lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIKey: QABUURICQJOWID-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of human mGluR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 4.59, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIKey: ZIWTXPWHTXLQTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 856.63, ALogP 6.06, HBA 8, HBD 10, PSA 289.04, QED 0.06
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: VCFWCXCSQNOFRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) assessed as p-nitrophenyl phosphate conversion to p-nitrophenol after 10 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 682.64, ALogP 6.71, HBA 6, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2[nH]nc(C)c2c1
InChIKey: NNIFDNQGXRCFDV-FQEVSTJZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.58, ALogP 5.51, HBA 6, HBD 4, PSA 131.77, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2c1
InChIKey: NANAONFNJKBZQE-IBGZPJMESA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: CMPFTOKTVXYPFY-KRWDZBQOSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.56, ALogP 4.3, HBA 8, HBD 4, PSA 157.55, QED 0.26
Compound (SMILES): NC(=O)Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IKXZRKVEHRWQFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.38, ALogP 4, HBA 5, HBD 2, PSA 93.25, QED 0.57
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)Cc1cccnc1
InChIKey: AOLFJVDCFAXDOZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 307.35, ALogP 1.49, HBA 3, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2C(=O)CCc1cnccn1
InChIKey: GFHLWWHOLUWZLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 322.37, ALogP 1.28, HBA 4, HBD 1, PSA 75.19, QED 0.92
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cc2c(C)n[nH]c2cn1
InChIKey: AQJWACKPYCXBCF-SFHVURJKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 4, PSA 144.66, QED 0.25
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12
InChIKey: LAJHRQQVGFRLQL-SFHVURJKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.53, ALogP 4.29, HBA 8, HBD 3, PSA 155.32, QED 0.3
Compound (SMILES): Cc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: XKNDLPMAXNMALL-IBGZPJMESA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.54, ALogP 4.72, HBA 7, HBD 3, PSA 131.53, QED 0.3
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2ccccc2)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: SSMMEOSYEUOMIT-KRWDZBQOSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.52, ALogP 3.82, HBA 8, HBD 3, PSA 141.76, QED 0.34
Compound (SMILES): NC(=O)Cc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AZRTYGZMNIRFGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.35, ALogP 2.85, HBA 6, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: RFNSWXHHUPFDJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 579.01, ALogP 3.15, HBA 6, HBD 1, PSA 117.69, QED 0.5
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)cccc4O3)CC2)nn1
InChIKey: HOQQCLUGZIOACX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.51, ALogP 2.84, HBA 7, HBD 2, PSA 100.47, QED 0.6
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(Cl)cccc4O3)CC2)nn1
InChIKey: LNGYRMQFDYVKMZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.97, ALogP 3.35, HBA 7, HBD 2, PSA 100.47, QED 0.58
Compound (SMILES): Cc1cccc2c1CCC1(CCN(c3ccc(C(=O)NCC(O)c4cccnc4)nn3)CC1)O2
InChIKey: JRWYOUUHSXSYPM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.55, ALogP 3.01, HBA 7, HBD 2, PSA 100.47, QED 0.6
Compound (SMILES): CCNc1nc(-c2ccoc2)c(-c2cnc3[nH]nc(C)c3n2)cc1OC[C@@H](N)Cc1ccccc1
InChIKey: CEKSBBZAKLNEBU-IBGZPJMESA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.55, ALogP 4.36, HBA 8, HBD 3, PSA 127.77, QED 0.29
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: XMNABEGDUNNDFW-HNNXBMFYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529, ALogP 4.96, HBA 8, HBD 4, PSA 157.55, QED 0.23
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: AGYJPEBXFSGBHP-INIZCTEOSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.57, ALogP 4.18, HBA 9, HBD 4, PSA 181.34, QED 0.24
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIKey: YGHYLQCCZKDSKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 591.03, ALogP 3.29, HBA 6, HBD 1, PSA 117.69, QED 0.52
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: DGPCIFPFGHXRIB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.45, ALogP 5.55, HBA 5, HBD 0, PSA 61.19, QED 0.41
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIKey: WLOLMYNNISZAOR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.52, ALogP 3.72, HBA 7, HBD 2, PSA 100.47, QED 0.54
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)ccc(F)c4O3)CC2)nn1
InChIKey: VGUYFKPHZLTTGZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.5, ALogP 2.98, HBA 7, HBD 2, PSA 100.47, QED 0.58
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIKey: MUKSRTNWEITUID-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 498.51, ALogP 4.58, HBA 6, HBD 2, PSA 92.27, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nc(Cc5cccnc5)n[nH]4)nn3)CC1)O2
InChIKey: SIGGFDISUSMMKN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.52, ALogP 4.63, HBA 7, HBD 1, PSA 92.71, QED 0.43
Compound (SMILES): Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: LJVDXVHUFXOWBO-HNNXBMFYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.58, ALogP 3.4, HBA 9, HBD 5, PSA 200.64, QED 0.19
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PKGHVSXASWDEEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 567.45, ALogP 5.14, HBA 5, HBD 2, PSA 101.45, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCN(CC3CC3)CC2)cc1
InChIKey: SFZRRWGLLPCDSK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 406.57, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.73
Compound (SMILES): C=CCN1CCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)CC1
InChIKey: GHGXXGRQBXBJPK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.54, ALogP 4.44, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: VIGCTORXUURCGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 456.63, ALogP 5.5, HBA 3, HBD 1, PSA 43.78, QED 0.49
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)CC1
InChIKey: YYGANWYSRJGLHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 436.64, ALogP 5.69, HBA 3, HBD 1, PSA 43.78, QED 0.55
Compound (SMILES): CC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1
InChIKey: XVGBNAVZMALDKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 593.04, ALogP 3.54, HBA 6, HBD 1, PSA 117.69, QED 0.49
Compound (SMILES): Cn1nc(Cc2cccnc2)nc1-c1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
InChIKey: BSKAWUIOJVBKRM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 521.55, ALogP 4.64, HBA 8, HBD 0, PSA 81.85, QED 0.39
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: LFQBDZIKMOOKIP-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 508.5, ALogP 4.9, HBA 8, HBD 0, PSA 90.06, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(CCc5cccnc5)o4)nn3)CC1)O2
InChIKey: CGFOWCYAAJSOPE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 522.53, ALogP 5.09, HBA 8, HBD 0, PSA 90.06, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(C)c1.[Cl-]
InChIKey: ZCPPLZJPPBIWRU-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.55, ALogP 5.79, HBA 1, HBD 0, PSA 8.81, QED 0.29
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)(c2cccc(O)c2)CC1
InChIKey: VVLJTJUIMGZRJC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.59, ALogP 4.91, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCC(O)(CC)c1ccc(C2(c3cccc(C(N)=O)c3)CCN(CC3CC3)CC2)cc1
InChIKey: NSZMMTQRGQBJNB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.6, ALogP 4.59, HBA 3, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): CCCC(C)CN1CCC(c2ccc(C(O)(CC)CC)cc2)(c2cccc(C(N)=O)c2)CC1
InChIKey: MAPOTTLVIWZPHI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.67, ALogP 5.61, HBA 3, HBD 2, PSA 66.56, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CC3CC3)C2)cc1
InChIKey: OKNXWFSWOBEIQA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.57, ALogP 4.67, HBA 3, HBD 1, PSA 43.78, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCCC[n+]1ccn(C)c1.[Cl-]
InChIKey: LCXGSWXECDJESI-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.6, ALogP 6.57, HBA 1, HBD 0, PSA 8.81, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCCCC[n+]1ccn(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIKey: DMEDSJKEUMLSKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 615.75
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CVMOKNKUFCMJOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.44, ALogP 4.68, HBA 6, HBD 1, PSA 107, QED 0.39
Compound (SMILES): CCCCN1CCCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)C1
InChIKey: RTMAZPQMEHLOAT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 408.59, ALogP 5.06, HBA 3, HBD 1, PSA 43.78, QED 0.66
Compound (SMILES): CCN(C)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CC3CC3)C2)cc1
InChIKey: RXKVSPJEZMPYDL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 392.54, ALogP 4.28, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(CC(F)(F)F)C2)cc1
InChIKey: VWSXPYLFSCGNFJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.5, ALogP 4.82, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(Cc3nccs3)C2)cc1
InChIKey: ZAKIMSJDFSDBER-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 449.62, ALogP 4.91, HBA 5, HBD 1, PSA 56.67, QED 0.56
Compound (SMILES): CS(=O)(=O)NC1CC12CCN(S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F)CC2
InChIKey: VWOJFPIKCAIJFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 537.06, ALogP 2.4, HBA 6, HBD 1, PSA 117.69, QED 0.61
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)nn1
InChIKey: OPPYXCWIDMCXMM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 458.52, ALogP 2.94, HBA 7, HBD 2, PSA 104.65, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(O)c3)CCCN(Cc3ncc[nH]3)C2)cc1
InChIKey: IYNLIZHMZFRMOU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 432.57, ALogP 4.18, HBA 4, HBD 2, PSA 72.46, QED 0.59
Compound (SMILES): CC(C)(O)c1ccc(C2(c3cccc(O)c3)CCCN(CC3CC3)C2)cc1
InChIKey: HJOCSJIDBUPHMN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.52, ALogP 4.41, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2(c3cccc(C(N)=O)c3)CCCN(Cc3nccs3)C2)cc1
InChIKey: KUMWGYXMHZMCTE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]diprenorphine from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 476.65, ALogP 4.31, HBA 5, HBD 1, PSA 79.53, QED 0.53
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2ccccc2O3)nn1
InChIKey: CVZDYMNIISAMCT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 460.53, ALogP 2.8, HBA 7, HBD 3, PSA 107.81, QED 0.54
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2CC3O)nn1
InChIKey: RXCQKLVIKIJAJK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 460.53, ALogP 2.27, HBA 7, HBD 3, PSA 107.81, QED 0.54
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)nn1
InChIKey: ABRPDNMHYXMRIE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 444.54, ALogP 3.3, HBA 6, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)CC(O)c2c(F)cccc2O3)nn1
InChIKey: DUSOQMDRYWOWPW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.52, ALogP 2.93, HBA 7, HBD 3, PSA 107.81, QED 0.52
Compound (SMILES): Cc1ccncc1NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC(N)=O
InChIKey: RXEGFAKFIYJRJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 480.36, ALogP 4.83, HBA 5, HBD 2, PSA 102.9, QED 0.41
Compound (SMILES): N#CN1CCC(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1
InChIKey: JJFLMIAQTRLTSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS7 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 511.41, ALogP 3.8, HBA 6, HBD 2, PSA 117.04, QED 0.47
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(N)=O)CC2)nc1
InChIKey: NNUBKLAVHDDPPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 560.45, ALogP 4.1, HBA 7, HBD 1, PSA 121.14, QED 0.38
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)CC1
InChIKey: LHTTVCKMERRBKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 558.47, ALogP 5.57, HBA 5, HBD 1, PSA 105.01, QED 0.33
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: FSSRGWRMAQZYCP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 446.45, ALogP 5.52, HBA 5, HBD 0, PSA 60.67, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: XBWKFFVZKTYRJE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 460.48, ALogP 5.91, HBA 5, HBD 0, PSA 60.67, QED 0.37
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ABBQSZMLKDIOOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in COS7 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 549.46, ALogP 5, HBA 5, HBD 2, PSA 101.45, QED 0.35
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LVEYNBFOVLRQTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 550.45, ALogP 4.39, HBA 6, HBD 2, PSA 114.34, QED 0.37
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccc(F)cn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FDGULWJSFVCANV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 568.44, ALogP 4.53, HBA 6, HBD 2, PSA 114.34, QED 0.35
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)C(C)C)c2)c1
InChIKey: TXKFTWAELLNECY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.5, ALogP 6.3, HBA 5, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(=O)(=O)CCCO)c2)c1
InChIKey: BEGFQLFGEWZPNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.5, ALogP 5.28, HBA 6, HBD 1, PSA 80.9, QED 0.38
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(C(=O)O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SMMDHXBJGWDJES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 578.46, ALogP 4.53, HBA 6, HBD 2, PSA 131.41, QED 0.33
Compound (SMILES): CC(C)c1nc2c(Cl)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: NKFDLBSCCAQKKW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 440.95, ALogP 5.97, HBA 5, HBD 0, PSA 60.67, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C#N)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: VQRTZDLCUUUFRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 431.52, ALogP 5.19, HBA 6, HBD 0, PSA 84.46, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: FWGNLCUYKHRQFM-NRFANRHFSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of recombinant Yck2 in Candida albicans incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.5, ALogP 5.14, HBA 5, HBD 2, PSA 89.96, QED 0.38
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2cccc(Oc3cccc(-c4c(C(C)C)nc5c(Cl)cccn45)c3)c2)cc1
InChIKey: IAVNBGWOUPTSOV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 576.12, ALogP 7.4, HBA 6, HBD 0, PSA 73.14, QED 0.18
Compound (SMILES): CNS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(C)C)nc4c(Cl)cccn34)c2)c1
InChIKey: ZLCICKWEGSYHOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.97, ALogP 5.48, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2[nH]nc(C)c2n1
InChIKey: WVXVZSIOYIMDMF-SFHVURJKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK2beta phosphorylation in human BT474 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.54, ALogP 4.72, HBA 7, HBD 3, PSA 131.53, QED 0.3
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Cc2cccc(S(C)(=O)=O)c2)c1
InChIKey: YVLZLCWGCDOOAT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.51, ALogP 5.58, HBA 4, HBD 0, PSA 51.44, QED 0.39
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(OCc2cccc(S(C)(=O)=O)c2)c1
InChIKey: DMUPDMHGBPGHOY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by transient transactivation assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 488.53, ALogP 6.13, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): COc1cccc(-n2nc(CN(C)C)nc2-c2cccc(C(C)(C)C)c2)c1
InChIKey: CFDMEKQECKVSMF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 2195 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CN(C)Cc1nc(-c2cccc(C(C)(C)C)c2)n(-c2cccc(O)c2)n1
InChIKey: KCSVGZNJLCJIMI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cccc(-n2nc(CN(C)C)nc2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: UKDIWNQPBFBSOR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 2307 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
InChIKey: ILPANLYEJQKXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5HT1B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cccc(-n2nc(CN(C)C)nc2-c2ccc(C)cc2C)c1
InChIKey: OMRBVDPYQZDZDR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.62, HBA 5, HBD 0, PSA 43.18, QED 0.71
Compound (SMILES): N=C1Sc2ccccc2C2=NCCCN12
InChIKey: JNENSSREQFBZGT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.3, ALogP 2.18, HBA 3, HBD 1, PSA 39.45, QED 0.72
Compound (SMILES): Cc1ccnc(-n2sc3ccccc3c2=O)n1
InChIKey: IXQZKZKVGGJPMS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.29, ALogP 2.15, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc(CN(C)C)nn2-c2cccc(O)c2)c(C)c1
InChIKey: QSSZOJFXUSHIGB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 322.41, ALogP 3.32, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(CN(C)C)nn2-c2cccc(C(C)(C)C)c2)c1
InChIKey: USNOUSVUVBDNPT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CN(C)Cc1nc(-c2cccc(O)c2)n(-c2cccc(C(C)(C)C)c2)n1
InChIKey: GDUCKRLNGMKIKI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(CN(C)C)nn2-c2ccc(C(C)(C)C)cc2)c1
InChIKey: ADMLFMJKRVLJPW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.3, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1
InChIKey: MFMOPHUIDZZWJE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.5, ALogP 2.84, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): CN(C)Cc1nc(-c2cccc(O)c2)n(-c2ccc(C(C)(C)C)cc2)n1
InChIKey: AFYXROWBOMSTBN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.47, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-JYVUQVBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-JYVUQVBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccsc3)cc1)N2C
InChIKey: XDCKKLJZZNMBOS-CHPDAQJUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)N[C@H]1CC[C@H](NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)CC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RZXLCNVGLULZII-FLNOXTKTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 637.7, ALogP 6.37, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCC1CCN(C(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)CC1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MXPYLJDZHAVWJM-DKOHEDPJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 651.72, ALogP 6.57, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: GSKKFMDTLUPADS-PHBSMUBBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 631.65, ALogP 7.4, HBA 4, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: SIPPOOBBYQOQKQ-UYLXQDHASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 645.68, ALogP 7.08, HBA 4, HBD 2, PSA 64.68, QED 0.29
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: JAUMZHMWXNWFKB-PYNNCUBPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 659.7, ALogP 7.12, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)cc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: VXFJRJWYWCHNJF-SESHTJHWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 673.73, ALogP 6.8, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: MVCBKJMODFGYDE-LOKCHCMISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 735.08, ALogP 8.77, HBA 6, HBD 2, PSA 64.68, QED 0.13
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: OWRBWLIVQNSHAQ-DDZGMJBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 763.13, ALogP 9.55, HBA 6, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCCCCCCCCCCNC(=O)[C@H]1C3CCC(C[C@@H]1c1ccc(-c4ccsc4)cc1)N3C)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: VZAQFIJMTJXBKF-VGYQQOEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 791.18, ALogP 10.33, HBA 6, HBD 2, PSA 64.68, QED 0.1
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)N[C@H]1CC[C@H](NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)CC1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: UWXLPDJHYFZQEG-ZEUZZLKZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 733.06, ALogP 8.52, HBA 6, HBD 2, PSA 64.68, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(NC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: OWLDNNYJJFSQJU-LOKCHCMISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 727.01, ALogP 9.55, HBA 6, HBD 2, PSA 64.68, QED 0.17
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: ZERAVOYPKCPVKA-VQTBRTBSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 741.04, ALogP 9.23, HBA 6, HBD 2, PSA 64.68, QED 0.16
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: GRBWDTDDMWUOBH-DDZGMJBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 755.07, ALogP 9.27, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: ZFJXYVKPCIOHJP-DDZGMJBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 755.07, ALogP 8.91, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1ccc(CCNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)cc1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: XHEKSGUJENDBTI-SCCDFBDJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 769.09, ALogP 8.95, HBA 6, HBD 2, PSA 64.68, QED 0.14