lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: IPYPCQMHTBQKKH-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.57, ALogP 4.3, HBA 5, HBD 4, PSA 90.82, QED 0.25
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccc(OC)cc23)c2ccccc21
InChIKey: XBPGBBGDWSYPCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.51, ALogP 6.53, HBA 3, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(CCC)c3ccccc23)c2ccccc21
InChIKey: MRZUOBIFOHQHRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.56, ALogP 7.48, HBA 2, HBD 0, PSA 22, QED 0.22
Compound (SMILES): CCCCCC(O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O
InChIKey: AZJVIHQWXFKTDB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.54, ALogP 3, HBA 4, HBD 2, PSA 94.91, QED 0.41
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CC(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: HIEIHBZXVDIKKC-VZYDHVRKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 595.7, ALogP 1.84, HBA 7, HBD 5, PSA 182.75, QED 0.16
Compound (SMILES): CCCCc1ccc(C(=O)c2c(C)n(CCC)c3ccccc23)c2ccccc12
InChIKey: NKIYNRUHLLPQDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 383.54, ALogP 7.09, HBA 2, HBD 0, PSA 22, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: BWVXTDRTJMUKCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 2467 nM (pChEMBL 5.610000133514404)
Descriptors: MW 369.53, ALogP 3.78, HBA 3, HBD 1, PSA 74.68, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UETFHNPJUUNGJW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 500.06, ALogP 6.05, HBA 3, HBD 1, PSA 74.68, QED 0.39
Compound (SMILES): CC[N+](C)(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O.[I-]
InChIKey: YXOHPCJRIIBKKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.52, ALogP 4.05, HBA 3, HBD 1, PSA 59.06, QED 0.37
Compound (SMILES): O=C(NCCCO)c1cnc2c3c(cccc13)-c1ccccc1C2=O
InChIKey: BMXUDXXKXQWPNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 332.36, ALogP 2.56, HBA 4, HBD 2, PSA 79.29, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)c1ccc(Br)cc1
InChIKey: QVDYYHWURXSNHW-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 535.48, ALogP 6.12, HBA 4, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: WTJILDPFOVWTGZ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.51, ALogP 3.15, HBA 5, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): Cc1cc(-c2ocnc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: VTDCAFXWESMUOM-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.26, ALogP 5.79, HBA 5, HBD 0, PSA 61.04, QED 0.43
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCCc6ccc(CC)cc6)c(O)c(O)cc5c4O)c(C)cc23)cc1
InChIKey: YZSWLOZYXMVNST-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 728.84, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.06
Compound (SMILES): CC(=O)c1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIKey: NCLNAQYDNSHAQF-CTNGQTDRSA-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 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 320.44, ALogP 3.7, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cnco1
InChIKey: BMDVNVDRQRIMSM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.3, ALogP 2.88, HBA 5, HBD 1, PSA 67.6, QED 0.73
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C(=O)O)C(C)C)c1
InChIKey: GDSCCLCHSVBGDJ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 559.97, ALogP 7.27, HBA 5, HBD 1, PSA 77.76, QED 0.22
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3ccncc3Cl)c2n1
InChIKey: IOAUDDRZVZJSGW-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.84, ALogP 4.57, HBA 5, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Sc3nccs3)c2n1
InChIKey: TUCLMUPXHWRYJT-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.02, ALogP 6.18, HBA 8, HBD 0, PSA 65.72, QED 0.29
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Sc3nccn3C)c2n1
InChIKey: RJDPWRJPBCBSAD-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 476.99, ALogP 5.46, HBA 8, HBD 0, PSA 70.65, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)cc1
InChIKey: HCKNLNORNOIIQO-XLIONFOSSA-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 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 308.43, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C#Cc2ccccc2)nc1
InChIKey: GKYRUZWYDPUSOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human recombinant mGluR5 expressed in BHK cells at by radioligand binding assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 290.37, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIKey: VNROUTRMDOWCIR-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 458.42, ALogP 5.09, HBA 5, HBD 2, PSA 82.17, QED 0.39
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3[S+]([O-])CC(=O)N(C)C)c2n1
InChIKey: AKQIOWLUWYTOHI-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.01, ALogP 3.77, HBA 7, HBD 0, PSA 96.2, QED 0.36
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCC(=O)N(C)C)c2n1
InChIKey: HEEVZLNXQKJFBZ-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.97, ALogP 4.59, HBA 6, HBD 0, PSA 73.14, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: JZXFPEJNLNNQLB-MDZDMXLPSA-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 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 478.48, ALogP 5.61, HBA 6, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: FGKVCWDGKBIRKI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 2.91, HBA 6, HBD 3, PSA 105.31, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: QITTZHVXBHDUGY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 333.42, ALogP 4.56, HBA 5, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Nc1ccc(SC)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: CJDPIIDPHBOQDC-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 471.5, ALogP 6.36, HBA 6, HBD 1, PSA 56.15, QED 0.26
Compound (SMILES): CC(=O)NCc1cncc(Cl)c1COc1cccc2c(-c3ccnn3C)cc(C)nc12
InChIKey: XBFQLOVDDVFHSX-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.92, ALogP 4.21, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccncn3)ncnc21
InChIKey: LCNSRDIBGHOEGN-CSKARUKUSA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.49, ALogP 5.57, HBA 8, HBD 2, PSA 110.51, QED 0.3
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)c(Cl)c3)nc3ccccc23)n[nH]1
InChIKey: DXMLBGPNBMGQFP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): O=C(Nc1cccc(OC(F)F)c1)c1ccccn1
InChIKey: DVMQKRGCWAAYQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  336 nM (pChEMBL 6.473999977111816)
Descriptors: MW 264.23, ALogP 2.94, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: XPLPXCULVJQDJG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.56, ALogP 3.55, HBA 5, HBD 2, PSA 93.73, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: APVGOULPCXDSIS-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 503.5, ALogP 4.82, HBA 6, HBD 2, PSA 101.29, QED 0.38
Compound (SMILES): Cc1cc(-c2ncsc2Cl)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: ROMRTXMEQJYJJZ-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 557, ALogP 6.83, HBA 7, HBD 0, PSA 69.9, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(-c3ccncc3)nc3ccccc23)n[nH]1
InChIKey: LGWDGIALCCNBQU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccn1
InChIKey: LHHAMCVPALNXOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1370 nM (pChEMBL 5.86299991607666)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O
InChIKey: MQUWREMEXPWUNV-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 397.69, ALogP 5.18, HBA 5, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2F)cc1
InChIKey: DJUPOFLPZNEZRV-WOJGMQOQSA-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 306.36, ALogP 2.13, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2F)cc1
InChIKey: RSBCSHUOPBBKNZ-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 308.38, ALogP 1.81, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1cc(Br)c[nH]1
InChIKey: KIBPRQLPIPLNOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 501.22, ALogP 3.22, HBA 4, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): Fc1ccccc1CNCc1ccccc1
InChIKey: PHIOLPRORSUAGJ-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 215.27, ALogP 3.12, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3cc(Br)c[nH]3)cc2Br)C1
InChIKey: JXOWCQWEUUTKGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 499.25, ALogP 4.23, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ccc[nH]1
InChIKey: HDRXYFYYDJUHLJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.32, ALogP 3.22, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2
InChIKey: WICLUVROROXQTO-MFMCTBQISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 596.84, ALogP 4.88, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): CN1CCCC(COc2ccc(CCNC(=O)c3ccc[nH]3)cc2Br)C1
InChIKey: WCPREIGITPAWSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 420.35, ALogP 3.47, HBA 3, HBD 2, PSA 57.36, QED 0.72
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2cccn2C)cc1Br
InChIKey: ONUPHPMAXVNABU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 394.31, ALogP 2.7, HBA 4, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): O=[N+]([O-])OC1CC2c3ccccc3C1C2O
InChIKey: VSCRBMJSUFZPPS-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 221.21, ALogP 1.21, HBA 4, HBD 1, PSA 72.6, QED 0.6
Compound (SMILES): Cc1c(Cc2cccc(OCC(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: MAPNDWGAIMFUJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.31
Compound (SMILES): Cc1cc(-n2ccnc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: GPBBIZUKTNKKJE-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.28, ALogP 5.32, HBA 5, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): CCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: PLBKGGOLUKCRLT-CTNGQTDRSA-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 = 6.61 nM (pChEMBL 8.180000305175781)
Descriptors: MW 317.44, ALogP 3.76, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCOCC2)c(Br)c1)c1cc(Br)cs1
InChIKey: TUHVKPCMNPVYQI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 518.27, ALogP 3.96, HBA 5, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): CC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 747.83, ALogP 5.23, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2C1(c2ccccc2)CC1
InChIKey: CXPSJOTWGOTXOU-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 447.52, ALogP 3.06, HBA 6, HBD 3, PSA 133.1, QED 0.42
Compound (SMILES): CCC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): Cc1cc(-c2cncs2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: BTMKNAFNOUAPOO-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.31, ALogP 5.95, HBA 5, HBD 0, PSA 47.9, QED 0.42
Compound (SMILES): Cc1cc(-c2cscn2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: GEKUROOQGKKPSR-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.31, ALogP 5.95, HBA 5, HBD 0, PSA 47.9, QED 0.42
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccn1
InChIKey: OUHJJJPUPZDCJG-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 422.47, ALogP 1.97, HBA 7, HBD 3, PSA 145.99, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of transient outward potassium current (Ito) current in Chinese Hamster Ovary (CHO) K1 cells expressing human Kv4.3 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.37, ALogP 3.71, HBA 6, HBD 3, PSA 108.47, QED 0.5
Compound (SMILES): CC(Oc1ccnc2ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIKey: QUECNCPJQOJAIV-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 326.78, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Clc1ccc(-n2cc(COc3ccnc4ccccc34)nn2)cc1
InChIKey: QBHZHBVIUINBIU-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 336.78, ALogP 4.05, HBA 5, HBD 0, PSA 52.83, QED 0.56
Compound (SMILES): C[C@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)c(Cl)c2)nn1
InChIKey: NNDZRDCPXPHYAW-ZDUSSCGKSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.82, ALogP 4.48, HBA 6, HBD 0, PSA 76.62, QED 0.53
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN(CC)CC)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: KQRDVNUCOWRFLN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of 2-[4-(2-Chloro-5-hydroxy-4-methoxy-phenyl)-5-cyano-7Hpyrrolo[2,3-d]pyrimidin-2-ylsulfanyl]-N-(2,2,2-trifluoroethyl)-acetamide spy ligand from N-terminal human Hsp90-alpha ATP binding domain (2 to 236 residues) overexpressed in HEK293T cells assessed as inhibition constant by real-time in-cell 19F NMR spectroscopy
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 482.44, ALogP 4.72, HBA 7, HBD 2, PSA 93.37, QED 0.46
Compound (SMILES): C[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: PPCMZJZCQJICAL-LLVKDONJSA-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 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 389.81, ALogP 3.64, HBA 4, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: NKGRTRASISLCCZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.34, ALogP 1.14, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: DKTYDWAJILHINP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.99, ALogP 4.42, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIKey: UTCUOTDVVXFCLJ-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 547.07, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.24
Compound (SMILES): CNCc1ccccc1-c1cccs1
InChIKey: MRKJJEJYTBOUTH-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 203.31, ALogP 3.13, HBA 2, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O
InChIKey: YZOQZEXYFLXNKA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 2657 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.47, ALogP 2.06, HBA 6, HBD 2, PSA 102.9, QED 0.63
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
InChIKey: FSRCMOQVSVRBJH-RPAADVPWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 588.64, ALogP 1.4, HBA 7, HBD 5, PSA 213.27, QED 0.12
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3nnc(-c4ccccc4N)o3)n[nH]2)cc1
InChIKey: LFYICFPKEFNMDP-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 360.38, ALogP 3.27, HBA 6, HBD 3, PSA 122.72, QED 0.48
Compound (SMILES): Cn1nc(C(=O)NCCO)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: NXZVLIWBXMLTSL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.41, ALogP 1.44, HBA 7, HBD 3, PSA 104.96, QED 0.63
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)o1
InChIKey: GXHQMVBAZHSXCX-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 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 346.35, ALogP 2.96, HBA 6, HBD 3, PSA 122.72, QED 0.49
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCN(C)CC4)c3)nc1-2
InChIKey: WXCBCOGGWQFFHG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NC2Cc3ccccc3C2)o1
InChIKey: HBIOAXZYDGYQPR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.35, ALogP 2.22, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCOCC4)cc3)nc1-2
InChIKey: HVRRMJKBJSKZOK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.57, ALogP 2.65, HBA 8, HBD 2, PSA 97.2, QED 0.6
Compound (SMILES): CC(NC(=O)c1nnc(-c2ccccc2N)o1)C12CC3CC(CC(C3)C1)C2
InChIKey: NUFHQWAYHZSWDV-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 366.47, ALogP 3.65, HBA 5, HBD 2, PSA 94.04, QED 0.81
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN(C)C)c3)nc1-2
InChIKey: BHEDZIRZEYUIFN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 419.53, ALogP 2.88, HBA 7, HBD 2, PSA 87.97, QED 0.66
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: YWWJGAYIUGBLMJ-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.65, ALogP 3.92, HBA 8, HBD 2, PSA 100.44, QED 0.39
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CO)cc5)cc4)nc32)CC1
InChIKey: DLIGFKRUAOAIBA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.65, ALogP 3.87, HBA 10, HBD 3, PSA 146.97, QED 0.31
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: QELQPHOLOJTLJX-NRJACJQQSA-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 402.41, ALogP -1.3, HBA 11, HBD 5, PSA 182.63, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CCNC2)[C@@H](O)[C@H]1O
InChIKey: OFJQITMYJIEZGC-BAYCTPFLSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.42, ALogP -0.88, HBA 10, HBD 4, PSA 131.34, QED 0.55
Compound (SMILES): NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FUSRAALGPJJIRO-QYVSTXNMSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.41, ALogP -0.89, HBA 10, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CS[C@H]2CCNC2)O[C@H]1n1cnc2c(NCCc3ccc(-c4ccccc4)cc3)ncnc21
InChIKey: GUQWGWJSVHHGHZ-AKIIDSJZSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 532.67, ALogP 2.86, HBA 10, HBD 4, PSA 117.35, QED 0.26
Compound (SMILES): Nc1nc(NC(=O)c2cccnc2)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: KRFMWHLMAJRMIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.27, ALogP 1.87, HBA 8, HBD 2, PSA 150.07, QED 0.54
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc(N)nc(-c2ccco2)c1[N+](=O)[O-]
InChIKey: IJFHXPZGVLQVJF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.34, ALogP 2.42, HBA 8, HBD 2, PSA 146.41, QED 0.5
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccn4)cc3)nc2n(CCCOC)c1=O
InChIKey: OOAIRISUHIUXCU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 478.51, ALogP 2.02, HBA 9, HBD 2, PSA 133.13, QED 0.33
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: LDJWWIWFNZKBTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@](C)([C@@H](C)O)NC2=O)cc1
InChIKey: DZDQWFNMESAOEG-CGJUFGRASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1515.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CRBKELXXBMEXSB-SODMQAKCSA-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 1297.62
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: CCIBPTVMFATULO-VSRKPHPHSA-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 1310.35
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](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: VABWJEMMIDGNDC-SWDBKDPZSA-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 1075.33
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-XGTQXBEESA-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)NCc2cccnc2)cc(-c2ccco2)n1
InChIKey: IYBSZQMNYVYEJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Nc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MPXGXZJPDNLULM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 310.32, ALogP 1.23, HBA 7, HBD 3, PSA 132.95, QED 0.66
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(CO)n2)cc(-c2ccco2)n1
InChIKey: ZTIHSTWZEUPKPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.33, ALogP 1.14, HBA 7, HBD 3, PSA 127.16, QED 0.64
Compound (SMILES): FC(F)(F)c1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: ABLMTRUAAOJKSC-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 336.36, ALogP 4.22, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
InChIKey: KGOOVUKZICPAIZ-FRKPEAEDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.47, ALogP 6.45, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Br)c1
InChIKey: PFYVCRFMVXEPGW-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 348.15, ALogP 2.66, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(F)cc(F)c1
InChIKey: VPWNFWIHKHEIID-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 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: OUYFJAPLMHCKHR-UHFFFAOYSA-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 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(Cl)ccc1F
InChIKey: JSDKOSHAGVSPRD-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3cc(N4CCN(C)CC4)ccc3c1CCN2CCc1ccccc1
InChIKey: AAWMAJBBHSVQCG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGFR1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.64, ALogP 4.9, HBA 5, HBD 1, PSA 47.63, QED 0.44
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-ZVDHGWRTSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1
InChIKey: NHPGFNNCMAVKMC-MLCQCVOFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 585.73, ALogP 2.82, HBA 8, HBD 4, PSA 155.59, QED 0.25
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccco3)nc2n(CCCOC)c1=O
InChIKey: FKUNKKPKGGEJHK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 318.33, ALogP 1.2, HBA 7, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCN[C@@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: PPAKVYRRHNXOLG-IBCGMDAMSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.46, ALogP -1.03, HBA 11, HBD 5, PSA 168.64, QED 0.41
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1Cl
InChIKey: BEYHYOYOCMIKPU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): FC(F)Oc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1
InChIKey: LFZGKSILZCJTOF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 462.91, ALogP 5.35, HBA 7, HBD 0, PSA 61.53, QED 0.47
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN(C)C)cc1
InChIKey: KRYZPTMHACIWAT-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 293.48, ALogP 4.49, HBA 3, HBD 0, PSA 20.31, QED 0.36
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(OC)c3)cc2c2c1ncn2C
InChIKey: GARGJFCAYIKMFS-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.36, ALogP 3.17, HBA 5, HBD 2, PSA 67.76, QED 0.61
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: KMTIYYYSJREOOU-AMBYYYRHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 2.32, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: WSQNSMNIIQXLQN-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 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: SSHCPHXGSFGAOS-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.61, ALogP 4.27, HBA 4, HBD 2, PSA 45.74, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2c(O)cccc2C1
InChIKey: DQMMOHPPKACCQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56