lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21
InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 247.69, ALogP 2.02, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4)c3)cc21
InChIKey: NNQMSHWOTYMSDC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of MK3
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 289.34, ALogP 3.03, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21
InChIKey: OWFLADWRSCINST-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of MK3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.39, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
InChIKey: XJJYJNMNYDNXNO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of MK3
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.33, ALogP 3.17, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: VZGXJTZKPDEJGJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 400.48, ALogP 3.7, HBA 3, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): O=C(NCc1ccncc1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIKey: HLCPJLIYGNWTAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Saccharomyces cerevisiae cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.78, ALogP 4.22, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: MCGDSOGUHLTADD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 475.61, ALogP 6.94, HBA 6, HBD 1, PSA 51.16, QED 0.3
Compound (SMILES): Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: WLEXCTJQABXUGS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 461.58, ALogP 6.64, HBA 6, HBD 2, PSA 62.16, QED 0.32
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)sc2c1
InChIKey: UXOKNLLQRMTSSJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.57, ALogP 7.07, HBA 5, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(Br)cc3)sc2c1
InChIKey: FLWLHDOBICBSTN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 524.48, ALogP 7.69, HBA 5, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3)sc2c1
InChIKey: AMGFCHULXKRDJH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 445.58, ALogP 6.93, HBA 5, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KUWSWTJKKAYVBV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 523.68, ALogP 6.33, HBA 7, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): Nc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: RWZWBBCTNYUKDP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.6, ALogP 6.51, HBA 6, HBD 2, PSA 67.95, QED 0.31
Compound (SMILES): O=C(CCl)Nc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: NXWNIQDCNWCKPB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 537.08, ALogP 7.11, HBA 6, HBD 2, PSA 71.03, QED 0.22
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(NCCCl)cc3)sc2c1
InChIKey: FXZAEERSBSFGNQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 523.1, ALogP 7.58, HBA 6, HBD 2, PSA 53.96, QED 0.21
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31
InChIKey: FGZVLGOUUPQOAB-SIFVSHMBSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of human UGT2B7 by substrate-independent inhibition assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 298.47, ALogP 5.21, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C(=O)CC(=O)C(=O)O)cc1[N+](=O)[O-]
InChIKey: KDKKTFKJWZJYAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.3, ALogP 2.27, HBA 7, HBD 1, PSA 140.88, QED 0.2
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(N2CCOCC2)cc1
InChIKey: QVJIOWDTBRJABF-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
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 277.28, ALogP 0.75, HBA 5, HBD 1, PSA 83.91, QED 0.49
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccccc2c1
InChIKey: FKWRPGPJLOACPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 242.23, ALogP 2.07, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): Cc1ccc2cc(C(=O)CC(=O)C(=O)O)ccc2c1
InChIKey: LEBHIBQBVRLSQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 256.26, ALogP 2.37, HBA 3, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3ccccc3c2c1
InChIKey: LFRONLXCOYLKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: CLAJILRTFGZQSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc2ccccc2c2ccccc12
InChIKey: IKECCCIWJQNGSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2cc3ccccc3cc2c1
InChIKey: KTUDOJBIRJCFFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1c2ccccc2cc2ccccc12
InChIKey: CEDKKOHSRGHOOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 292.29, ALogP 3.22, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: ZXYDBRLYEJKZGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 316.31, ALogP 3.81, HBA 3, HBD 1, PSA 71.44, QED 0.27
Compound (SMILES): Cc1nc2oc3ccccc3c(=O)c2cc1C(=O)CC(=O)C(=O)O
InChIKey: OHNDPODKZKSJNI-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
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 325.28, ALogP 1.88, HBA 6, HBD 1, PSA 114.54, QED 0.34
Compound (SMILES): Cc1ccc2oc3nc(C)c(C(=O)CC(=O)C(=O)O)cc3c(=O)c2c1
InChIKey: KVWKYQQJBMZAEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 339.3, ALogP 2.18, HBA 6, HBD 1, PSA 114.54, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIKey: ZZXMOQIUIJJOKZ-ZLUOBGJFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 317.3, ALogP -3.86, HBA 6, HBD 6, PSA 207.7, QED 0.25
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CCNC1)N[N+](=O)[O-]
InChIKey: BYIVPCSPJJTWJA-SFYZADRCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 287.32, ALogP -2.12, HBA 6, HBD 6, PSA 158.2, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@H]1CCNC1)N[N+](=O)[O-]
InChIKey: BYIVPCSPJJTWJA-YUMQZZPRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 287.32, ALogP -2.12, HBA 6, HBD 6, PSA 158.2, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CCCNC1)N[N+](=O)[O-]
InChIKey: FBMZWGOJULAORJ-BDAKNGLRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.35, ALogP -1.73, HBA 6, HBD 6, PSA 158.2, QED 0.11
Compound (SMILES): CN[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@H]1CN[C@H](C(N)=O)C1
InChIKey: RMYBKJVFOSIEEJ-VGMNWLOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 344.38, ALogP -3.01, HBA 7, HBD 7, PSA 187.3, QED 0.08
Compound (SMILES): CSc1nc(-c2ccccc2)n[nH]1
InChIKey: HKFUGORCXQUEIS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3262.67 nM (pChEMBL 5.489999771118164)
Descriptors: MW 191.26, ALogP 2.19, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(Br)cc2)n[nH]1
InChIKey: CCQNHHHQXYOSMJ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 50767 nM (pChEMBL 4.289999961853027)
Descriptors: MW 302.15, ALogP 1.64, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: UOUWWVWWIQEODA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 528.76, ALogP 5.81, HBA 4, HBD 0, PSA 12.96, QED 0.33
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cccc(F)c3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: XHPVWBPEZTWPSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccc(F)cc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: DRSLEYLXVNRDKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3cc(F)ccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VEHVBAJFWBANGR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3c(F)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: PAVIGVDFHAXYTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3c(Cl)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VFCUBGIDVRNDJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 563.21, ALogP 6.46, HBA 4, HBD 0, PSA 12.96, QED 0.28
Compound (SMILES): Cc1cccc(-c2ccccc2)c1CCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: JBXYADWMJLOTTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.79, ALogP 6.12, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3cccc(F)c3)CC2)c2ccc(F)cc2)CC1
InChIKey: OSBBNXANCGTXBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C(CN2CCN(CCCc3ccccc3-c3ccc(F)cc3)CC2)c2ccc(F)cc2)CC1
InChIKey: VDJPVMKXBQABSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxatine from SET in rat cortical membranes
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 546.75, ALogP 5.95, HBA 4, HBD 0, PSA 12.96, QED 0.31
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCC[n+]2ccccc2)cc1
InChIKey: YNXFSNSONRTBKQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.37, ALogP 2.52, HBA 0, HBD 0, PSA 7.76, QED 0.52
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCC[n+]2ccccc2)cc1
InChIKey: VSIQFEAGWZNEQD-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 5 mins by Ellman's method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 270.42, ALogP 3.3, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: XZZPVHYTBRRMNM-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 5 mins by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.47, ALogP 4.08, HBA 0, HBD 0, PSA 7.76, QED 0.44
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: SVUPIHAARRYLRC-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
InChIKey: JMAYCKNTRZJEHV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.84, ALogP 3.85, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(N(C)C)cc2)cc1
InChIKey: NOKVEPVGEVHPND-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.46, ALogP 3.26, HBA 5, HBD 1, PSA 58.28, QED 0.73
Compound (SMILES): CNc1ncnc(C#Cc2ccc(N(C)C)cc2)c1-c1ccc(Cl)cc1
InChIKey: UAQOCHTWLVMMRR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.86, ALogP 4.3, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N(C)C)c2-c2ccc(Cl)cc2)cc1
InChIKey: ZLLBYUCAMSIGFF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.89, ALogP 4.33, HBA 4, HBD 0, PSA 32.26, QED 0.64
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(NC3CCCCC3)c2-c2ccc(Cl)cc2)cc1
InChIKey: SVETZGCVGDLYIP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.98, ALogP 6.01, HBA 4, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH]cn3)c2-c2ccc(Cl)cc2)cc1
InChIKey: HCSPMMMGFIPPMD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.95, ALogP 4.64, HBA 5, HBD 2, PSA 69.73, QED 0.43
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH]c4ccccc34)c2-c2ccc(Cl)cc2)cc1
InChIKey: SQEKKPLUIMZWKA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.03, ALogP 6.4, HBA 4, HBD 2, PSA 56.84, QED 0.27
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N3CCOCC3)c2-c2ccc(Cl)cc2)cc1
InChIKey: HRDXPLHLCJFOEY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.93, ALogP 4.1, HBA 5, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N3CCNCC3)c2-c2ccc(Cl)cc2)cc1
InChIKey: SWGSRRBUYDEWPG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 3.67, HBA 5, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N3CCN(S(=O)(=O)N(C)C)CC3)c2-c2ccc(Cl)cc2)cc1
InChIKey: UBRMTBFFLCTZRW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 525.08, ALogP 3.19, HBA 6, HBD 0, PSA 72.88, QED 0.48
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2Cl)cc1
InChIKey: DPSDRJPVJUPOJU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.84, ALogP 3.85, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc(Cl)c2)cc1
InChIKey: VACNFVGGUINHTK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.84, ALogP 3.85, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Br)cc2)cc1
InChIKey: UYXRWWVVCKPVOR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.29, ALogP 3.95, HBA 4, HBD 1, PSA 55.04, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1
InChIKey: NEWUNSVEIQIARS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.42, ALogP 3.5, HBA 4, HBD 1, PSA 55.04, QED 0.73
Compound (SMILES): COc1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1
InChIKey: CKWAJENHYCPCGG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.42, ALogP 3.2, HBA 5, HBD 1, PSA 64.27, QED 0.74
Compound (SMILES): COc1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1OC
InChIKey: AJTJRSIKVHGVBW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.44, ALogP 3.21, HBA 6, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): CC(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1
InChIKey: XDTLEXVONPLYBD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 4.32, HBA 4, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: NEGIQYOTGMIMDO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.39, ALogP 3.1, HBA 6, HBD 1, PSA 98.18, QED 0.44
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc(N)c2)cc1
InChIKey: JOSPMLXJCWUVLS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.41, ALogP 2.77, HBA 5, HBD 2, PSA 81.06, QED 0.56
Compound (SMILES): Nc1ncnc(C#Cc2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: TXXKGFJKVIRMRK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.77, ALogP 3.78, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Cc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
InChIKey: ADAKTUVFMINIIZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 319.8, ALogP 4.09, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): CC(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
InChIKey: VETHWUHPHVWYGZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.85, ALogP 4.9, HBA 3, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): Nc1ncnc(C#Cc2cncnc2)c1-c1ccc(Cl)cc1
InChIKey: UPWAAZGOSYHWKD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.74, ALogP 2.57, HBA 5, HBD 1, PSA 77.58, QED 0.7
Compound (SMILES): Nc1ncnc(C#Cc2ccccn2)c1-c1ccc(Cl)cc1
InChIKey: WPULLNNKLCJCSE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.76, ALogP 3.17, HBA 4, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): Nc1ncnc(C#Cc2cccs2)c1-c1ccc(Cl)cc1
InChIKey: DWCYJLAPTLFLCV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.8, ALogP 3.84, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): Nc1ncnc(C#Cc2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1
InChIKey: XFBWVOFMEBKMQV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.77, ALogP 3.69, HBA 5, HBD 1, PSA 94.94, QED 0.43
Compound (SMILES): Nc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1
InChIKey: BUHUJMPKFIIFSU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.78, ALogP 3.36, HBA 4, HBD 2, PSA 77.82, QED 0.53
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)cc2)c1-c1ccc(Cl)cc1
InChIKey: HWNGYLBVCIQCSH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 390.87, ALogP 3.62, HBA 5, HBD 1, PSA 64.27, QED 0.68
Compound (SMILES): Nc1ncnc(C#Cc2cnc(N3CCOCC3)nc2)c1-c1ccc(Cl)cc1
InChIKey: GHTJTGXRIQPNJF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.85, ALogP 2.41, HBA 7, HBD 1, PSA 90.05, QED 0.67
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nn2)c1-c1ccc(Cl)cc1
InChIKey: AZVUZZYWOUKJSP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.85, ALogP 2.41, HBA 7, HBD 1, PSA 90.05, QED 0.67
Compound (SMILES): Nc1ncnc(C#Cc2cncc(N3CCOCC3)c2)c1-c1ccc(Cl)cc1
InChIKey: ZWPAUDMRXOSSIX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.86, ALogP 3.01, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): Nc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1
InChIKey: SUHHWCMRXBCKRN-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 321.77, ALogP 2.76, HBA 5, HBD 2, PSA 90.71, QED 0.67
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1
InChIKey: FUZXTPRZAKOGLL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.83, ALogP 3.24, HBA 5, HBD 1, PSA 67.93, QED 0.72
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1ccc(Cl)cc1
InChIKey: OWEXMEXQPHQESZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 391.86, ALogP 3.01, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): COCCN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1
InChIKey: DNUXXTPTCFYQTL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.88, ALogP 3.26, HBA 6, HBD 1, PSA 77.16, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1
InChIKey: MTPJGWBSADDMOK-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 498.01, ALogP 2.1, HBA 7, HBD 1, PSA 108.55, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1
InChIKey: HHJIBRQPFCXLAU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491, ALogP 4.23, HBA 7, HBD 1, PSA 97.47, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1
InChIKey: CMQJDWHPTQPLBL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.92, ALogP 2.84, HBA 6, HBD 1, PSA 88.24, QED 0.63
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCCCC3)nc2)c1-c1ccc(Cl)cc1
InChIKey: LFISUXYFCHZUCH-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.89, ALogP 4.16, HBA 5, HBD 1, PSA 67.93, QED 0.67
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1ccc2c(c1)OCO2
InChIKey: XPXVRVKVHRDEHT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.43, ALogP 2.09, HBA 8, HBD 1, PSA 95.62, QED 0.65
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cccs1
InChIKey: JUQRCPGWIXRMDG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 363.45, ALogP 2.42, HBA 7, HBD 1, PSA 77.16, QED 0.7
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1ccsc1
InChIKey: MITVCDGIMGCQME-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.45, ALogP 2.42, HBA 7, HBD 1, PSA 77.16, QED 0.7
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2s1
InChIKey: AHQZICXZDXFSNC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.51, ALogP 3.57, HBA 7, HBD 1, PSA 77.16, QED 0.51
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2o1
InChIKey: KLLNLSPMXXNKJB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 397.44, ALogP 3.1, HBA 7, HBD 1, PSA 90.3, QED 0.52
Compound (SMILES): CN(C)c1cc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cnc1N1CCOCC1
InChIKey: UHYRTNBFFKNCFX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 444.5, ALogP 2.15, HBA 9, HBD 1, PSA 98.86, QED 0.61
Compound (SMILES): CN(C)c1cc(N2CCOCC2)ncc1C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2
InChIKey: WBCZNAJOXXLCKM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 444.5, ALogP 2.15, HBA 9, HBD 1, PSA 98.86, QED 0.61
Compound (SMILES): CC(C)NC(=O)Nc1cc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cnc1N1CCOCC1
InChIKey: MJCCULZGGOJTKZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.55, ALogP 2.62, HBA 9, HBD 3, PSA 136.75, QED 0.46
Compound (SMILES): COCCN(C)c1cc(N2CCOCC2)ncc1C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2
InChIKey: JQFPERQSGOQPBB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.55, ALogP 2.17, HBA 10, HBD 1, PSA 108.09, QED 0.52
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: TWHFQQROGAZOCN-TUACAJSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 358.49, ALogP 4.09, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: UMNQIJNFDZCVLX-HUROMRQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.55, ALogP 4.87, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: LRKOPUBXYKHIPM-HNPKZYAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.58, ALogP 5.26, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): CN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: SGSVRERBPLEULM-WWPVKYPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 344.46, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: HUJCCTOSCFPUOT-HDYLNDSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: OBRHLKNIVAKGEN-HUROMRQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 398.55, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.64
Compound (SMILES): CN1CC[C@]23Cc4nc(N)sc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: LVYYHBPAWFABPE-JCKWVBRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 327.45, ALogP 2.34, HBA 5, HBD 2, PSA 62.38, QED 0.78
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2
InChIKey: HBUZKCMRMAMMDZ-YRISNDGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 367.52, ALogP 3.12, HBA 5, HBD 2, PSA 62.38, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C[C@H]1[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CCC1)C2
InChIKey: LLZGBQVJBUASJT-LRXVAGHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.55, ALogP 3.51, HBA 5, HBD 2, PSA 62.38, QED 0.84
Compound (SMILES): Nc1[nH]cnc2ncnc1-2
InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Nc1ncnc2[nH]ncc12
InChIKey: LHCPRYRLDOSKHK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 26630 nM (pChEMBL 4.579999923706055)
Descriptors: MW 135.13, ALogP -0.06, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Nc1nc2ncnc-2c[nH]1
InChIKey: MWBWWFOAEOYUST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 135.13, ALogP -0.11, HBA 4, HBD 2, PSA 80.48, QED 0.53
Compound (SMILES): Nc1nc(N)c2nc[nH]c2n1
InChIKey: MSSXOMSJDRHRMC-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of GDA by colorimetric assay
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 150.15, ALogP -0.48, HBA 5, HBD 3, PSA 106.5, QED 0.47
Compound (SMILES): Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: HYPHGMNLWIKEMB-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Competitive inhibition of Glycine max (soybean) 15-lipoxygenase activity using linoleic acid as substrate by Lineweaver-burk plot analysis
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 313.43, ALogP 2.75, HBA 6, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): O=C(c1cc2ccccc2o1)c1cc2ccccc2o1
InChIKey: ZLYFWIZGRHGKMM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 262.26, ALogP 4.41, HBA 3, HBD 0, PSA 43.35, QED 0.5
Compound (SMILES): COc1cccc2oc(C(=O)c3cc4c(OC)cccc4o3)cc12
InChIKey: XNVIISAXFPSFKC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.32, ALogP 4.43, HBA 5, HBD 0, PSA 61.81, QED 0.52
Compound (SMILES): COc1ccc2oc(C(=O)c3cc4cc(OC)ccc4o3)cc2c1
InChIKey: HEAUVWMQZFRPLK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.32, ALogP 4.43, HBA 5, HBD 0, PSA 61.81, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4ccc(OC)cc4o3)oc2c1
InChIKey: GLWSZUBTLXLVPC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.32, ALogP 4.43, HBA 5, HBD 0, PSA 61.81, QED 0.52
Compound (SMILES): COc1cccc2cc(C(=O)c3cc4cccc(OC)c4o3)oc12
InChIKey: NJKZFKQLDOVFGO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.32, ALogP 4.43, HBA 5, HBD 0, PSA 61.81, QED 0.52
Compound (SMILES): O=C(c1cc2cc(O)ccc2o1)c1cc2cc(O)ccc2o1
InChIKey: TYHFGEDRLCAJMH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 294.26, ALogP 3.82, HBA 5, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): O=C(c1cc2ccc(O)cc2o1)c1cc2ccc(O)cc2o1
InChIKey: RMZPEAFTFQMIEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 294.26, ALogP 3.82, HBA 5, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): O=C(c1cc2cccc(O)c2o1)c1cc2cccc(O)c2o1
InChIKey: YJWAGWZPHAIDKY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.26, ALogP 3.82, HBA 5, HBD 2, PSA 83.81, QED 0.55
Compound (SMILES): CC(=O)Oc1ccc2oc(C(=O)c3cc4cc(OC(C)=O)ccc4o3)cc2c1
InChIKey: UACDZFCKAGJOFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.34, ALogP 4.26, HBA 7, HBD 0, PSA 95.95, QED 0.3
Compound (SMILES): Nc1ccc2oc(C(=O)c3cc4cc(N)ccc4o3)cc2c1
InChIKey: UMBJVNBINWLZLH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 292.29, ALogP 3.57, HBA 5, HBD 2, PSA 95.39, QED 0.43
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2ccccc2o1
InChIKey: NWBGABGOSKEFQJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 261.28, ALogP 4.15, HBA 2, HBD 1, PSA 46, QED 0.55