lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)c(Cl)cc21
InChIKey: YQANXIRXDIEGFS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 387.74, ALogP 3.13, HBA 5, HBD 3, PSA 114.51, QED 0.47
Compound (SMILES): OCCOc1ccc(O)c2ccccc12
InChIKey: PABAILNRYWRUQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.22, ALogP 1.92, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): O=C1CC(C2CCN(CCc3ccccc3)CC2)Oc2ccccc21
InChIKey: DPYSIQOGDICBEW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell membrane
Measurement: Ki = 0.1096 nM (pChEMBL 9.960000038146973)
Descriptors: MW 335.45, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CC1
InChIKey: DXNHZHONQZWSAR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.28, ALogP 2.09, HBA 5, HBD 3, PSA 114.51, QED 0.5
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: DMTKKVPOZJHNII-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.31, ALogP 3.75, HBA 5, HBD 3, PSA 114.51, QED 0.33
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Cl)ccc21
InChIKey: NLMLWNQVPDVGOC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.75, ALogP 2.99, HBA 5, HBD 3, PSA 114.51, QED 0.48
Compound (SMILES): COc1ccc(N)c2ccccc12
InChIKey: JVMUPDOMGALPOW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 173.21, ALogP 2.43, HBA 2, HBD 1, PSA 35.25, QED 0.67
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CCC1
InChIKey: ZUIWJNYDGPUYDC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.31, ALogP 2.48, HBA 5, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(-c2ccccc2)cc1
InChIKey: LLQDYJGVVIZDCK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.42, ALogP 4.4, HBA 5, HBD 3, PSA 114.51, QED 0.27
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ccc(Cl)c21
InChIKey: KHRFOVWWZXOPTG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.75, ALogP 2.99, HBA 5, HBD 3, PSA 114.51, QED 0.48
Compound (SMILES): CCCNc1ccc(O)c2ccccc12
InChIKey: FDQDPQDUXWRNKT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 201.27, ALogP 3.37, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CC(C)Nc1ccc(O)c2ccccc12
InChIKey: TWBKFLLEYLZFHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 201.27, ALogP 3.37, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)ccc21
InChIKey: MTUMCLRMYWSPEG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.2, ALogP 3.1, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(Br)c(Cl)c(Cl)c21
InChIKey: MTFFFWHIQMRUKL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.09, ALogP 4.41, HBA 5, HBD 3, PSA 114.51, QED 0.29
Compound (SMILES): C=Cc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: WRWNMZPPHNXTNP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.33, ALogP 3.12, HBA 5, HBD 3, PSA 114.51, QED 0.46
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCO)c21
InChIKey: OXCXRNSTZLBRCN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.37, ALogP 2.4, HBA 6, HBD 4, PSA 134.74, QED 0.35
Compound (SMILES): CC(C)(C)Nc1ccc(O)c2ccccc12
InChIKey: YZPHFECVIINFFI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 215.3, ALogP 3.76, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of kynurenine production using L-tryptophan as substrate after 1 hr by fluorescence assay relative to control
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-JYJNAYRXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin-mediated cell adhesion in human SK-MEL-24 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccoc1
InChIKey: IWAQNESRKRXIAN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 359.28, ALogP 2.32, HBA 6, HBD 3, PSA 127.65, QED 0.38
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ccc(Br)c21
InChIKey: SKTIROKULVBVHC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.2, ALogP 3.1, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCN(C)C)c21
InChIKey: YHLNHQYFWQHMDO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.44, ALogP 2.97, HBA 6, HBD 3, PSA 117.75, QED 0.37
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCCCl)c21
InChIKey: SRZGOICFOXLMKD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.84, ALogP 4.04, HBA 5, HBD 3, PSA 114.51, QED 0.21
Compound (SMILES): CC(C)CNc1ccc(O)c2ccccc12
InChIKey: CVCVCGFWHZQVHE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.3, ALogP 3.61, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): C[C@@H](N)C(=O)Nc1ccc(O)c2ccccc12
InChIKey: STJNNZLBPOZPJR-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.27, ALogP 1.83, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC1CCCC1
InChIKey: OPEAKWUBZWEFEN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.34, ALogP 2.87, HBA 5, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(C3CC3)c21
InChIKey: SMHGGPUELUHOHO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.36, ALogP 3.35, HBA 5, HBD 3, PSA 114.51, QED 0.45
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccccc3)c21
InChIKey: LXNILWSFMKYWNX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.39, ALogP 4.14, HBA 5, HBD 3, PSA 114.51, QED 0.32
Compound (SMILES): COC1=C(OC)C(=O)C(/C=C(\C)C(=O)O)=C(C)C1=O
InChIKey: HLCWUWGXJOLZGX-AATRIKPKSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.25, ALogP 0.99, HBA 5, HBD 1, PSA 89.9, QED 0.6
Compound (SMILES): CCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIKey: GBNXKHQESXVNDQ-CSKARUKUSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.33, ALogP 2.16, HBA 5, HBD 1, PSA 89.9, QED 0.57
Compound (SMILES): COC1=C(OC)C(=O)C(/C=C(\C)C(=O)O)=C(Cl)C1=O
InChIKey: OHKQMHRSFNOLKN-SNAWJCMRSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.67, ALogP 1.17, HBA 5, HBD 1, PSA 89.9, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WKHIVWYTXPAZBT-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 428.4, ALogP 2.21, HBA 8, HBD 1, PSA 126.23, QED 0.42
Compound (SMILES): COCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIKey: ZDFOSCZUXJXZCO-VQHVLOKHSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.3, ALogP 1.01, HBA 6, HBD 1, PSA 99.13, QED 0.55
Compound (SMILES): COCC/C(=C\C1=C(Br)C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: PZOLWDZZGGDBTK-CMDGGOBGSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.18, ALogP 2.76, HBA 4, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): C/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCO
InChIKey: DGFXFRQPPPIIRM-CMDGGOBGSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.74, ALogP 1.61, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): O=C(O)CCC1=C(Br)C(=O)c2ccccc2C1=O
InChIKey: PAXRXPDEPNCTHI-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.11, ALogP 2.58, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)NCCO
InChIKey: RFIMBOGWNPAZFN-BMRADRMJSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 3.13, HBA 6, HBD 2, PSA 101.93, QED 0.25
Compound (SMILES): C/C(=C\C1=CC(=O)c2ccccc2C1=O)C(=O)O
InChIKey: RHWRWEWZESPYTH-SOFGYWHQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 242.23, ALogP 2.02, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1O
InChIKey: ZFKPOGMAKBXHRD-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 399.4, ALogP 2.01, HBA 7, HBD 2, PSA 103.32, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc(O)c1
InChIKey: LDDIYJNLPBJCKS-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.4, ALogP 2.01, HBA 7, HBD 2, PSA 103.32, QED 0.74
Compound (SMILES): CC1=C(/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O
InChIKey: AEPJFBXBUVEASX-BQYQJAHWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.26, ALogP 2.41, HBA 3, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc(O)cc1
InChIKey: LAXVOEZLYBXGCB-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 399.4, ALogP 2.01, HBA 7, HBD 2, PSA 103.32, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: IXCZMWQATLZRCH-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.4, ALogP 2.21, HBA 8, HBD 1, PSA 126.23, QED 0.42
Compound (SMILES): Nc1ccccc1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: NUAYGDKUFSIFPR-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.42, ALogP 1.89, HBA 7, HBD 2, PSA 109.11, QED 0.58
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2307 nM (pChEMBL 5.639999866485596)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Nc1cccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)c1
InChIKey: QJXULLORGAAHFJ-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.42, ALogP 1.89, HBA 7, HBD 2, PSA 109.11, QED 0.58
Compound (SMILES): Nc1ccc(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3OC(=O)NCc2ccccc2)cc1
InChIKey: NTWRXNFIJQOCKA-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 398.42, ALogP 1.89, HBA 7, HBD 2, PSA 109.11, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): O=Nc1ccccc1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: JOJCTYUZYGOZAD-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.4, ALogP 2.7, HBA 8, HBD 1, PSA 112.52, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: XMIPVPSZMVVUST-IYWMVGAKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 397.43, ALogP 2.61, HBA 6, HBD 1, PSA 83.09, QED 0.78
Compound (SMILES): COC1=C(/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ZFQGKMZVCFCXCS-BQYQJAHWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.26, ALogP 2, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): CSC1=C(/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O
InChIKey: RKFDRMYMLVKUQW-BQYQJAHWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.32, ALogP 2.71, HBA 4, HBD 1, PSA 71.44, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: QPYAYFHGPCRUDB-FCGDIQPGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.4, ALogP 2.21, HBA 8, HBD 1, PSA 126.23, QED 0.42
Compound (SMILES): CCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1O
InChIKey: ZPHMUBHWMODXPK-XJFOESAGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 337.33, ALogP 0.83, HBA 7, HBD 2, PSA 103.32, QED 0.78
Compound (SMILES): CN(C)C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1O
InChIKey: PWSNYVQYYBYLOQ-XJFOESAGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 337.33, ALogP 0.78, HBA 7, HBD 1, PSA 94.53, QED 0.81
Compound (SMILES): CCCCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1
InChIKey: OPBYIALTDBGBEL-QKPAOTATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.38, ALogP 1.9, HBA 6, HBD 1, PSA 83.09, QED 0.62
Compound (SMILES): C/C(=C\C1=C(F)C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: NVBQFYMTJRPSBK-VOTSOKGWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.22, ALogP 2.32, HBA 3, HBD 1, PSA 71.44, QED 0.83
Compound (SMILES): C/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: IEEMCGPTKHURAP-VOTSOKGWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.67, ALogP 2.59, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): CCN(CC)C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1O
InChIKey: PMKRTOYOPPPWAY-QKPAOTATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 2609 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.38, ALogP 1.56, HBA 7, HBD 1, PSA 94.53, QED 0.79
Compound (SMILES): C/C(=C/C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: IEEMCGPTKHURAP-SREVYHEPSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.67, ALogP 2.59, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)N1CCOCC1)c1ccccc1O
InChIKey: ARRUAHVIUMGOSR-QKPAOTATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human liver microsomes
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.37, ALogP 0.55, HBA 8, HBD 1, PSA 103.76, QED 0.76
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C/C(=C\C1=C(Br)C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: LSCQPAIZASUDIA-VOTSOKGWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.13, ALogP 2.75, HBA 3, HBD 1, PSA 71.44, QED 0.85
Compound (SMILES): Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChIKey: IKENVDNFQMCRTR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 498.59, ALogP 6.51, HBA 3, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
InChIKey: AALSSIXXBDPENJ-FYWRMAATSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Binding affinity to APE1 (unknown origin) by SPR assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 378.47, ALogP 4.11, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): COC1=C(OC)C(=O)C(/C=C/C(=O)O)=C(C)C1=O
InChIKey: BVOXIJQPAWRFGN-SNAWJCMRSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.22, ALogP 0.6, HBA 5, HBD 1, PSA 89.9, QED 0.58
Compound (SMILES): COCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: OSZMYRFTOIHMIO-PKNBQFBNSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.31, ALogP 2.43, HBA 4, HBD 1, PSA 80.67, QED 0.84
Compound (SMILES): COCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
InChIKey: ZRDFYMOUIUGIMY-CMDGGOBGSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.73, ALogP 2.61, HBA 4, HBD 1, PSA 80.67, QED 0.84
Compound (SMILES): CN1C(=O)CC[C@H]1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Agonist activity at alpha4beta2 nAChR in rat frontal cortex membrane
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA expressed in Escherichia coli BL21(lambdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): O=C(O)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: PHZDRQUKVAZUCA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.37, ALogP 2.82, HBA 5, HBD 1, PSA 73.74, QED 0.88
Compound (SMILES): CCCN(Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1)C1CCCC1
InChIKey: BOARZXXEVHEYOO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 462.61, ALogP 5.96, HBA 4, HBD 0, PSA 34.47, QED 0.35
Compound (SMILES): CCCN(CC)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: GENDZOSEUQAVRG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 422.54, ALogP 5.04, HBA 4, HBD 0, PSA 34.47, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2cc(O)ccc2c1)C(N)=O
InChIKey: DLOCVLGKPMETOO-PFBJBMPXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 627.71, ALogP 0.57, HBA 7, HBD 9, PSA 241.2, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc2c(c1)OCO2)C(N)=O
InChIKey: JHFQXGKRYPWBNG-ZDOICQRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 631.69, ALogP -0.16, HBA 8, HBD 8, PSA 239.43, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccc2c1OCO2)C(N)=O
InChIKey: XLRDDIVPVKGCSM-SMIHKQSGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 633.71, ALogP -0.24, HBA 8, HBD 8, PSA 239.43, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(F)cc1F)C(N)=O
InChIKey: RJVMIMYECFLWOD-DJZHUYDLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 623.67, ALogP 0.39, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccnc1)C(N)=O
InChIKey: HDXPWDNKBCBFCM-SMIHKQSGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 590.69, ALogP -0.57, HBA 7, HBD 8, PSA 233.86, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1c[nH]cn1)C(N)=O
InChIKey: UXEANADRNJPXAY-VSKRKVRLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 579.67, ALogP -1.25, HBA 7, HBD 9, PSA 249.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C(F)=C/c1ccccc1)C(N)=O
InChIKey: VORCDWUGXBEFDJ-OJGSOMIXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 605.68, ALogP 0.41, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: DNRIVOCYBHKOPB-DWBRCIAUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 628.69, ALogP -0.29, HBA 8, HBD 9, PSA 264.99, QED 0.03
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: YRRSGAOLFCVSOV-ULPUTHISSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 644.74, ALogP -0.42, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C/C=C/c1ccccc1)C(N)=O
InChIKey: KVHVZQKGTVCTQW-SGNAOXBASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 601.71, ALogP 0.5, HBA 6, HBD 8, PSA 220.97, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)c1ccccc1)C(N)=O
InChIKey: PLXFBHOHFXMKET-SDHSZQHLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 617.71, ALogP 0.06, HBA 7, HBD 8, PSA 238.04, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: GCGOAZRZURMILC-SDHSZQHLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 635.7, ALogP 0.2, HBA 7, HBD 8, PSA 238.04, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C=C/c1ccccc1)C(N)=O
InChIKey: RHOWSTRIYYLBAZ-UWMJZSKHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 613.72, ALogP 0.67, HBA 6, HBD 8, PSA 220.97, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(N)=O
InChIKey: ULZMJZCJOFMASA-IEBLYCLDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 657.73, ALogP 0.4, HBA 8, HBD 8, PSA 239.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCc1ccc2c(c1)OCO2)C(N)=O
InChIKey: XCKTVJBOBVHJMA-CYXNTTPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 661.76, ALogP 0.54, HBA 8, HBD 8, PSA 239.43, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2c(c1)OCO2)C(N)=O
InChIKey: HTPHOYZWPBUSID-VSKRKVRLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity against mouse MC1R
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 605.66, ALogP -0.56, HBA 8, HBD 8, PSA 239.43, QED 0.06
Compound (SMILES): CN(C(=O)c1ccccc1)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: XYYDUHNDMZDPKL-UZVDJONISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.54, ALogP 1.63, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): O=C(NCCC1CC1)c1csc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIKey: SVFVZNVYUULDQT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.5, ALogP 3.65, HBA 5, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): O=C(NCCC1CC1)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIKey: RPADJYKPZDPTIU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA from 9,10-3H-steroyl-CoA
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 452.5, ALogP 3.65, HBA 5, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CN[C@@H](C)CN1CCC(c2cc(C)c3nc(-c4cccnc4OC)[nH]c3c2)CC1
InChIKey: STCUMBIMJUZLIA-INIZCTEOSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 393.54, ALogP 3.73, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CN[C@H](C)CN1CCC(c2cc(C)c3nc(-c4cccnc4OC)[nH]c3c2)CC1
InChIKey: STCUMBIMJUZLIA-MRXNPFEDSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 393.54, ALogP 3.73, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CCCN(C)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: OCWYCPGJMYIAHR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 408.52, ALogP 4.65, HBA 4, HBD 0, PSA 34.47, QED 0.49
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KSBCPHOBEZMZNM-FHWLQOOXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 445.52, ALogP 0.37, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): CN1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: FQSNZGGDFVIKEV-UFYCRDLUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 457.53, ALogP 0.54, HBA 7, HBD 2, PSA 105.66, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: ZLUIJMJNGMMQKT-CCLHPLFOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 497.04, ALogP 6.48, HBA 4, HBD 2, PSA 77.81, QED 0.29
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(OC)cc1OC
InChIKey: VOEAAPYZAXMOKZ-JLHYYAGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.46, ALogP 5.07, HBA 4, HBD 0, PSA 44.76, QED 0.37
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: OCXBYYNZEUUCEO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.46, ALogP 2.99, HBA 5, HBD 1, PSA 78.43, QED 0.74
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(F)cc1)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZEMSDMAAJVTNSU-SLXDEKLDSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in HL60 cells by flow cytometry
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 696.76, ALogP 2.94, HBA 13, HBD 5, PSA 206.66, QED 0.06
Compound (SMILES): O=C(CCCCCNC(=O)c1cccc(I)c1)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CJQJDNQJPCHEES-SLXDEKLDSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of SAENTA-fluorescein from human ENT1 in HL60 cells by flow cytometry
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 804.67, ALogP 3.41, HBA 13, HBD 5, PSA 206.66, QED 0.05
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HNQFIUIKKNSDAO-XUZLZKRQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to human ENT1 in HL60 cells by flow cytometry
Measurement: Kd = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 934.99, ALogP 4.81, HBA 18, HBD 7, PSA 282.65, QED 0.03
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccon1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: PKVJUDOXBGBENL-HRAATJIYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from recombinant human CB1 receptor expressed in CHO cells
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 436.94, ALogP 4.92, HBA 5, HBD 2, PSA 90.95, QED 0.52
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1O
InChIKey: QBVDXXCVECCUBN-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.44, ALogP 4.69, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): CNCCN1CCC(c2cc(C)c3[nH]c(-c4c(F)cccc4OC)nc3c2)CC1
InChIKey: ZLRRUTKULBYBCH-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 396.51, ALogP 4.08, HBA 4, HBD 2, PSA 53.18, QED 0.66
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: ANCFKYJMXNMYNZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1-c1cccc(OCCN2CCCC2)c1
InChIKey: YAXYIJYIERUQSL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1OC(C)=O
InChIKey: HRYQBLTWLTVTCS-JLHYYAGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.48, ALogP 4.91, HBA 6, HBD 0, PSA 78.9, QED 0.2
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccnc4OC)nc3c2)CC1
InChIKey: OTBWCISHRYYXTG-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 assessed as inhibition of histone3 methylation
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 365.48, ALogP 3.03, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1Cc1cccc(OCCN2CCCC2)c1
InChIKey: OSPOQVAMMNQZQR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 422.5, ALogP 4.09, HBA 5, HBD 0, PSA 43.7, QED 0.52
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: YYCDRZDDLBLWPS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 394.49, ALogP 4.31, HBA 4, HBD 1, PSA 43.26, QED 0.52
Compound (SMILES): CCCN(CCOC)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: ZEZPCEMQMYMPCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCH1R expressed on CHOK1 cell membrane
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 452.57, ALogP 4.67, HBA 5, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: RTBFVYBTGAGBSP-FYQYPFLCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 440.54, ALogP 1.41, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YDJAXPJDHWQNLF-YPJRHXLCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 442.52, ALogP 1.39, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCC(F)(F)C2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JOTYZMGPCUSZKL-FHWLQOOXSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.53, ALogP 1.01, HBA 7, HBD 2, PSA 105.66, QED 0.47
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PDNKMRBXZXHUFT-ACRUOGEOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 473.57, ALogP 1.15, HBA 7, HBD 2, PSA 105.66, QED 0.5