lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-CZUORRHYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-BBRMVZONSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): Cc1cc(N)nc(COC[C@@H](N)[C@H](C)OCc2cc(C)cc(N)n2)c1
InChIKey: BGQWILAWEWZMTG-XJKSGUPXSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.45, ALogP 1.71, HBA 7, HBD 3, PSA 122.3, QED 0.67
Compound (SMILES): CC/C=C1\OC(=O)c2c(C)cc(C)cc21
InChIKey: BHPQQTACMHYMAH-WZUFQYTHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium influx preincubated for 5 mins followed by menthol challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 202.25, ALogP 3.22, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CCC/C=C1\OC(=O)c2c(C)cc(C)cc21
InChIKey: LCBSEHSZZUTWLF-SDQBBNPISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium influx preincubated for 5 mins followed by menthol challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 216.28, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C/c1ccccc1)OC2=O
InChIKey: MTPJSRQBSRRKGM-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium influx preincubated for 5 mins followed by menthol challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 250.3, ALogP 3.97, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C1O/C(=C\Cc2ccccc2)c2ccccc21
InChIKey: BEZYRANPMJKSGR-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium influx preincubated for 5 mins followed by menthol challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 236.27, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): C=C1OC(=O)c2ccccc21
InChIKey: IWTLIIZTPVRRFW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 146.14, ALogP 1.83, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): C=C1OC(=O)c2cc(C)ccc21
InChIKey: KVHRKRHSVKQZIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP 2.14, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): C=C1OC(=O)c2ccc(C)cc21
InChIKey: XILMHOQHLRSOBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP 2.14, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): C=C1OC(=O)c2c(C)cc(C)cc21
InChIKey: WRSCLRSMKVXXCB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium influx preincubated for 5 mins followed by icilin challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 90100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 174.2, ALogP 2.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): C=C1OC(=O)c2cc(F)ccc21
InChIKey: QLRMWXMGUWPSQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.13, ALogP 1.97, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): C=C1OC(=O)c2cc(OC)ccc21
InChIKey: YZKRPDNBXWLKHF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.17, ALogP 1.84, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): C=C1OC(=O)c2cc(C)c(Cl)cc21
InChIKey: AMXNPKDMNQCZHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium influx preincubated for 5 mins followed by icilin challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 194.62, ALogP 2.79, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): C/C=C1\OC(=O)c2ccc(OC)cc21
InChIKey: OYYFKLSXFXNCHG-KMKOMSMNSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx preincubated for 5 mins followed by allyl isothiocyanate challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 2.23, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2ncc3n2CCNC3)cc2cn[nH]c12
InChIKey: STJBKZREPWJSHQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.65, ALogP 4.31, HBA 7, HBD 3, PSA 120.93, QED 0.3
Compound (SMILES): CCN1CCn2c(cnc2C(Cc2cc(C)c3[nH]ncc3c2)OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C1
InChIKey: VEWKJXMBTJTFJT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 579.71, ALogP 5.04, HBA 7, HBD 2, PSA 112.14, QED 0.29
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2ncc3n2CCN(Cc2ccccc2)C3)cc2cn[nH]c12
InChIKey: LPDDLBQEATVADM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 641.78, ALogP 6.23, HBA 7, HBD 2, PSA 112.14, QED 0.21
Compound (SMILES): Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2ncc3n2CCN(C2CCCCC2)C3)cc2cn[nH]c12
InChIKey: AMWSJQSAVVUQOG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 633.8, ALogP 6.36, HBA 7, HBD 2, PSA 112.14, QED 0.23
Compound (SMILES): Cc1cc(Cn2ccnc2C(Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)cc(Cl)n1
InChIKey: VPVMAWOPPJSTCZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 638.18, ALogP 5.98, HBA 6, HBD 3, PSA 124.07, QED 0.19
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccncc2)cc2cn[nH]c12
InChIKey: SLSVOTIQWAIHIU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 589.7, ALogP 5.02, HBA 6, HBD 3, PSA 124.07, QED 0.25
Compound (SMILES): Cc1cc(Cn2ccnc2C(Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)ccn1
InChIKey: OTGFQNZIUQTFIQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 603.73, ALogP 5.33, HBA 6, HBD 3, PSA 124.07, QED 0.23
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2cccnc2)cc2cn[nH]c12
InChIKey: NMJMMGJSYZAVQK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 589.7, ALogP 5.02, HBA 6, HBD 3, PSA 124.07, QED 0.25
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccccn2)cc2cn[nH]c12
InChIKey: RMLVXFQIOAFWBD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 589.7, ALogP 5.02, HBA 6, HBD 3, PSA 124.07, QED 0.25
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nc(Br)c(Br)[nH]2)cc2cn[nH]c12
InChIKey: YDKIVDJAESNFLM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 656.38, ALogP 5.62, HBA 4, HBD 4, PSA 122.04, QED 0.22
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ncc(Br)[nH]2)cc2cn[nH]c12
InChIKey: HILFOKSSVAIZEL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 577.49, ALogP 4.86, HBA 4, HBD 4, PSA 122.04, QED 0.27
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ncc(C)n2Cc2cccc(F)c2)cc2cn[nH]c12
InChIKey: PLSBQWLBNQMVNQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 620.73, ALogP 6.07, HBA 5, HBD 3, PSA 111.18, QED 0.21
Compound (SMILES): Cc1c[nH]c(C(Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)n1
InChIKey: WPPOGGMMKNGUFR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.62, ALogP 4.41, HBA 4, HBD 4, PSA 122.04, QED 0.32
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nc(Br)cn2Cc2cc(F)cc(F)c2)cc2cn[nH]c12
InChIKey: SLDUVQQUDMUMFQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 703.59, ALogP 6.66, HBA 5, HBD 3, PSA 111.18, QED 0.18
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccc(C(C)(C)C)cc2)cc2cn[nH]c12
InChIKey: GNTCBELAKXUQFI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 644.82, ALogP 6.92, HBA 5, HBD 3, PSA 111.18, QED 0.18
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2cc(F)cc(F)c2)cc2cn[nH]c12
InChIKey: IKZZTJAJWRXLNM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 624.7, ALogP 5.9, HBA 5, HBD 3, PSA 111.18, QED 0.21
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2cccc(F)c2)cc2cn[nH]c12
InChIKey: GUDFQCPDKMLBJC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 606.71, ALogP 5.76, HBA 5, HBD 3, PSA 111.18, QED 0.22
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccc(F)cc2)cc2cn[nH]c12
InChIKey: ZZXHJYKDDQFFMU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 606.71, ALogP 5.76, HBA 5, HBD 3, PSA 111.18, QED 0.22
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccccc2F)cc2cn[nH]c12
InChIKey: IHSNWRMRPHFDCL-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 606.71, ALogP 5.76, HBA 5, HBD 3, PSA 111.18, QED 0.22
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2CCc2ccccc2)cc2cn[nH]c12
InChIKey: DYOQSWPYFLNPFD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 602.74, ALogP 5.82, HBA 5, HBD 3, PSA 111.18, QED 0.21
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ncc[nH]2)cc2cn[nH]c12
InChIKey: IDPBTEJQUPTFEX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 498.59, ALogP 4.1, HBA 4, HBD 4, PSA 122.04, QED 0.33
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2C)cc2cn[nH]c12
InChIKey: LYJXDYRXGMCWMF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 512.62, ALogP 4.11, HBA 5, HBD 3, PSA 111.18, QED 0.37
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2nccn2Cc2ccccc2)cc2cn[nH]c12
InChIKey: FKCJGQMMOGKLEI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 588.72, ALogP 5.62, HBA 5, HBD 3, PSA 111.18, QED 0.23
Compound (SMILES): Oc1ccc(O)c(-c2cn3ccsc3n2)c1
InChIKey: RNSZNZFGNZQNSJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using dibenzylfluorscein as substrate incubated with NADP+ for 10 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 232.26, ALogP 2.47, HBA 5, HBD 2, PSA 57.76, QED 0.63
Compound (SMILES): Cc1cn2cc(-c3ccc(O)c(O)c3O)nc2s1
InChIKey: UAMAHXVQDCGFBA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using dibenzylfluorscein as substrate incubated with NADP+ for 10 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 262.29, ALogP 2.49, HBA 6, HBD 3, PSA 77.99, QED 0.59
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCc1ccccn1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: OIXCGPYMAZCOHK-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 430.48, ALogP 4.03, HBA 3, HBD 3, PSA 86.88, QED 0.55
Compound (SMILES): Oc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: AKBSAYPEOWUCTB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 496.2, ALogP 7.06, HBA 1, HBD 3, PSA 51.81, QED 0.25
Compound (SMILES): CCN(CC)CCCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: NMGSBNKYPAIWOG-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 438.55, ALogP 4.12, HBA 3, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCCN1CCOCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: MWDKQVZICDCEDA-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 452.53, ALogP 3.11, HBA 4, HBD 3, PSA 86.46, QED 0.48
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCCN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: JEGKVDSRNBUXAN-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 436.53, ALogP 3.88, HBA 3, HBD 3, PSA 77.23, QED 0.49
Compound (SMILES): CCN(CC)CC(O)CNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: SANPFBFWRPCKIY-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 454.55, ALogP 3.09, HBA 4, HBD 4, PSA 97.46, QED 0.48
Compound (SMILES): Cc1[nH]c2c(c1C(=O)N1CCOCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: IVQYCPCHHYNLKB-CYVLTUHYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 395.43, ALogP 3.13, HBA 3, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): Cc1[nH]c2c(c1C(=O)N1CCC(N3CCCCC3)CC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: HDZYCUZNQKCOGY-DAFNUICNSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 476.6, ALogP 4.75, HBA 3, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): Cc1[nH]c2c(c1C(=O)N1CCC[C@H]1CN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: VWWPJZRYGAVMKS-FCFMXISVSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 462.57, ALogP 4.36, HBA 3, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: ZNFMAXYFBGIDKY-FXBPSFAMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 451.53, ALogP 3.5, HBA 5, HBD 3, PSA 120.37, QED 0.34
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(C(=O)OC)cc21
InChIKey: VCECKSYNSONJGB-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 255.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 464.57, ALogP 3.38, HBA 5, HBD 3, PSA 103.53, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc21
InChIKey: HMUKVPJLLHVYSZ-DAFNUICNSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 397.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.72, ALogP 3.62, HBA 5, HBD 3, PSA 114.61, QED 0.4
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2cccc(F)c21
InChIKey: JFEOOCHKSAOHLZ-SILNSSARSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2c(F)cccc21
InChIKey: AKEDBCQYOCYZDX-SILNSSARSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 180.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCN1CCOCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KSXXLYFDRDYXJK-FXBPSFAMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.5, ALogP 2.72, HBA 4, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCN1CCCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: NUAJOPNJJAYNJG-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 436.53, ALogP 3.88, HBA 3, HBD 3, PSA 77.23, QED 0.64
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: QXUCXWRNTARBGK-FXBPSFAMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 422.5, ALogP 3.49, HBA 3, HBD 3, PSA 77.23, QED 0.66
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCN(C)C)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: CARLZFLTQJQGIP-CYVLTUHYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 396.47, ALogP 2.95, HBA 3, HBD 3, PSA 77.23, QED 0.7
Compound (SMILES): Cc1[nH]c2c(c1C(=O)NCCO)CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: GWQQUSRBNJRKLG-LGMDPLHJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 369.4, ALogP 2.38, HBA 3, HBD 4, PSA 94.22, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccccc21
InChIKey: XGMYYQGDFNTKKV-UZYVYHOESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.53, ALogP 3.59, HBA 3, HBD 3, PSA 77.23, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Cl)cc21
InChIKey: PETGNDYNMCNUKJ-FXBPSFAMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 440.98, ALogP 4.25, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Br)cc21
InChIKey: NXQOLSZAEQSUKO-FXBPSFAMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 485.43, ALogP 4.36, HBA 3, HBD 3, PSA 77.23, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(C)cc21
InChIKey: QQGKEHCROAPVMW-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 420.56, ALogP 3.9, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(OC)cc21
InChIKey: WVQLFBCBFOFRHN-PYCFMQQDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 436.56, ALogP 3.6, HBA 4, HBD 3, PSA 86.46, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)c1nc(N)c(C(=O)NCCC(=O)N2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)nc1N
InChIKey: GMECKBIBYMNMBA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 766.76, ALogP 2.32, HBA 13, HBD 6, PSA 258.26, QED 0.12
Compound (SMILES): Nc1nc(C(=O)N2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)c(N)nc1C(=O)N1CCCC1
InChIKey: JASUYRSWGSPWAS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 693.66, ALogP 2.52, HBA 12, HBD 4, PSA 220.37, QED 0.2
Compound (SMILES): CN(C)c1ncc(N2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)nc1C#N
InChIKey: LVPLMOLWCRLVEQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 606.58, ALogP 3.42, HBA 11, HBD 2, PSA 157.98, QED 0.29
Compound (SMILES): N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: GWRAQHGIJHUVNF-QNGWXLTQSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorescence plate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 946.91, ALogP 5.92, HBA 14, HBD 6, PSA 253.35, QED 0.03
Compound (SMILES): CCc1ccc(Cc2ccccc2N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NKBTTXGLUDZZEY-YMQHIKHWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 373.45, ALogP 1.05, HBA 6, HBD 5, PSA 102.18, QED 0.52
Compound (SMILES): CCc1ccc(Cc2cnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: NRZGGLCWWTUGJQ-UYTYNIKBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 348.4, ALogP 0.01, HBA 7, HBD 4, PSA 107.97, QED 0.61
Compound (SMILES): CCc1ccc(Cc2ccc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: AIGYAPPGIXCREG-XIKSMUEASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.42, ALogP -0.03, HBA 7, HBD 4, PSA 112.15, QED 0.58
Compound (SMILES): CCc1ccc(Cc2cccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)cc1
InChIKey: MCLHXKDRJXTRDS-BFMVXSJESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 6671 nM (pChEMBL 5.179999828338623)
Descriptors: MW 375.42, ALogP -0.03, HBA 7, HBD 4, PSA 112.15, QED 0.58
Compound (SMILES): CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIKey: KOKVBPPBCOHJCU-XNBWIAOKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 397.47, ALogP 1.77, HBA 6, HBD 4, PSA 95.08, QED 0.53
Compound (SMILES): CCc1ccc(Cc2c3ccccc3nn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: DDIMTYMXZBVVRO-QMCAAQAGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.46, ALogP 1.16, HBA 7, HBD 4, PSA 107.97, QED 0.51
Compound (SMILES): CCc1ccc(Cc2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIKey: WUSKPTBDYYQNGS-QMCAAQAGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as [14-C]AMG uptake preincubated for 10 mins followed by [14-C]AMG addition measured after 120 mins by liquid scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.46, ALogP 1.16, HBA 7, HBD 4, PSA 107.97, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]nc(C)c3c2)c1
InChIKey: YFBPGSDPFRCNOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human NEK2alpha in presence of 50 uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.3, ALogP 2.89, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CC(=O)Nc1nccc(-c2c(-c3ccccc3)noc2C)n1
InChIKey: ZXRPUDIWHVWKAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha MAPK in presence of 50 uM ATP
Measurement: IC50 = 2042 nM (pChEMBL 5.690000057220459)
Descriptors: MW 294.31, ALogP 3.07, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C1C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIKey: NVNSXBXKNMWKEJ-UHFFFAOYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.52, ALogP 5.6, HBA 6, HBD 0, PSA 96.9, QED 0.12
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F.Cl
InChIKey: OWQFAUOQRRIFLB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant GST-tagged FAK catalytic domain region (amino acids 411-686) (unknown origin) expressed in Sf9 cells after 5 mins
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.51, ALogP 4.79, HBA 7, HBD 3, PSA 87.75, QED 0.43
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.O=S(=O)(O)c1ccccc1
InChIKey: LKLWTLXTOVZFAE-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.5, ALogP 3.14, HBA 8, HBD 3, PSA 129.21, QED 0.44
Compound (SMILES): NC(=O)c1cccc(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: QKYUJBOBNZCFTI-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 sf9 cells after 60 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.39, ALogP 2.88, HBA 4, HBD 2, PSA 78.67, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(-c4cnco4)cc3)nn2)CC1
InChIKey: TYJMYUYKJNIAGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from cloned human dopamine D4 receptor
Measurement: Ki = 426.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.57, ALogP 4.21, HBA 8, HBD 0, PSA 72.45, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3cccnc3)nn2)CC1
InChIKey: HUFKKUQWYKMUNC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from cloned human dopamine D4 receptor
Measurement: Ki = 1898.2 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.51, ALogP 2.95, HBA 7, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(N)cc3)nn2)CC1
InChIKey: XVXBOIQGBDSZFQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from cloned human dopamine D4 receptor
Measurement: Ki = 532.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 406.53, ALogP 3.14, HBA 7, HBD 1, PSA 72.44, QED 0.46
Compound (SMILES): COc1ccc(-c2cn(CCCCN3CCN(c4ccccc4OC)CC3)nn2)cc1
InChIKey: HJOOPOPFMHOXPP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from cloned human dopamine D4 receptor
Measurement: Ki = 394.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.55, ALogP 3.56, HBA 7, HBD 0, PSA 55.65, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(Br)cc3)nn2)CC1
InChIKey: JVNXUQVOPMMEKB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from cloned human dopamine D4 receptor
Measurement: Ki = 386.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.42, ALogP 4.32, HBA 6, HBD 0, PSA 46.42, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(-c3ccccc3)nn2)CC1
InChIKey: YIYVRBYUJQVAJR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-spiperone from cloned human dopamine D4 receptor
Measurement: Ki = 639.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 391.52, ALogP 3.56, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(S(=O)(=O)NCCc5ccccc5)cc4)nn3)cc2o1
InChIKey: IXVIDNXTADRNPP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 502.55, ALogP 3.47, HBA 8, HBD 1, PSA 116.32, QED 0.31
Compound (SMILES): O=c1cc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)c2ccccc2o1
InChIKey: QAXRFKYYZCGJHU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 502.55, ALogP 3.47, HBA 8, HBD 1, PSA 116.32, QED 0.31
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(-c4ccccc4)nn3)cc2)cc1OC
InChIKey: RSOKIRQMDPRBDI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 464.55, ALogP 3.47, HBA 7, HBD 1, PSA 95.34, QED 0.41
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(COc4ccc([N+](=O)[O-])cc4)nn3)cc2)cc1OC
InChIKey: USZXNEVVILHLLG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 539.57, ALogP 3.29, HBA 10, HBD 1, PSA 147.71, QED 0.21
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: IJTGVIXDQRDGIZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.5, ALogP 3.46, HBA 5, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(COc3ccccc3)nn2)cc1
InChIKey: SNNXFDZQWUQKPJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 434.52, ALogP 3.37, HBA 6, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(COc3cccc4ccccc34)nn2)cc1
InChIKey: JWDAIZNHIQKFOL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 484.58, ALogP 4.52, HBA 6, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(-n2cc(COc3ccc4ccccc4c3)nn2)cc1
InChIKey: VHJHPNDJOACRFO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.58, ALogP 4.52, HBA 6, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1
InChIKey: KUKAYNWIDWBUEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.55, ALogP 3.68, HBA 6, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): O=Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1
InChIKey: BQUDWYIZVPCXGH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.53, ALogP 3.18, HBA 7, HBD 1, PSA 103.18, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1
InChIKey: JXAJMHIKIOGJBV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 479.52, ALogP 3.28, HBA 8, HBD 1, PSA 129.25, QED 0.27
Compound (SMILES): Cc1ccccc1OCc1cn(-c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)nn1
InChIKey: HVVQRSSFPZKKAG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.55, ALogP 3.68, HBA 6, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(SCc2ccccc2)c2nonc12
InChIKey: XEAGLFCHDKJWSY-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.3, ALogP 3.42, HBA 6, HBD 0, PSA 82.06, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccccc2)c2nonc12
InChIKey: OSZUOJOLBOOODG-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 273.27, ALogP 3.28, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)c2nonc12
InChIKey: ZJIWLIYXWOPEDX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 291.26, ALogP 3.42, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)CCN(C(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: TZSIYMYOTFJIHZ-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase, chloroplastic (SINGLE PROTEIN), Pisum sativum
UniProt: P30124
Assay: Inhibition of Pisum sativum PBGS using 5-ALA as substrate
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.36, ALogP 4.15, HBA 3, HBD 1, PSA 70.5, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)cs1
InChIKey: PZHUPHYFDBYWCQ-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Homo sapiens
UniProt: P13716
Assay: Inhibition of human ALADH after 20 mins
Measurement: IC50 = 99700 nM (pChEMBL 4)
Descriptors: MW 283.15, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)cs1
InChIKey: LNGAFEJENIBSLI-UHFFFAOYSA-N
Target: Delta-aminolevulinic acid dehydratase (SINGLE PROTEIN), Homo sapiens
UniProt: P13716
Assay: Inhibition of human ALADH after 20 mins
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 238.69, ALogP 3.77, HBA 2, HBD 1, PSA 37.3, QED 0.86