lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2C=C(c3ccc4c(c3)Cc3ccccc3-4)CC1CC2
InChIKey: WCMJUQVXFGLIRF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 287.41, ALogP 4.51, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CN1C2C=C(C3c4ccccc4-c4ccccc43)CC1CC2
InChIKey: OAASRUWEEIXAQF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 287.41, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1C2C=C(c3ccccc3-c3ccccc3)CC1CC2
InChIKey: QBMUMECEHYHKPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 275.4, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)c(O)c3)c2)cc1
InChIKey: QIRNCTMNXYLSQM-YRNVUSSQSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 409.46, ALogP 4.1, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: OITCYCYIUVYFKQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on ERalpha in MCF7 cell line transfected with ER responsive luciferase reporter
Measurement: EC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 285.35, ALogP 5.21, HBA 1, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)C=Nc1c(Cl)ncnc1O2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RGGIEVPMRLEMRX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IR
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.22, ALogP 6.3, HBA 5, HBD 2, PSA 88.5, QED 0.34
Compound (SMILES): C[N+]1(CCl)C2C=C(c3ccccc3-c3ccccc3)CC1CC2
InChIKey: WDYVPLUNLVBVMN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.88, ALogP 5.31, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC(C)=CCc1c(O)c(O)cc2c(=O)c3c(O)c4c(cc3oc12)OC(C)C4(C)C
InChIKey: ZYJVDWWKUSJAQY-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 396.44, ALogP 4.63, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): CN1C2C=C(c3cccc(-c4ccccc4)c3)CC1CC2
InChIKey: OECITYWBFXTMBT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 275.4, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2C=C(c3c[nH]c4ccccc34)CC1CC2
InChIKey: ZOMRBJBMKLVVRD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 3956 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.33, ALogP 3.42, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: UIIGEZZURHDEDK-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 435.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.47, ALogP 5.04, HBA 6, HBD 3, PSA 100.13, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
InChIKey: KDODYFOOJCIHGK-GIDUJCDVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 393.46, ALogP 4.4, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1
InChIKey: XCEAUELSIXURQB-UUILKARUSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 409.46, ALogP 4.1, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): C[C@H]1CCCC(C)(C)[C@@]1(O)/C=C/C=C\C(=O)O
InChIKey: XRNXMVZXLFUIQI-RPMWBOEFSA-N
Target: Abscisic acid 8'-hydroxylase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FH76
Assay: Inhibition of Arabidopsis recombinant CYP707A3
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: FUEJTEBWTNXAPG-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 213.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CN1C2CCC1CC(O)(C1c3ccccc3-c3ccc(Br)cc31)C2
InChIKey: QXKRLFHQZJJIMH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 384.32, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cn1cccc1-c1nc2ccccc2n1-c1ccc(O)cc1
InChIKey: NUXNQMXBOILMFU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on ERalpha in MCF7 cell line transfected with ER responsive luciferase reporter
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.34, ALogP 3.74, HBA 4, HBD 1, PSA 42.98, QED 0.61
Compound (SMILES): CN1C2CCC1CC(O)(c1ccccc1-c1ccccc1)C2
InChIKey: CNTBONUVPQEEGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 293.41, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN1C2CCC1CC(O)(c1cccc(-c3ccccc3)c1)C2
InChIKey: DCBHDYASYVFKAM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 293.41, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Oc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccccc2)cc1
InChIKey: SUWCEHWCBVMVIJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on ERalpha in MCF7 cell line transfected with ER responsive luciferase reporter
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 304.27, ALogP 4.47, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)cc3c(=O)c2c1O
InChIKey: LVKPSBFBKBJJOB-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): COc1cc(-c2nn(C3CCN(Cc4ccccc4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: OIYVMRKENXOBJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 619.62, ALogP 6.33, HBA 8, HBD 2, PSA 111.19, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)O)cc(C#N)c2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: PNFWFELNDKGOCV-ANYOKISRSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibitory activity against MPTPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)O)n2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BALRLUXRIVFQOY-ANYOKISRSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibitory activity against MPTPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(F)cccc4F)c3c2)CC1
InChIKey: QDXFCQVYWUZMOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 524.56, ALogP 6.86, HBA 4, HBD 0, PSA 34.47, QED 0.27
Compound (SMILES): CCCCNC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MNXLTLCOWQQAKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.33, ALogP 2.46, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(C)n[nH]c2s1
InChIKey: ORWCFWCLFTZXTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.35, ALogP 2.8, HBA 3, HBD 1, PSA 48.99, QED 0.91
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: SGCQJCPNXKHNPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.37, ALogP 3, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCc3ccccc3)cc12
InChIKey: KASGWSVWRRHWBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.35, ALogP 2.86, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: DCRJMZNHTPDFNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.43, ALogP 4.16, HBA 3, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccc(Cl)c3)c12
InChIKey: QEWMJARXNKOXMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccc(Cl)cc3)c12
InChIKey: ZCJZGTHJIXYVGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)Nc3ccccc3)c12
InChIKey: GSCAIAFNYPEEIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 315.36, ALogP 2.68, HBA 4, HBD 4, PSA 112.9, QED 0.6
Compound (SMILES): CC(C)(C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: RMAKFNMXUQPJOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 587.91, ALogP 7.8, HBA 4, HBD 1, PSA 62.54, QED 0.26
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc2c(C#N)cc(C(=O)O)n2c1
InChIKey: TXNWJPNJWYHMHH-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibitory activity against MPTPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.49, ALogP 3.97, HBA 5, HBD 3, PSA 131.9, QED 0.45
Compound (SMILES): C[C@H](C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: URBUXCDIWBUQDI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.88, ALogP 7.41, HBA 4, HBD 1, PSA 62.54, QED 0.27
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)O)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: FWGCGVSTSUFNCA-ZYZRXSCRSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibitory activity against MPTPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.63, HBA 6, HBD 3, PSA 141.13, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)NC(CC(=O)O)c3ccccc3)n12
InChIKey: GBZIUPAPXTXTRI-AKRCKQFNSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibitory activity against MPTPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.54, ALogP 4.11, HBA 7, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(OC)cc1OC
InChIKey: DZIPUPGEVCQAAZ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor in presence of hydrolase inhibitor PMSF
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.67, ALogP 7.47, HBA 3, HBD 1, PSA 47.56, QED 0.19
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccccc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: HPJNBQKLMBQDMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 555.93, ALogP 8.26, HBA 4, HBD 0, PSA 34.47, QED 0.25
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: YDVBKYKVTWRKIY-STQMWFEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of 6xHis-tagged recombinant DPP8 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 243.31, ALogP 1.07, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccncc1
InChIKey: VBIZUNYMJSPHBH-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: RCUUBRFHZZUGFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 137.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 449.94, ALogP 3.16, HBA 5, HBD 2, PSA 77.13, QED 0.49
Compound (SMILES): COc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: FJLCUIPBRCOHAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.5, ALogP 4.42, HBA 8, HBD 3, PSA 119.98, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccc(O)cc1
InChIKey: KBVOYZBDPPDBHJ-OQLLNIDSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1
InChIKey: BBIXFEYHANJCTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 363.2 nM (pChEMBL 6.440000057220459)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): COC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MWEIZALZQKSIDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.23, ALogP 1.72, HBA 4, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): COC(=O)c1cc2c(Nc3ccccc3)[nH]nc2s1
InChIKey: WIVJBVXMFDYZEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 273.32, ALogP 3.15, HBA 5, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: JFHXVIXBGWKRGK-OALUTQOASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of 6xHis-tagged recombinant DPP9 (unknown origin) expressed in baculovirus expression system assessed as hydrolysis of Ala-Pro-aminomethylcoumarin preincubated for 20 mins followed by Gly-PropNA3 Tos addition measured after 90 mins by fluorometric assay
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 319.41, ALogP 2.74, HBA 3, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: QMMPFJGZOGDNHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 356.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): COC(=O)c1cc2c(CN3CCCCC3)n[nH]c2s1
InChIKey: KMIHVDIUSIWJBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 2.4, HBA 5, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)cc12
InChIKey: MELHJKUYOBXOER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 181.22, ALogP 1.03, HBA 3, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GLJBTNGNJZDANQ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor in presence of hydrolase inhibitor PMSF
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.69, ALogP 7.62, HBA 2, HBD 0, PSA 23.55, QED 0.2
Compound (SMILES): Cc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1
InChIKey: BUGWHHJMDZILIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 626.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccccc3Cl)c12
InChIKey: UPGDJDYZVVFRFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): C[C@@H](C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: URBUXCDIWBUQDI-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 573.88, ALogP 7.41, HBA 4, HBD 1, PSA 62.54, QED 0.27
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: HJTPKZQJTVYNCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 573.92, ALogP 8.4, HBA 4, HBD 0, PSA 34.47, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1
InChIKey: OAUFPDQMACFAMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): CCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: LDACFZBJXUAJHJ-AMXOMPAFSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding potency at human S1P4 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 337.4, ALogP 2.87, HBA 4, HBD 4, PSA 113.01, QED 0.22
Compound (SMILES): N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LYPZBCWBZNVKMO-XABOCNADSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding potency at human S1P4 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.5, ALogP 3.41, HBA 10, HBD 5, PSA 207.1, QED 0.06
Compound (SMILES): CCCCCCCOc1ccc(CC[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding potency at human S1P4 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)c3ccccc3)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: ZRQNHCUCPHPESK-WKDCXCOVSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibitory activity against MPTPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.59, ALogP 5.17, HBA 6, HBD 2, PSA 120.9, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: CNVFENCTUFMYBP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 333.42, ALogP 4.22, HBA 3, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: XRHMVCVKZQLVNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: COQMBZDAQWGIGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.44, ALogP 4.26, HBA 3, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)cc1
InChIKey: OJLPXQRQXJPIKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CN1CCN(C(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)CC1
InChIKey: UJXSEZDSHGPMOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.43, ALogP 2.68, HBA 4, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CC(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12
InChIKey: ALIXTVBPMHJTAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 238.27, ALogP 0.99, HBA 4, HBD 3, PSA 100.87, QED 0.73
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(OCc2cccc3c(C#N)cc(C(=O)c4ccccc4)n23)cc1
InChIKey: SRAFQSKWPYXHJW-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibitory activity against MPTPA
Measurement: IC50 = 74900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 613.71, ALogP 7.08, HBA 6, HBD 2, PSA 120.9, QED 0.14
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AGIZACGBAVDGOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 654.67, ALogP 5.14, HBA 9, HBD 2, PSA 131.5, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccncc1
InChIKey: PIEWMLRJDLRRIA-OVCLIPMQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.25, ALogP 1.46, HBA 6, HBD 2, PSA 117.72, QED 0.5
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(N(C)C)cc1
InChIKey: VUQWPTAESZCLIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 570.7, ALogP 4.22, HBA 10, HBD 2, PSA 123.66, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: WXLRBDMDGLLZRS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Binding affinity to human DHODH
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.34, ALogP 4.3, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): COC(=O)C(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12
InChIKey: LKKGYKDFEPORRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.28, ALogP 0.14, HBA 6, HBD 3, PSA 127.17, QED 0.53
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)COc3ccccc3)c12
InChIKey: CAVFEAKOYPWCSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 3, PSA 110.1, QED 0.66
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccs3)c12
InChIKey: CFCOQYROFLFNOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 2.35, HBA 5, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: QFNDMWXKSLDXLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ZMNWFTYYYCSSTF-SOAUALDESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): COc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: HSOYBAXURXRYKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 543.53, ALogP 4.76, HBA 8, HBD 2, PSA 111.19, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)c(O)c1
InChIKey: ZOHSDJUPFBCELP-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.35, ALogP 2.6, HBA 5, HBD 2, PSA 78.07, QED 0.63
Compound (SMILES): CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIKey: RAGOYPUPXAKGKH-XAKZXMRKSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi recombinant full length CYP51 by spectrophotometric analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 700.79, ALogP 4.57, HBA 12, HBD 1, PSA 115.7, QED 0.2
Compound (SMILES): O=C(NC1CCCCC1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: MLSDGZDBIVDXEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibitory activity against Pak4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.44, ALogP 4.35, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2cc(Br)ccc2c1
InChIKey: KNVPXLPBRSRJCV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Binding affinity to human DHODH
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.2, ALogP 4.55, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1
InChIKey: LWJMRSYDIYWZOL-KHPPLWFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor in presence of hydrolase inhibitor PMSF
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.66, ALogP 7.39, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: HOCMLWROGBYBPA-QXMHVHEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor in presence of hydrolase inhibitor PMSF
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1
InChIKey: IXDFQNJGGTXFCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 164.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: GEQAHGXLBPYTMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 613.62, ALogP 5.31, HBA 9, HBD 2, PSA 120.42, QED 0.28
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: ACWCZTSMEMBDNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 626.66, ALogP 5.23, HBA 9, HBD 2, PSA 114.43, QED 0.28
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1nc2ccccc2n1C
InChIKey: KHBDGONPDISQDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 581.68, ALogP 4.04, HBA 11, HBD 2, PSA 138.24, QED 0.3
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: CMFPSTWYLODPNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.69, ALogP 4.64, HBA 10, HBD 2, PSA 125.35, QED 0.3
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(Cl)ccc2n1C
InChIKey: NNOQJLWWECHQDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 615.14, ALogP 5.3, HBA 10, HBD 2, PSA 125.35, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccncc1
InChIKey: CKBWTRSIUARPEC-OVCLIPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 1.26, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1OC
InChIKey: YDMFQRINHJCRDN-QXMHVHEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor in presence of hydrolase inhibitor PMSF
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.69, ALogP 7.4, HBA 3, HBD 1, PSA 47.56, QED 0.17
Compound (SMILES): CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3Cl)n2)CC1
InChIKey: TZWVWEKHMVIEJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 558.91, ALogP 8.13, HBA 4, HBD 0, PSA 38.13, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(OC)cc1
InChIKey: VIOMOPPOTQCWCZ-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 437.67, ALogP 7.5, HBA 2, HBD 1, PSA 38.33, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OC)cc1
InChIKey: GVVBDSXGTXGHEV-KHPPLWFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor in presence of hydrolase inhibitor PMSF
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.61, ALogP 7.67, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CN1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2
InChIKey: DZESTJPBFUVRJV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 541.88, ALogP 8.1, HBA 3, HBD 0, PSA 25.24, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OC)cc1
InChIKey: AABDRJHZBVPFLI-KHPPLWFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor in presence of hydrolase inhibitor PMSF
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.64, ALogP 7.35, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CC1(C)C=C(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC(C)(C)N1
InChIKey: AFYPLGXAWPGZHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 555.91, ALogP 8.69, HBA 3, HBD 1, PSA 34.03, QED 0.27
Compound (SMILES): O=c1ccc2c(-c3ccc(F)cc3Cl)cc(C3CC4CCC(C3)N4)cc2n1-c1c(Cl)cccc1Cl
InChIKey: PULZCVVMWDBVFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 527.85, ALogP 7.76, HBA 3, HBD 1, PSA 34.03, QED 0.3
Compound (SMILES): CC(C)N1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2
InChIKey: GWXQVVGHKJLDQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 569.94, ALogP 8.88, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3F)n2)CC1
InChIKey: AAVGYEROXZEBTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 542.46, ALogP 7.62, HBA 4, HBD 0, PSA 38.13, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: PCMWSIUVWOIBKZ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor in presence of hydrolase inhibitor PMSF
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.69, ALogP 7.61, HBA 3, HBD 1, PSA 41.57, QED 0.2
Compound (SMILES): CC(C)(C)N1CC=C(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: GIMALXBZPHYBGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 555.91, ALogP 8.64, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1ccncc1
InChIKey: UFNBDHGHPMABQB-LZYBPNLTSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): CCNC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: HXVNOSINGOXKMH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.52, ALogP 4.04, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CN1CCN(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)CC1
InChIKey: AMHXVALGTLRIMQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 443.6, ALogP 3.68, HBA 4, HBD 0, PSA 44.61, QED 0.62
Compound (SMILES): COC(=O)C(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: PQKRNNAFDPMGSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 587.91, ALogP 7.5, HBA 5, HBD 0, PSA 51.54, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1F)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: LFXQMSUBNHNYDM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2cccc(F)c2)CC1
InChIKey: VAVXEYAGRWBBSX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: AZTHHKLIYVJWNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 557.92, ALogP 8.73, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): COC(=O)C(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: SEUUXALSENZKFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 601.93, ALogP 7.89, HBA 5, HBD 0, PSA 51.54, QED 0.22
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: YQMXHHPOKLHLOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 541.47, ALogP 8.22, HBA 3, HBD 0, PSA 25.24, QED 0.26
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccccc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: XVMWJWPWMMIMQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 539.93, ALogP 8.6, HBA 3, HBD 0, PSA 25.24, QED 0.26
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(F)cccc4F)c3c2)CC1
InChIKey: ACBABWKRMOQLQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS stimulated TNF alpha release in whole blood
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.01, ALogP 7.71, HBA 3, HBD 0, PSA 25.24, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2C(=O)c2ccccc2)CC1
InChIKey: VTILWSFMCMCFSG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 450.54, ALogP 5.19, HBA 4, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: JEZAFBVKCQYQHM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: ZEGZOWUJKQECPQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: WWUBOZDLXLILNX-BHYGNILZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 7925 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.5, ALogP 1.13, HBA 6, HBD 2, PSA 133.36, QED 0.7
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cncnc3)cc2)CC2CCC1N2C
InChIKey: RASOLZJESXTKBV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.88, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccn3)cc2)CC2CCC1N2C
InChIKey: GGSMUQJJLOHRLS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: WALJCXHYCAPREY-JAXLGGSGSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 20395 nM (pChEMBL 4.690000057220459)
Descriptors: MW 473.57, ALogP 2.75, HBA 6, HBD 1, PSA 113.49, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(F)cc2)CC1
InChIKey: BWAOWNSFWHQHCH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 2156 nM (pChEMBL 5.670000076293945)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42