 0, PSA 29.02, QED 0.64
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1[C@@H]1CN2CCC[C@H]1C2
InChIKey: HCABSDMEPTYQBN-JKSUJKDBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.51, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): Nc1cccc2cccnc12
InChIKey: WREVVZMUNPAPOV-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CCC[C@H]1C2
InChIKey: LQHGTGMQNZDTCG-JKSUJKDBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.44, ALogP 2.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@H]1CN2CCC[C@H]1C2
InChIKey: LQHGTGMQNZDTCG-HOTGVXAUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.44, ALogP 2.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): O=C1Cc2c([nH]c3c(Br)cccc23)-c2ccccc2N1
InChIKey: YKGKBQYSHBGZQB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc2)cc(OC)c1OC
InChIKey: DCDJWNFOPNVBIM-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 512.61, ALogP 2.89, HBA 9, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)ccc2OC)C(=O)N1
InChIKey: LBQUSUPCYKIDFL-DSITVLBTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 541.65, ALogP 2.8, HBA 7, HBD 4, PSA 135.22, QED 0.3
Compound (SMILES): CCOc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: HFKQCTSECBMUHK-ZNZIZOMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 525.65, ALogP 3.18, HBA 6, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): CCCS(=O)(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1
InChIKey: QBBCJCXKSNFWBV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory concentration against serine protease chymase was determined
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444, ALogP 4.85, HBA 5, HBD 1, PSA 80.31, QED 0.59
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1C1CN2CCC1CC2
InChIKey: SNSMIIQEKVYNOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 325.44, ALogP 2.78, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C(#Cc1ccccc1)CSc1nsnc1[C@H]1CN2CCC[C@H]1C2
InChIKey: HCABSDMEPTYQBN-HOTGVXAUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.51, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): O=C(O)CCSC1=CC(=O)c2ccccc2C1=O
InChIKey: FSELXDDMIGSPLC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccco4)CC3)[C@@H]1CO2
InChIKey: SYULCMQGHBLEEJ-GOANZFJNSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.54, ALogP 3.13, HBA 8, HBD 0, PSA 68.9, QED 0.64
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGKCPYKOIYENCQ-DVHMWJAFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.5, ALogP 3.48, HBA 7, HBD 3, PSA 92.43, QED 0.61
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: NMAKKNGSMZZSBP-SGNDLWITSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 516.04, ALogP 3.44, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(Br)c2-c2ccc(F)cc2)cc1
InChIKey: FJVLFULBBXMDBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 expressed in Baculovirus infected sf9 cells using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)c(OC)c(OC)c2)C(=O)N1
InChIKey: XSFCSVRJCFLQJI-SGNDLWITSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 571.67, ALogP 2.81, HBA 8, HBD 4, PSA 144.45, QED 0.27
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(OC)c(OC)c2)C(=O)N1
InChIKey: WFARRRAQEGQWNJ-SGNDLWITSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 541.65, ALogP 2.8, HBA 7, HBD 4, PSA 135.22, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCSCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KQXZHGMAVQYCLA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 512.65, ALogP 4.57, HBA 7, HBD 1, PSA 96.8, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1
InChIKey: IXAIGCQWYVKFMN-SGNDLWITSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 617.59, ALogP 4.82, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: IDKUTWZTCGVYET-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 540.64, ALogP 4.05, HBA 8, HBD 1, PSA 115.26, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: HAKDXLDJTCFTIE-HFTWOUSFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 511.6, ALogP 4.13, HBA 8, HBD 2, PSA 129.39, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: PJJUVVQHQLAPRY-LWCGHFMUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter using [3H]nisoxetine as radioligand was determined
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 491.58, ALogP 5.71, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: XOAKRYSSJJAKLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.31, ALogP 3.34, HBA 2, HBD 2, PSA 54.12, QED 0.72
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: ODPDWLUYVWCNHO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.71, ALogP 4.79, HBA 7, HBD 1, PSA 100.04, QED 0.16
Compound (SMILES): COC(=O)C1=C(c2ccccc2)c2ccccc2C1=O
InChIKey: FXQIHDKTUNWVRH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.28, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: YFYQFPIGOKJLFD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 510.61, ALogP 4.26, HBA 7, HBD 1, PSA 113.87, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KBRVEWFSDCONMH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.67, ALogP 4.44, HBA 8, HBD 1, PSA 115.26, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QBIHWFSRXVWUDN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 496.59, ALogP 3.87, HBA 7, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
InChIKey: RDLNLWFRLNSNIR-CVTZZJHUSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.64, ALogP 3.69, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): C/C(=C\C(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: QJGKRECKVHPZFV-GQCTYLIASA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 259.09, ALogP 3.21, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc(F)c(F)c1
InChIKey: VXEIUAVCQAVVOW-ONEGZZNKSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 212.15, ALogP 1.79, HBA 2, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): CC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: LFVIGPLSBDXHSL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 261.1, ALogP 3.29, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BVQJLICESKJIJB-IADYIPOJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 525.63, ALogP 4.52, HBA 8, HBD 2, PSA 129.39, QED 0.17
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: VDOSRWCTGZRCFD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 508.6, ALogP 4.18, HBA 7, HBD 1, PSA 113.87, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4cccs4)CC3)[C@@H]1CO2
InChIKey: JBOWHEDUACRXHK-KJMIXQDXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity to human alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)NCc1ccncc1
InChIKey: WTDJHUWWBPOBQV-HNNXBMFYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its activity against human leukocyte elastase(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 295.34, ALogP 2.13, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CN(C)CCNc1ccnc2cc(Cl)ccc12
InChIKey: YFSUTRPECZEFJM-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 249.75, ALogP 2.86, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): CCN(CC)CCNc1ccnc2cc(Cl)ccc12
InChIKey: OJGAAQMNLKYWSQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.8, ALogP 3.64, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): NCCNc1ccnc2cc(Cl)ccc12
InChIKey: XBDASFGJHWAFFE-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Binding affinity to His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by NMR analysis
Measurement: Kd = 446000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 221.69, ALogP 2.26, HBA 3, HBD 2, PSA 50.94, QED 0.84
Compound (SMILES): COCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LFBQUZAMAXVHFV-GOTSBHOMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.57, ALogP 3.66, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: CDDCBQKBUFNWAE-NTBLAEGASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 523.61, ALogP 4.44, HBA 8, HBD 2, PSA 129.39, QED 0.14
Compound (SMILES): CN(C)CC(c1ccc(Br)cc1)C1(O)CCCCC1
InChIKey: JTDRMEWIAHOIGB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.28, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C=O
InChIKey: BLIZSWJUMPREPD-WUJWULDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 289.34, ALogP 1.3, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: XIZWELOARFUPLO-ONEGZZNKSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KYN 3-OHase.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 245.06, ALogP 2.82, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CCC(C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: LXJSHWJYJOFWTE-ZONZVIQZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.56, ALogP 1.97, HBA 5, HBD 4, PSA 121.52, QED 0.4
Compound (SMILES): COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: SMNQMEVQCDUWFV-CEUYOYMZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.75, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.11
Compound (SMILES): O=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(Br)cc(Br)c2)C(=O)N1
InChIKey: IGKZHEJCICMYIH-ULNSLHSMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 686.44, ALogP 6.45, HBA 5, HBD 3, PSA 104.73, QED 0.15
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: NUWGCPAPIJNAPL-AYQJTBPPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 588.7, ALogP 4.94, HBA 7, HBD 3, PSA 123.19, QED 0.18
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cccnc3)cc2)[C@H]1C(=O)NO
InChIKey: YTRMRJDVKQXSIU-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): CN(C)CC(c1ccccc1)C1(O)CCCCC1
InChIKey: QOVGVRHIJYHFST-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 247.38, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(=O)OC[n+]1cccc([C@H]2SCc3c(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)ccn32)c1.[Cl-]
InChIKey: NKIONDJYXPXFFL-JSSVAETHSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: The compound was evaluated for its binding affinity against PAF receptor in human platelet
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 583.67, ALogP 5.61, HBA 7, HBD 0, PSA 77.42, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 244.2, ALogP -2.85, HBA 7, HBD 4, PSA 124.78, QED 0.44
Compound (SMILES): CCNC(=O)C(=O)C(CC(C)C)NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCC#N)C1CCCC1
InChIKey: HBHOMGKZARQYBC-UHFFFAOYSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Compound was tested for inhibition of chymotrypsin-like protease of proteasome from postmortem human liver and brain
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 634.82, ALogP 3.03, HBA 8, HBD 5, PSA 221.71, QED 0.03
Compound (SMILES): CN(C)CC(c1ccc(Br)cc1)C1(O)CCC1
InChIKey: DSKVMMITWNJLQU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.22, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in rat brain
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1C[C@H](C(=O)O)C[C@H]1C(=O)O
InChIKey: MRISQXIQFOEPLQ-MCHVOXOFSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.62, ALogP 2.91, HBA 5, HBD 3, PSA 133.24, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: DEBMANAPOANQRD-RWSKJCERSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Effective concentration necessary to inhibit 50% HIV-induced cell death.
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 638.77, ALogP 3.31, HBA 6, HBD 5, PSA 166.75, QED 0.15
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC
InChIKey: HKZHDTJNCBXYPY-ULNSLHSMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.73, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.17
Compound (SMILES): Cc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: GIGQELYOVAVUIF-NGDRWEMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 542.68, ALogP 5.23, HBA 5, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cccc3ccccc23)C(=O)N1
InChIKey: KAJAADJOOYZIPJ-PKTNWEFCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 531.65, ALogP 3.94, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HBZMEXZNONCBEI-LWCGHFMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake was determined
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.59, ALogP 5.29, HBA 5, HBD 1, PSA 64.79, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: AYWKRESAZCSENH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.73, ALogP 4.87, HBA 7, HBD 1, PSA 100.04, QED 0.19
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: JAQRBHPLECRUHQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(C)cc2)[nH]c2ccc(C)cc12
InChIKey: BQTZSYWEYWBRNP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.52, ALogP 5.64, HBA 1, HBD 1, PSA 36.1, QED 0.58
Compound (SMILES): CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3NC12
InChIKey: AGMUUBYEBVEYGU-WHCXFUJUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 1745.5 nM (pChEMBL 5.760000228881836)
Descriptors: MW 323.4, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIKey: KYYIDSXMWOZKMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)C12
InChIKey: UUQLGETXWSEMFB-JKGBFCRXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 413.52, ALogP 5.24, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: XLFWHXZCZSUEDV-OXOOOYADSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake in rat brain was determined
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 342.27, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOc1nsnc1C1=CCCN(C)C1
InChIKey: FVFYCQYZPZLAQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 225.32, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CN(C)CC(c1ccc(Cl)cc1)C1(O)CCCCC1
InChIKey: HQVQWOHDTVRIMI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: OPDPMFSQSBDMAI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 261.41, ALogP 3.34, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN(C)CC(c1ccc(C(F)(F)F)cc1)C1(O)CCCCCC1
InChIKey: DIJHWDLCXYFXRM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.41, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C=O)C12
InChIKey: RNBMJTUDVDLVNT-IJHRGXPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 351.41, ALogP 3.19, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCCN(CCC)C(=O)C(C)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: CQTJTDLYQNYNQU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.94, ALogP 6.24, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(Br)ccc2N1
InChIKey: CZOVMHCLKVCOEM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.18, ALogP 5.11, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): CCCCCCN(CCCCCC)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: XCQPSLZWMGPTBR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.63, ALogP 7.98, HBA 1, HBD 1, PSA 19.03, QED 0.26
Compound (SMILES): NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: OBZJZDHRXBKKTJ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42