lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)C(C)C2)CCC1N
InChIKey: XUJDLIZJTLPXCX-VAMRJTSQSA-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 = 5600 nM (pChEMBL 5.25)
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 = 1700 nM (pChEMBL 5.769999980926514)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
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: Displacement of fluorescent labeled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 99000 nM (pChEMBL 4)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 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 NF-kappaB transrepression assay
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
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: Agonist activity at GR in human SW1353 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 1.09 nM (pChEMBL 8.960000038146973)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa 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)c1ccnc(Oc2ccc(CCNCc3ccccc3)cc2)c1
InChIKey: NUSBHKDYEXEWSI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa 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: 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 > 2500 nM (pChEMBL 5.6020002365112305)
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: 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 > 2500 nM (pChEMBL 5.6020002365112305)
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: 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 > 2500 nM (pChEMBL 5.6020002365112305)
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: 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 = 20.55 nM (pChEMBL 7.690000057220459)
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: 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 = 234.53 nM (pChEMBL 6.630000114440918)
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: 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 = 52.29 nM (pChEMBL 7.28000020980835)
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: 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 = 57.15 nM (pChEMBL 7.239999771118164)
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: 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 = 52.27 nM (pChEMBL 7.28000020980835)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 23.34 nM (pChEMBL 7.630000114440918)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 24.15 nM (pChEMBL 7.619999885559082)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 45.83 nM (pChEMBL 7.340000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2
InChIKey: XFZIJYAWPYEUFH-XKZIYDEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 376.89, ALogP 4.98, HBA 3, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)N2CCC1CC2
InChIKey: YLLPMBLABONSAM-XKZIYDEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 360.43, ALogP 4.46, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): OC1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2
InChIKey: KXKPQIMDGXZTDO-XKZIYDEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.9, ALogP 4.77, HBA 3, HBD 1, PSA 28.4, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: GJWSKEJCDDTARV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 576.74, ALogP 4.67, HBA 6, HBD 1, PSA 91.42, QED 0.52
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)N2CCC1CC2
InChIKey: QWFVCUFEQSHAGL-HMAPJEAMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.44, ALogP 4.33, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: AZZYTBNDKWLIQD-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 611.18, ALogP 5.32, HBA 6, HBD 1, PSA 91.42, QED 0.46
Compound (SMILES): OC1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)N2CCC1CC2
InChIKey: QSSJQRUIQVSAQK-HMAPJEAMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.46, ALogP 4.12, HBA 3, HBD 1, PSA 28.4, QED 0.77
Compound (SMILES): O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: OPEGMUOHWDCNGL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 645.2, ALogP 5.72, HBA 6, HBD 1, PSA 91.42, QED 0.32
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: OWZXHVOZRYMMLN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 615.17, ALogP 5.23, HBA 5, HBD 1, PSA 82.19, QED 0.38
Compound (SMILES): CC(C)(C)CC(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: GGZLXDQZCPDNHC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 609.21, ALogP 5.35, HBA 5, HBD 1, PSA 82.19, QED 0.44
Compound (SMILES): O=C(NCC1CCN(C(=O)NCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: ZHRDWMWOBFHRJH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 644.22, ALogP 5.3, HBA 5, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): O=C(NCC1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIKey: XFQMOGCLSPSWBG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 665.26, ALogP 4.92, HBA 6, HBD 1, PSA 99.26, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: YRGWVXKOYLUADE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 625.21, ALogP 5.71, HBA 6, HBD 1, PSA 91.42, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1
InChIKey: XRDCOVSGDBZMPB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]U2 from human UT receptor in RMS13 cells after 2.5 hrs
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 626.2, ALogP 4.23, HBA 7, HBD 1, PSA 94.66, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: FOVMHXCGSPMFTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.41, ALogP 2.57, HBA 5, HBD 3, PSA 109.98, QED 0.47
Compound (SMILES): C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C)cc2)cc1O
InChIKey: BBINOZROCFCGOR-GFOWMXPYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 374.4 nM (pChEMBL 6.429999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 221.6 nM (pChEMBL 6.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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 = 110.7 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 99.23 nM (pChEMBL 7)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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): O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KMHARQIVVWZGJD-JSSYZSAGSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 482, ALogP 3.2, HBA 7, HBD 4, PSA 112.16, QED 0.5
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 32.87 nM (pChEMBL 7.480000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 63.3 nM (pChEMBL 7.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 354.53, ALogP 6.99, HBA 2, HBD 1, PSA 29.46, QED 0.44
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Nc3cc(Cl)ccc3Cl)CC2)CC1)c1ccc(F)cc1
InChIKey: NDTPECCQNUXAEC-LBZQVFOQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.52, ALogP 5.94, HBA 4, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1)c1ccc(Cl)cc1
InChIKey: KUPGAPXCPCXKDD-WBANQOEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 543.1, ALogP 6.54, HBA 3, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Nc3cccc(C(F)(F)F)c3)CC2)CC1)c1ccc(Cl)cc1
InChIKey: OUSKSBFRBAHODU-UILWBTOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.08, ALogP 6.16, HBA 4, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(=O)(=O)c4ccc(Br)cc4)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: FCSNJXPPXJWFER-UILWBTOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 599.52, ALogP 5.39, HBA 5, HBD 1, PSA 76.44, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4ccc(Br)cc4OC)CC3)CC2)cc1
InChIKey: OWSHDISQJVVMQC-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 566.56, ALogP 4.52, HBA 6, HBD 1, PSA 71.11, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc(C#N)c4)CC3)CC2)cc1OC
InChIKey: QMBLUFIVEKJLQY-AFARHQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.68, ALogP 3.62, HBA 7, HBD 1, PSA 94.9, QED 0.55
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(=O)(=O)c4cccc(C#N)c4)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: SHWRVFAKOGFBCZ-LSNLESRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 545.63, ALogP 4.5, HBA 6, HBD 1, PSA 100.23, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4cc(C#N)cc(C(F)(F)F)c4)CC3)CC2)cc1
InChIKey: LXMMBRNGXUZPDD-OKDASEJXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 577.67, ALogP 4.58, HBA 6, HBD 2, PSA 105.54, QED 0.48
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1)c1ccc(-n2cccn2)cc1
InChIKey: UYHCIKJLSMEARZ-JIBACQESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 574.71, ALogP 6.07, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(=O)(=O)c4ccc5c(c4)CCC(=O)N5)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: HVFQVLBUJHAZFN-LSNLESRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 589.68, ALogP 4.51, HBA 6, HBD 2, PSA 105.54, QED 0.49
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)N[C@H]3CC[C@H](CCN4CCC(Oc5cccc(C(F)(F)F)c5)CC4)CC3)cc2N1
InChIKey: JRHGAKDMCLLJTM-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 581.66, ALogP 4.81, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Oc3cccc(C(F)(F)F)c3)CC2)CC1)c1cccnc1
InChIKey: YPTJILAMYFGVSH-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 511.61, ALogP 4.87, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1)c1cccnc1
InChIKey: KYNADVPWOIATEI-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 496.6, ALogP 4.15, HBA 5, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccnc1
InChIKey: DLCUNIPVNVPKEI-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.49, ALogP 4.44, HBA 5, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4cc(C#N)cc(C(F)(F)F)c4)CC3)CC2)cn1
InChIKey: PCIZAOBILWCZLZ-JKIUYZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 535.64, ALogP 4.33, HBA 6, HBD 1, PSA 89.33, QED 0.57
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1)c1cc2ccccc2s1
InChIKey: QWEKXOVUJZFIHF-WVPZODRTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 564.74, ALogP 7.1, HBA 4, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2c(Cl)cncc2Cl)cc1)c1ccccc1
InChIKey: BZRVXOCJQXJASS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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): N#Cc1cc(N2CCN(CC[C@H]3CC[C@H](NS(=O)(=O)c4cccnc4)CC3)CC2)cc(C(F)(F)F)c1
InChIKey: FZTKOLKXELORMS-XYWHTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 521.61, ALogP 4.02, HBA 6, HBD 1, PSA 89.33, QED 0.59
Compound (SMILES): CN(C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)c1ccccc1
InChIKey: PSWIRECCIGQXPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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): O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)-c1ccccc1C2)c1c(O)c2ccccc2oc1=O
InChIKey: VMHSLUQIXCLGPO-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 500.51, ALogP 6.06, HBA 6, HBD 2, PSA 100.88, QED 0.29
Compound (SMILES): COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIKey: CMEFNVYVKZNNGL-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 = 8700 nM (pChEMBL 5.059999942779541)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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=c1oc2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: AMQVHASIFJZFOS-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.84, ALogP 5.14, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCOCC1
InChIKey: JEDDDOZKQJDNDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.34, ALogP 4.88, HBA 4, HBD 0, PSA 51.66, QED 0.78
Compound (SMILES): O=C1OC2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)C(c3c(O)c4ccccc4oc3=O)C12
InChIKey: YLBOFBHNQGLFGS-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 480.43, ALogP 4.05, HBA 8, HBD 1, PSA 116.18, QED 0.32
Compound (SMILES): Nc1cc(=O)oc2ccccc12
InChIKey: AHZAKFLOHIRCDU-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 161.16, ALogP 1.38, HBA 3, HBD 1, PSA 56.23, QED 0.59
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCc2ccccc2C1
InChIKey: PBSHEWQCFOUJCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine 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