lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NC1CCC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: NIZOJDGLQSFHGZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 527.76, ALogP 6.51, HBA 2, HBD 4, PSA 98, QED 0.18
Compound (SMILES): N=C(N)NC1CCC(CC2CCC(N(C/C=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: PPWNEDOFJSFQAR-JXMROGBWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 553.8, ALogP 7.02, HBA 2, HBD 4, PSA 98, QED 0.15
Compound (SMILES): NCc1cccc(CN(Cc2ccc3ccccc3c2)C(=O)CCCc2c[nH]c3ccccc23)c1
InChIKey: PNANAACSOMWZPA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 461.61, ALogP 6.33, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NCc1cccc(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)c1
InChIKey: CBGMYMPDXRUKPX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.55, ALogP 5.18, HBA 2, HBD 2, PSA 62.12, QED 0.4
Compound (SMILES): NCc1ccc(CN(Cc2ccc3ccccc3c2)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: LBRUFMGBRCJUOL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.61, ALogP 6.33, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NCc1ccc(CN(C/C=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: ANPURGCLFHDOSR-JXMROGBWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 437.59, ALogP 5.69, HBA 2, HBD 2, PSA 62.12, QED 0.33
Compound (SMILES): CC1CC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C(C)C2)CCC1N
InChIKey: XUJDLIZJTLPXCX-VAMRJTSQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 574.25, ALogP 8.56, HBA 2, HBD 2, PSA 62.12, QED 0.26
Compound (SMILES): CC1CC(CC2CCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C(C)C2)CCC1N
InChIKey: IKLPEMFMSKFWMF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 513.77, ALogP 7.48, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): NCCCN1CCN(CCCN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: JVESEOWTESJOMA-NFFVHWSESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 536.16, ALogP 4.96, HBA 4, HBD 2, PSA 68.6, QED 0.31
Compound (SMILES): NCCCN1CCN(CCCN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: OXRIVEVBBIWWPP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.68, ALogP 3.88, HBA 4, HBD 2, PSA 68.6, QED 0.39
Compound (SMILES): Cc1ccc2c(NCC(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cccc2n1
InChIKey: DHLZHFIJSYWCJK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 428.5, ALogP 5.93, HBA 3, HBD 2, PSA 45.15, QED 0.53
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)N[C@H]2CC[C@H](N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: DDUMCIJNSSKECV-PCYFZWJMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): NC1CCCC(NC(=O)N[C@H]2CC[C@H](N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)C1
InChIKey: WXQHDORJTMLOBE-UMAAXOCLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): N[C@H]1CC[C@H](N(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: IQAHMMYQTATAQI-JBQZESRLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 450.03, ALogP 5.87, HBA 2, HBD 2, PSA 62.12, QED 0.45
Compound (SMILES): CC1(CC(O)(CNc2cccc3ncccc23)C(F)(F)F)CCCc2ccccc21
InChIKey: IDXIGNMGABVLIG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 414.47, ALogP 5.62, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: NBHBJMAKRVXUPR-HZCBDIJESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.54, ALogP 4.79, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): NCC1CCC(CN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: FNSWPCQCHDBPLU-ONUIUJJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.08, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCC1CCC(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIKey: JYJMXNAOFVREBW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 417.6, ALogP 5.28, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)CC1
InChIKey: OBJKZHLLDXOKJG-JZVRUGAESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)C1
InChIKey: HGTDWWCHSJRKSY-XHPQRKPJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 590.21, ALogP 6.48, HBA 3, HBD 4, PSA 103.25, QED 0.22
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C2)C1
InChIKey: MZAFRLYMPQCVGG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 529.73, ALogP 5.4, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): NC1CCCC(NC(=O)NC2CCCC(N(Cc3ccccc3)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)C2)C1
InChIKey: SITGVIABEDNZGQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 635.85, ALogP 6.7, HBA 4, HBD 5, PSA 123.48, QED 0.13
Compound (SMILES): NC1CCCC(N(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: NSMZJUKYUMIAJD-JWGURIENSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.03, ALogP 5.87, HBA 2, HBD 2, PSA 62.12, QED 0.45
Compound (SMILES): NC1CCCC(N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: PWHUNEYTGAIZLZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.54, ALogP 4.79, HBA 2, HBD 2, PSA 62.12, QED 0.61
Compound (SMILES): CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: WMWTYOKRWGGJOA-CENSZEJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine amino transferase
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 500.58, ALogP 4.43, HBA 6, HBD 1, PSA 80.67, QED 0.58
Compound (SMILES): NCC1CCCC(CN(C/C(Cl)=C/c2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: VCADRGFZMDROFP-ONUIUJJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 478.08, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCC1CCCC(CN(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1
InChIKey: MVOCLUVYCDHXAF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.6, ALogP 5.28, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): NC(=O)c1cccc(Oc2ccc(CCNCc3ccccc3)cc2)n1
InChIKey: JKDWSAGAQLISRL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 643.47 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccnc(Oc2ccc(CCNCc3ccccc3)cc2)c1
InChIKey: NUSBHKDYEXEWSI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1cccnc1Oc1ccc(CCNCc2ccccc2)cc1
InChIKey: GVUCSVIJHDIURV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): N#Cc1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: LGMZXAZJPCBJEF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 329.4, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.66
Compound (SMILES): NCc1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: LYBVJRGNHGNDMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 333.44, ALogP 3.66, HBA 4, HBD 2, PSA 60.17, QED 0.62
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1
InChIKey: MEZNEFBHBAMFKU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.4, ALogP 3.9, HBA 4, HBD 2, PSA 71.45, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: IHBJOGHZHLNOBK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.47, ALogP 2.85, HBA 5, HBD 2, PSA 94.31, QED 0.58
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: ZTROKUVCIXKYCV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 214.73 nM (pChEMBL 6.670000076293945)
Descriptors: MW 346.43, ALogP 3.49, HBA 4, HBD 3, PSA 84.02, QED 0.33
Compound (SMILES): CNC(=N)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: VVCARAZTUNHWPO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 3458.36 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.46, ALogP 3.75, HBA 4, HBD 3, PSA 70.03, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: PYVSBJWAXXPDJO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 718.45 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.45, ALogP 3.57, HBA 4, HBD 2, PSA 63.25, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: NEFLZELJPCFSHM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 673.58 nM (pChEMBL 6.170000076293945)
Descriptors: MW 375.47, ALogP 3.96, HBA 4, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1
InChIKey: ATDZZSMIODIYKR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 2414.41 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.5, ALogP 4.34, HBA 4, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): O=C(c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)nc1)N1CCCCC1
InChIKey: ZCMKIWCTOBBNBE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 389.49 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.54, ALogP 4.83, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCNCCc3ccccc3)cc2)nc1
InChIKey: DGWBMEUDKKFNMO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 128.07 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.45, ALogP 3.35, HBA 4, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCNCCCc3ccccc3)cc2)nc1
InChIKey: UYFWGELDZOXVCH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 211.63 nM (pChEMBL 6.670000076293945)
Descriptors: MW 375.47, ALogP 3.74, HBA 4, HBD 2, PSA 77.24, QED 0.53
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCCNCc3ccccc3)cc2)nc1
InChIKey: FZBJOVYOONJNIG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 495.99 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.45, ALogP 3.7, HBA 4, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CCCNc3ccccc3)cc2)nc1
InChIKey: SRJCZIVRZNUHTA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.02, HBA 4, HBD 2, PSA 77.24, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(NCCCc3ccccc3)cc2)nc1
InChIKey: FKWWWOZRPGLWKZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.02, HBA 4, HBD 2, PSA 77.24, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCc3ccccc3)cc2)nc1
InChIKey: LUBVSQAMVPXMBJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 54.15 nM (pChEMBL 7.269999980926514)
Descriptors: MW 333.39, ALogP 3.26, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)cc1
InChIKey: FARQYUHOSNLRKV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 346.43, ALogP 3.91, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2)cn1
InChIKey: RDWUBDSRHFANBO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C)cc2)cc1O
InChIKey: BBINOZROCFCGOR-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.46, ALogP 6.09, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(-c2cccc3ccccc23)cc1O
InChIKey: VEVIHFDYDQIEBJ-GWQXNCQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.49, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCC2)cc1O
InChIKey: WQDDSZLDQAHIIF-QRWMCTBCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.46, ALogP 5.45, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCCC2)cc1O
InChIKey: OEQJXSVWDWNCHK-MUMRKEEXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.49, ALogP 5.84, HBA 3, HBD 2, PSA 64.25, QED 0.67
Compound (SMILES): CCCCNC(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChIKey: IIEMZQTXNZURFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 355.22, ALogP 5.07, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CN(C)C(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChIKey: MVRFMYSPMZAEMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.17, ALogP 4.24, HBA 4, HBD 0, PSA 51.66, QED 0.85
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O
InChIKey: LVEVTMWLRZZDCH-BPGUCPLFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 432.7, ALogP 7.72, HBA 4, HBD 2, PSA 40.46, QED 0.33
Compound (SMILES): O=C(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)N1CCOCC1
InChIKey: UPPMSRKAZZTSHB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.2, ALogP 4.01, HBA 5, HBD 0, PSA 60.89, QED 0.82
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)c1ccccc1
InChIKey: RLXQJLYPPVMGKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.24, ALogP 5.82, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-QRWMCTBCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)N1CCCC1
InChIKey: VEXLNIRUECRPJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.21, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2)cc1O
InChIKey: ZAIIZDMGLNYKSN-BPGUCPLFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 368.56, ALogP 7.12, HBA 2, HBD 2, PSA 40.46, QED 0.38
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIKey: TVQBJMQYIALTNU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.36, ALogP 5.11, HBA 3, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2(Cl)Cl)cc1O
InChIKey: WSOQRILWMPFFKN-ITGJCUMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.45, ALogP 7.9, HBA 2, HBD 2, PSA 40.46, QED 0.25
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)CC2(Br)Br)cc1O
InChIKey: LCQRUXOJEOLVTI-ITGJCUMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.35, ALogP 8.21, HBA 2, HBD 2, PSA 40.46, QED 0.2
Compound (SMILES): C=C(CCCCCC)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: FCWUHOUJFHULHQ-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 354.53, ALogP 6.99, HBA 2, HBD 1, PSA 29.46, QED 0.44
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2c(Cl)cncc2Cl)cc1)c1ccccc1
InChIKey: BZRVXOCJQXJASS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.24, ALogP 5.82, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1
InChIKey: PHKISQHLUALIPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.79, ALogP 6.18, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(Cl)cn2)cc1)c1ccccc1
InChIKey: JJDGQGUSOSXPGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.79, ALogP 5.16, HBA 4, HBD 0, PSA 51.66, QED 0.65
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1
InChIKey: PSWIRECCIGQXPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.35, ALogP 5.53, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): CN(C(=O)Oc1ccc(Nc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1
InChIKey: IXQRSRUXRGXCCW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.36, ALogP 5.48, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): CC(C)N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: QJMKFOBLMOQVGG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.33, ALogP 4.73, HBA 4, HBD 0, PSA 51.66, QED 0.8
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(C)(C)C
InChIKey: SGIYWTLEJMUMKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.36, ALogP 5.12, HBA 4, HBD 0, PSA 51.66, QED 0.75
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C1CCCCC1
InChIKey: TXENEJILJWMMLA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.39, ALogP 5.66, HBA 4, HBD 0, PSA 51.66, QED 0.67
Compound (SMILES): CN(Cc1ccccc1)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: UVYPNFHJJUENOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.37, ALogP 5.52, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: SUZQBVBRBOXZOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.4, ALogP 5.91, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCC1
InChIKey: YUPUKCAGRWWJHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.31, ALogP 4.49, HBA 4, HBD 0, PSA 51.66, QED 0.82
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1Cc2ccccc2C1
InChIKey: PXTJWGNBMUJFGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.36, ALogP 5.41, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIKey: CMEFNVYVKZNNGL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 442.42, ALogP 4.5, HBA 7, HBD 2, PSA 110.11, QED 0.39
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCc2ccccc21
InChIKey: GKQKOVPXRRKPFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.36, ALogP 5.45, HBA 4, HBD 0, PSA 51.66, QED 0.59
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCOCC1
InChIKey: JEDDDOZKQJDNDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.31, ALogP 3.72, HBA 5, HBD 0, PSA 60.89, QED 0.83
Compound (SMILES): CC1CN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC(C)O1
InChIKey: XYXBFIVPSRFTFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.37, ALogP 4.5, HBA 5, HBD 0, PSA 60.89, QED 0.76
Compound (SMILES): COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)ccc1O
InChIKey: SSUJVYSOEKAFBV-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.42, ALogP 4.21, HBA 8, HBD 3, PSA 130.34, QED 0.34
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCCC1
InChIKey: PWTSFLUGJNLKKD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 366.34, ALogP 4.88, HBA 4, HBD 0, PSA 51.66, QED 0.78
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCc2ccccc2C1
InChIKey: PBSHEWQCFOUJCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.38, ALogP 5.45, HBA 4, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCc2ccc(C(F)(F)F)cc21
InChIKey: SYHMQRMYCGFSDO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.38, ALogP 6.86, HBA 4, HBD 0, PSA 51.66, QED 0.38
Compound (SMILES): Cc1ccccc1N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: XJBZKPAZOYCEFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.37, ALogP 5.84, HBA 4, HBD 0, PSA 51.66, QED 0.55
Compound (SMILES): Cc1cccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1
InChIKey: YSYILNVKBYZTCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.37, ALogP 5.84, HBA 4, HBD 0, PSA 51.66, QED 0.55
Compound (SMILES): Cc1ccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1
InChIKey: QYRHBSXLYHHYOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.37, ALogP 5.84, HBA 4, HBD 0, PSA 51.66, QED 0.55
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1Cl
InChIKey: QKHLSHIWFRFHDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.79, ALogP 6.18, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1cccc(Cl)c1
InChIKey: AAMQCUQQLINFHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.79, ALogP 6.18, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccc(Cl)cc1
InChIKey: WIFDZDPBTTYIAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.79, ALogP 6.18, HBA 4, HBD 0, PSA 51.66, QED 0.5
Compound (SMILES): COc1ccccc1N(C)C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: HDOZSQMVAHEKMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.37, ALogP 5.54, HBA 5, HBD 0, PSA 60.89, QED 0.54
Compound (SMILES): COc1ccc(N(C)C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1
InChIKey: JFBACVAZUNNBSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.37, ALogP 5.54, HBA 5, HBD 0, PSA 60.89, QED 0.54
Compound (SMILES): CC1CCCCN1C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: SKSNFGQWBQVOEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.37, ALogP 5.27, HBA 4, HBD 0, PSA 51.66, QED 0.73
Compound (SMILES): CC1CCCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIKey: IIGYWSUEVKPLJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.37, ALogP 5.12, HBA 4, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): CC1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIKey: ICPISJSNNMUVSU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.37, ALogP 5.12, HBA 4, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(O)CC1
InChIKey: CKHKKOJRCBFWTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.34, ALogP 3.85, HBA 5, HBD 1, PSA 71.89, QED 0.87
Compound (SMILES): CC(C)C1SC(Nc2ccccc2Cl)=NC1=O
InChIKey: BDYZHMXXMQJFQU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.77, ALogP 3.41, HBA 3, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): CC(C)C1SC(Nc2ccccc2F)=NC1=O
InChIKey: OJJBBNIYQKFZDK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in presence of 3% HSA by cell based assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): Cc1ccccc1NC1=NC(=O)C(C(C)C)S1
InChIKey: WTDVJQRSTXJXKV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in presence of 3% HSA by cell based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 248.35, ALogP 3.06, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CC(C)C1SC(Nc2ccccc2C(F)(F)F)=NC1=O
InChIKey: XZKSMGYATPQENF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in presence of 3% HSA by cell based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.32, ALogP 3.77, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QKMRLEQVMNWNFD-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 489.55, ALogP 0.49, HBA 6, HBD 5, PSA 170.93, QED 0.32
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)SC1C1CCCCC1
InChIKey: CLXNATXQZSWKOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.83, ALogP 4.33, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)SC1C1CCCC1
InChIKey: JXIPHTFNPSUXSG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.81, ALogP 3.94, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=C1N=C(Nc2ccccc2F)SC1C1CCCCC1
InChIKey: LNTPIJKTSOLDCO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 292.38, ALogP 3.82, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=C1N=C(Nc2ccccc2F)SC1C1CCCC1
InChIKey: ITFSJIDPPAPJGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 278.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIKey: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.59, ALogP 1.53, HBA 5, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: NYGQATJDYMZDLT-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 543.43, ALogP 2.22, HBA 5, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-4-beta-1-mediated human Jurkat cells adhesion to VCAM
Measurement: IC50 = 4334 nM (pChEMBL 5.360000133514404)
Descriptors: MW 524.6, ALogP 2.06, HBA 5, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIKey: WVDXXZITSATFRU-YWEHKCAJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPMSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 541.18, ALogP 5.33, HBA 4, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: NICHJJOSEXYBED-AMGIVPHBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPMSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 561.6, ALogP 5.68, HBA 4, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): Cc1ccc([C@@H](CC(C)C)NC(=O)CCN(C)C)c(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)n1
InChIKey: GLNBATBKCBLDAT-JIPXPUAJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPMSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 576.61, ALogP 5.38, HBA 5, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: ULSSJYNJIZWPSB-CVRXJBIPSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Reduction of human wild type PS1-induced amyloid beta-40 level in CHO cells overexpressing human APP751 after 24 hrs by liquid phase electrochemiluminescence assay relative to control
Measurement: EC50 = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 479.48, ALogP 3, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: NBGQZFQREPIKMG-PONOSELZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: YIMHGPSYDOGBPI-YZCVQEKWSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.69, ALogP 6.27, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: YJBVHJIKNLBFDX-MQURJEHKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human recombinant N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: HMMGKOVEOFBCAU-BCDBGHSCSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.73, ALogP 6.84, HBA 4, HBD 1, PSA 80.67, QED 0.41
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c1
InChIKey: UDKHFRSECDGNEQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 371.42, ALogP 3.07, HBA 6, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): C/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1
InChIKey: OBRZQRFSJOTHEY-XDHOZWIPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.42, ALogP 3.29, HBA 3, HBD 3, PSA 62.44, QED 0.35
Compound (SMILES): C/C(=N\NC(=N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1
InChIKey: SEVVLOLBFDLICY-KEBDBYFISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.92, ALogP 3.72, HBA 6, HBD 2, PSA 85.62, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)CSC(N)=O
InChIKey: AGIYBDIJVLUNFI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.28, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIKey: RCNRKQBMFCCLRP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69