lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: OGIFZSUIVPCFBC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.49, ALogP 4.06, HBA 6, HBD 3, PSA 127.31, QED 0.35
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5cncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: LNPOXTZTOXVGTM-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.49, ALogP 5.53, HBA 7, HBD 1, PSA 90.52, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccno1
InChIKey: UUHVRJUKMHUDDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 257.08, ALogP 3.23, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(S(=O)(=O)O)o2)cc1
InChIKey: DQGZMLNXTMMONM-OQLLNIDSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 358.4, ALogP 0.84, HBA 6, HBD 2, PSA 140.03, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1
InChIKey: RWENIGNIQPVFGL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29907 nM (pChEMBL 4.52400016784668)
Descriptors: MW 477.55, ALogP 3.11, HBA 8, HBD 2, PSA 107.37, QED 0.3
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): O=C(O)c1cccc(CNCc2ccccc2)c1
InChIKey: GBUZVDXRKNCHEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 2.67, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2ccc[nH]2)cc1Br
InChIKey: GBYFCAGWTKHNJS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.31, ALogP 3.08, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2ccc[nH]2)cc1Br
InChIKey: KEIQOYLTHANCMC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.29, ALogP 2.69, HBA 3, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1ccc[nH]1
InChIKey: LBPXCFXJMFFPKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 422.32, ALogP 2.46, HBA 4, HBD 2, PSA 66.59, QED 0.69
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCc1ccc(I)cc1
InChIKey: FXIFIPWAIHGCFX-NJNVJITKSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 473.44, ALogP 4.97, HBA 3, HBD 3, PSA 66.48, QED 0.19
Compound (SMILES): Cl.O=c1n(C[C@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-ZCDMFCAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cccn2C)cc1Br
InChIKey: QITHZBODGRJJHI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.34, ALogP 3.09, HBA 4, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): O=[N+]([O-])O[C@H]1CC/C=C\CC[C@@H]1O
InChIKey: REBYIDFAUZAPBV-BNPBDYDZSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 187.19, ALogP 1.05, HBA 4, HBD 1, PSA 72.6, QED 0.4
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)C2
InChIKey: POGMNGBOVVGHGD-RBBKRZOGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 470.6, ALogP 1.86, HBA 6, HBD 3, PSA 103.67, QED 0.47
Compound (SMILES): Cc1cc(-c2ncc(C)n2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: BZPSIAUYWXREOW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.31, ALogP 5.53, HBA 5, HBD 0, PSA 52.83, QED 0.44
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3cccn3C)cc2Br)C1
InChIKey: KQZMWZKPXWBEHF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 434.38, ALogP 3.48, HBA 4, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: KZUVKKKAWIAJFL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.28, ALogP 5.22, HBA 5, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): Cc1cc(-c2cn[nH]c2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: SWPWUPDWFUJOSS-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.28, ALogP 5.52, HBA 4, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: MMWVEAWQNYFYOU-IRLDBZIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 331.46, ALogP 4.14, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: TWIZVLLSPWGXFD-IRLDBZIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 331.46, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CCCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: AVRQZFFARCUFNZ-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.49, ALogP 4.54, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2ccc(Br)o2)cc1Br
InChIKey: DLTUZZBCTUXBNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 474.19, ALogP 4.11, HBA 4, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1ccc(Br)o1
InChIKey: FPZAHLITGCYAKP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 502.2, ALogP 3.49, HBA 5, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCc2cn(CCOCCOCCOCCOCCNC(=O)COc3ccc(-c4c5nc(c(-c6ccc(OCC(=O)NCCOCCOCCOCCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@H](O)CO)nn7)cc6)c6ccc([nH]6)c(-c6ccc(OCC(=O)NCCOCCOCCOCCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@@H](O)CO)nn7)cc6)c6nc(c(-c7ccc(OCC(=O)NCCOCCOCCOCCOCCn8cc(CNC(=O)O[C@@H]([C@@H]9OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]9NC(C)=O)[C@H](O)CO)nn8)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: OHQSOYWBSNIREF-IZLVFUDSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/Vietnam/1194/2004 H5N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 3541.62
Compound (SMILES): Cc1cc(-c2nccs2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: ZTDVUXHFASSXCX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.31, ALogP 5.95, HBA 5, HBD 0, PSA 47.9, QED 0.42
Compound (SMILES): Cc1cc(-c2scnc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: VJTPNHKRGZLNMU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.33, ALogP 6.26, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3ccc(Br)o3)cc2Br)C1
InChIKey: GALIMZYQAGRPHT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 500.23, ALogP 4.5, HBA 4, HBD 1, PSA 54.71, QED 0.61
Compound (SMILES): CC1CCCN1CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIKey: VLJYRARAGISBAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 516.3, ALogP 5.11, HBA 4, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): COc1cccc(Cn2c(Nc3ccc(S(N)(=O)=O)cc3)nc3cc(C(N)=O)ccc32)c1OC
InChIKey: RPCHBCSSYSNRNY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.53, ALogP 2.59, HBA 8, HBD 3, PSA 151.56, QED 0.35
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(Br)ccc4c3)[C@H]2C1
InChIKey: FJTFXYXTBVCQSP-PBHICJAKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 331.26, ALogP 3.74, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C[C@@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)c(Cl)c2)nn1
InChIKey: NNDZRDCPXPHYAW-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.82, ALogP 4.48, HBA 6, HBD 0, PSA 76.62, QED 0.53
Compound (SMILES): CC(Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: SVKHERCOWKMPQO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.81, ALogP 3.85, HBA 5, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: FGDKSWTXAWITSZ-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.89, ALogP 4.66, HBA 4, HBD 2, PSA 79.53, QED 0.62
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C1CCCCC1
InChIKey: YCXPLDJNCNAIOP-JOCHJYFZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 487.96, ALogP 5.21, HBA 5, HBD 2, PSA 88.76, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: HZTQDRLCDGHQSA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 436.53, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WVAIZSKMOMDPIT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.42, ALogP 2.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: KJDPTHLLJDQIMT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 398.51, ALogP 2.81, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): NCc1ccc(-c2cccs2)cc1
InChIKey: YKNLMMDEWQZCLJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 106000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Fc1ccc2[nH]ccc2c1
InChIKey: ODFFPRGJZRXNHZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): O=C(c1ccc(OC[C@H]2CCCN2)cc1)c1ccc(-c2ccsc2)cc1
InChIKey: VUWFJUJWAWMRQN-HXUWFJFHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.48, ALogP 4.78, HBA 4, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: HHNBSZFQIIWTAP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human recombinant IMPDH1 expressed in Escherichia coli guaB assessed as NADH production by fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.74, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: OOLFOTWKIOTGJB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 325.8, ALogP 4.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cccc(N3CCCC3)c2)o1
InChIKey: OIZAATYLDAIHIC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.39, ALogP 3.17, HBA 6, HBD 2, PSA 97.28, QED 0.7
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2c(Cl)cccc2Cl)o1
InChIKey: MXXIVSMCXVWMGM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 363.2, ALogP 3.56, HBA 5, HBD 2, PSA 94.04, QED 0.69
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: ZZHLJJZYXUQIBQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.53, ALogP 1.83, HBA 8, HBD 2, PSA 91.21, QED 0.65
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2nnc(-c3ccccc3N)o2)c1
InChIKey: ANWCCOIQPJIQLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.37, ALogP 2.27, HBA 7, HBD 2, PSA 112.5, QED 0.65
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cc(-c3cccs3)[nH]n2)o1
InChIKey: LEPMBCXBWPDXHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.38, ALogP 3.02, HBA 7, HBD 3, PSA 122.72, QED 0.49
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1
InChIKey: OJNDEISFGYRCEU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.84, ALogP 3.74, HBA 8, HBD 2, PSA 119.82, QED 0.5
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCOCC4)c3)nc1-2
InChIKey: NJEGTXWDENZTOP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.54, ALogP 2.65, HBA 8, HBD 2, PSA 97.2, QED 0.63
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc1-2
InChIKey: DIGPJWWRUONFBO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 475.6, ALogP 3.29, HBA 8, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCOCC4)c3)nc1-2
InChIKey: UFDJSBYUXKDYQJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.57, ALogP 2.65, HBA 8, HBD 2, PSA 97.2, QED 0.6
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N(C)C)c3)nc1-2
InChIKey: AMVGGNXTABOYMX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.51, ALogP 2.88, HBA 7, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN(C)C)cc3)nc1-2
InChIKey: JUTKIHOLXQFFON-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.53, ALogP 2.88, HBA 7, HBD 2, PSA 87.97, QED 0.66
Compound (SMILES): Cn1nccc1NC(=O)c1nnc(-c2ccccc2N)o1
InChIKey: GWHXCRNODDCFCX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.28, ALogP 1.3, HBA 7, HBD 2, PSA 111.86, QED 0.7
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of p50 after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.45, ALogP 5.06, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): CCC(C)CCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1
InChIKey: FNBHFCGOEQQWTA-OQYACCBASA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of methionine aminopeptidase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 612.85, ALogP 3.89, HBA 8, HBD 4, PSA 145.63, QED 0.09
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCC2)c1OC
InChIKey: WKCUTOHVUOVBOV-VAWYXSNFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat DHFR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.61, ALogP 4.37, HBA 8, HBD 2, PSA 128.95, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: HEIFZPPVVBPBQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 512.62, ALogP 3.52, HBA 9, HBD 1, PSA 101.3, QED 0.42
Compound (SMILES): C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@@H]3O
InChIKey: AMOBKAMJSKCUFH-KWQGSUNZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE by spectrophotometry
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 304.47, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)N(C)C)CC4)c3n2)cc1
InChIKey: VGMKYCYGESGMRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.6, ALogP 2.4, HBA 8, HBD 2, PSA 120.75, QED 0.56
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: OOFUPOXPGCUZGZ-HVMNINKTSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.45, ALogP -1.13, HBA 11, HBD 5, PSA 182.63, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H]2CCCN2)[C@@H](O)[C@H]1O
InChIKey: KRSALZDJVWCEKY-NENBDWHOSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 366.45, ALogP -0.49, HBA 10, HBD 4, PSA 131.34, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n[nH]1
InChIKey: INFAZCALLSRXIC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.87, ALogP 3.85, HBA 3, HBD 3, PSA 78.01, QED 0.72
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VONHOFVDOPIQRY-BWZSZYTASA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.57, ALogP 0.64, HBA 11, HBD 5, PSA 168.64, QED 0.24
Compound (SMILES): Nc1nc(NC(=O)c2ccncc2)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: YZIOCHRRGPPQFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.27, ALogP 1.87, HBA 8, HBD 2, PSA 150.07, QED 0.54
Compound (SMILES): Nc1nc(C(=O)NCc2ccc(F)cc2)cc(-c2ccco2)n1
InChIKey: DHGGCNFXSNHTEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: XCILVOURWDGPPK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1
InChIKey: CDDXHEXCVIPIRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: MHUVBEVSTPEVTL-OLFWVHGBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1021.28
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IMSYGYSLWIQMRP-OFRSTLCMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1334.64
Compound (SMILES): Nc1nc(C(=O)NCc2ccncc2)cc(-c2ccco2)n1
InChIKey: OVPOEJWCXDGJTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(F)c(F)c(F)c1
InChIKey: BXSIXLZBTIYFCW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.24, ALogP 2.67, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
InChIKey: LHBBUGLYVFZUTH-GXVHRJHYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 487.73, ALogP 4.75, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): c1ccc(-c2ccccc2OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: ORQNDGDHUCGODU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.46, ALogP 4.87, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COCc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MNNAJXPKIBKJNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 339.36, ALogP 1.79, HBA 7, HBD 2, PSA 116.16, QED 0.7
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(F)c1
InChIKey: DWCHIHLKQCJUJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.25, ALogP 2.03, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): CCc1ccc(OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: QHSQRSCEVZFFIU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 296.41, ALogP 3.76, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CSc1ccc(OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: UPHOWEAWENOKEG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 314.45, ALogP 3.92, HBA 4, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1ccc(Cl)c(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: MNXBENJELVJIHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(F)c1F
InChIKey: XONHUDSWPIVNPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Clc1cc(Cl)c(Cl)c(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: JPUDXOCAZQSFHB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 371.69, ALogP 5.16, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Cc1cccnc1C(Oc1cccc(Cl)c1Cl)C1CCNCC1
InChIKey: ICZPNJDXXLLJEO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1ccnc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)c1
InChIKey: PWCRFPCCCWITCB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1cc2c(c(Cl)n1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: VSCNEMQPXDDNNG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGFR1
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.45
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)cc1Cl
InChIKey: HQZMNBKIMPEIKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BWGKFZUZSRUEHZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 369.47, ALogP 4.44, HBA 2, HBD 2, PSA 51.89, QED 0.56
Compound (SMILES): C[C@@H](c1ccccc1)N1CCc2c([nH]c3ccc(Br)cc23)-c2c(I)ccnc21
InChIKey: RNRDKPJOTVRDIY-AWEZNQCLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 544.23, ALogP 6.72, HBA 2, HBD 1, PSA 31.92, QED 0.28
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(Cl)c(F)cc1F
InChIKey: ZKWAYQPWEGKBDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.68, ALogP 2.83, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])s1)C(=O)c1ccco1
InChIKey: KYNIZFXBIQSOKI-SOFGYWHQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 274.26, ALogP 3.04, HBA 6, HBD 0, PSA 97.14, QED 0.28
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: KXHTUDZDRGHVIU-YFJUGSNPSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 383.43, ALogP -0.83, HBA 10, HBD 5, PSA 169.74, QED 0.38
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: ATASSUCCSWGILA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.56, ALogP 5.04, HBA 4, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCOCC2)cc1
InChIKey: VJZCZCUEZMGVCL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.45, ALogP 3.55, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CO)c3)cc2c2c1ncn2C
InChIKey: HTZGCLACEOMUOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.41, ALogP 1.77, HBA 6, HBD 4, PSA 107.86, QED 0.43
Compound (SMILES): CCCCCCNC(=O)c1ccc(C(=O)CCN(C)C)cc1
InChIKey: BARBHIHQBFLEIN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 304.43, ALogP 3.13, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCCCCS(=O)(=O)Nc1ccc(C(=O)CCN(C)C)cc1
InChIKey: JMSFRMCZMZKUOB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 326.46, ALogP 2.75, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIKey: ANCSLKGKDIAGLN-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 275.44, ALogP 4.33, HBA 2, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)C3COc4ccccc4O3)nc(N)c2cc1OC
InChIKey: NXJYLDGTQWINTD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 509.61, ALogP 3.52, HBA 9, HBD 1, PSA 112.27, QED 0.39
Compound (SMILES): OB(O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OBFLJGFUDKLWLG-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 292.06
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-CNIOWBRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: INLGNWCUKFGRTH-FDCRZUCXSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins by Western blot analysis
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 364.45, ALogP 3.06, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC4CCOC4)c2)CS3)c1
InChIKey: FCIZPPJLBOLIRV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 468.54, ALogP 3.5, HBA 10, HBD 0, PSA 89.22, QED 0.52
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CC=C(c2c[nH]c4ccccc24)CC1)O3
InChIKey: UIMJQPQEOBBSKO-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 411.51, ALogP 4.95, HBA 4, HBD 1, PSA 50.38, QED 0.52
Compound (SMILES): CC(c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: XLMIFHQZWDWQTD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.3, ALogP 5.37, HBA 4, HBD 0, PSA 44.85, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)C1CCc2c(O)cccc2C1
InChIKey: VPRUUPSNGKFQJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 477.67, ALogP 4.63, HBA 5, HBD 1, PSA 47.02, QED 0.54
Compound (SMILES): CNC(=O)C(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: IHKUIHITJQZGIU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.55, ALogP 3.1, HBA 8, HBD 2, PSA 123.69, QED 0.51
Compound (SMILES): CC(C)C[C@@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIKey: NRNKWZJLUHDQSO-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 372.9, ALogP 4.13, HBA 6, HBD 0, PSA 70.63, QED 0.73
Compound (SMILES): CC(C)CC(c1nncn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIKey: BRHIZRZGCPKLJC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.92, ALogP 6.15, HBA 5, HBD 0, PSA 57.74, QED 0.42
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(Cl)c1
InChIKey: STMSRTJNGSQKNC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 311.85, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CC(CN)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: QIUSLJYMNMJMRD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 447.54, ALogP 3.32, HBA 8, HBD 2, PSA 120.61, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1I
InChIKey: AEJPAZYWEGTVRS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.3, ALogP 4.38, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(I)c1
InChIKey: STFCAGFEWNVMMB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.3, ALogP 4.38, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)N[C@H](C)c3ccccc3)c2)c1
InChIKey: KXISFJPUHFUAMS-RXMJOPNQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.67, ALogP 4.96, HBA 5, HBD 4, PSA 99.69, QED 0.18
Compound (SMILES): N=C(NCCc1ccc(Br)cc1)SCCCc1c[nH]cn1
InChIKey: MKMJRTOOXQDCEE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.32, ALogP 3.61, HBA 3, HBD 3, PSA 64.56, QED 0.4