lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)Nc3ccccc3)CC2)c1
InChIKey: ZULIOOBIZAPFMY-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 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: WYERORZXKKJOBK-BBTUJRGHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 6863 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.54, ALogP 2.96, HBA 6, HBD 1, PSA 113.49, QED 0.68
Compound (SMILES): CC(=O)NCSC(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: FYDFZAUOHVWJSK-GARJFASQSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.4, ALogP 0.38, HBA 5, HBD 2, PSA 99.22, QED 0.71
Compound (SMILES): CC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XTKVHTRFIIBOHL-BBTUJRGHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 12845 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.55, ALogP 4.28, HBA 5, HBD 1, PSA 79.35, QED 0.71
Compound (SMILES): CC(C)(SCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XDDWSPGTSMSJHY-HRCADAONSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 349.48, ALogP 2.53, HBA 4, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(F)cc4)oc3C)ccc21
InChIKey: HOLWSQOWERGNCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CC(C)(SCCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: BJXIVQVJSPSKQE-YESZJQIVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 12176 nM (pChEMBL 4.909999847412109)
Descriptors: MW 363.5, ALogP 2.92, HBA 4, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(-c3nccs3)cc2)CC2CCC1N2C
InChIKey: XUJAZHYZOMZFOS-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 342.46, ALogP 3.55, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccnc3)cc2)CC2CCC1N2C
InChIKey: NXORWCWVGVRNEV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.44, ALogP 3.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccn2)CC1
InChIKey: OTROKWZRGPBVBP-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 437.55, ALogP 4.94, HBA 4, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIKey: SSLIGHRGRCXZAL-OFQRWUPVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 445.54, ALogP 0.57, HBA 7, HBD 1, PSA 138.4, QED 0.68
Compound (SMILES): CC(c1ccccc1)n1ccnc1C1(c2ccccc2)CCN(C(=O)Nc2ccccc2)CC1
InChIKey: GEEUKIGGQGUEOJ-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 > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 450.59, ALogP 6.11, HBA 3, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]L-AP4 from rat mGluR4 expressed in BHK cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Displacement of [3H]L-AP4 from rat mGluR4 expressed in BHK cells
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: FMUJNELECYPGKU-OFQRWUPVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 397.47, ALogP 1.18, HBA 6, HBD 1, PSA 113.49, QED 0.77
Compound (SMILES): COc1cccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: SJNKEWWISCGLOZ-OFQRWUPVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 16980 nM (pChEMBL 4.769999980926514)
Descriptors: MW 397.47, ALogP 1.18, HBA 6, HBD 1, PSA 113.49, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: YHGHTEGMNWFBMH-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 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c1
InChIKey: ULHDFAFWLQVMGO-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cncc(OC)c3)cc2)CC2CCC1N2C
InChIKey: ORFLNTHIEFVEDL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.46, ALogP 3.5, HBA 5, HBD 0, PSA 51.66, QED 0.78
Compound (SMILES): COc1ccccc1CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: KMWQBQMYQFTSLO-OFQRWUPVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 397.47, ALogP 1.18, HBA 6, HBD 1, PSA 113.49, QED 0.77
Compound (SMILES): CC(C)(SCCCc1ccc(F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: IIKCZGQEACUCTC-YESZJQIVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 15776 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.49, ALogP 3.06, HBA 4, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): Nc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)cc1
InChIKey: XNRKEFPYLYWMAX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at closed state of GFP-tagged GluA2Qflip isoform (unknown origin) expressed in HEK293S cells assessed as reduction in glutamate-induced current response in presence of 0.1 mM glutamate by whole cell assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 309.33, ALogP 1.46, HBA 5, HBD 2, PSA 85.94, QED 0.78
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3nccs3)cc1)N2
InChIKey: PWFSHJVBULYKOS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 328.44, ALogP 3.21, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cnccn3)cc2)CC2CCC1N2C
InChIKey: DMLMOCXQAQFBOA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 337.42, ALogP 2.88, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)CCCc1ccccc1
InChIKey: KUZMXTVZAIDNLE-YESZJQIVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 395.5, ALogP 1.6, HBA 5, HBD 1, PSA 104.26, QED 0.76
Compound (SMILES): CC(C)(SCc1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: TWDUAKTVLFNPTO-SOUVJXGZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 403.45, ALogP 3.51, HBA 4, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cnc4ccccc4c3)cc2)CC2CCC1N2C
InChIKey: QYQBPUFRGNLMIF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.5, ALogP 4.64, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: VPDHCRDNIQTCFU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL10 (IP-10)-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 616.98, ALogP 6.11, HBA 4, HBD 3, PSA 93.78, QED 0.28
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccoc3)cc2)CC2CCC1N2C
InChIKey: KAVKUIYDILEQNP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C
InChIKey: OXDFFEQFKNRNGA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.43, ALogP 4.37, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(F)c3)cc2)CC2CCC1N2C
InChIKey: VMRNKEYMTOGQHV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.44, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: FASJTLPKTVBWBG-PCCBWWKXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 443.54, ALogP 2.84, HBA 5, HBD 1, PSA 104.26, QED 0.74
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: OAVQAUQHQJNYKR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against HER1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 434.45, ALogP 4.14, HBA 6, HBD 3, PSA 101.74, QED 0.42
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
InChIKey: SJYFDJBDUNUHJQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccco3)cc2)CC2CCC1N2C
InChIKey: JHSDPTHVDPIYLW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3cncc(OC)c3)cc1)N2
InChIKey: HFDAIKHXHSHODJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 352.43, ALogP 3.15, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc(C[S+]([O-])C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: OZNBCMBTZBSNTG-CFQCZDIASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.47, ALogP 1.51, HBA 5, HBD 1, PSA 102.41, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: SSXWGBNGZDJNOZ-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.56, ALogP 5.55, HBA 3, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2F)CC1
InChIKey: CJDRHQVGEOEZPW-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccncc1
InChIKey: JGPPIIULPCIITQ-MELADBBJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 368.43, ALogP 0.56, HBA 6, HBD 1, PSA 117.15, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2ncc[nH]2)CC1
InChIKey: VTJBQJWBRDVWQF-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 346.43, ALogP 4.02, HBA 2, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)O
InChIKey: VMJBGOXVNJOYDT-BIIVOSGPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 14639 nM (pChEMBL 4.829999923706055)
Descriptors: MW 293.32, ALogP -0.56, HBA 5, HBD 2, PSA 124.49, QED 0.67
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1csc2ccc(Cl)cc12
InChIKey: GUBNROKMFNBDBZ-GRDNDAEWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 5158 nM (pChEMBL 5.289999961853027)
Descriptors: MW 457.98, ALogP 3.04, HBA 6, HBD 1, PSA 104.26, QED 0.74
Compound (SMILES): CN(C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1)c1ccccc1
InChIKey: ZKILQPVALDHEEU-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 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.59, ALogP 5.57, HBA 3, HBD 0, PSA 41.37, QED 0.4
Compound (SMILES): NC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: WAHIVNCSQSVWPR-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.46, ALogP 3.39, HBA 3, HBD 1, PSA 64.15, QED 0.77
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C
InChIKey: WXQOWVXOHDGXAU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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)Cc1ccccc1
InChIKey: AJEDXWCKIJCYQA-SOUVJXGZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 367.45, ALogP 1.17, HBA 5, HBD 1, PSA 104.26, QED 0.84
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(N(C)C)c3)cc2)CC2CCC1N2C
InChIKey: GLJUXNMBHHRFQA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.52, ALogP 4.16, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(F)cc1
InChIKey: FSFBEWOGJFNIBY-SOUVJXGZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 385.44, ALogP 1.31, HBA 5, HBD 1, PSA 104.26, QED 0.82
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(C#N)cc1
InChIKey: DXQFCYDFPUAKLB-HRCADAONSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 392.46, ALogP 1.04, HBA 6, HBD 1, PSA 128.05, QED 0.8
Compound (SMILES): Cc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: SLVCKEHDRFPWMW-HRCADAONSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 381.47, ALogP 1.48, HBA 5, HBD 1, PSA 104.26, QED 0.83
Compound (SMILES): CC(C)(SCc1ccncc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: WKIVVGMCEPTKRP-MELADBBJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): CC(C)(SCc1ccccn1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: RYZOESTYPHSCPV-FPMFFAJLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki = 19076 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3ncccn3)CC2)cc1
InChIKey: XYHHNNJTSPIWFA-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.51, ALogP 4.31, HBA 5, HBD 0, PSA 46.84, QED 0.51
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3nccs3)CC2)cc1
InChIKey: CTISCGFKPGVCBI-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 = 2533 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.55, ALogP 4.97, HBA 5, HBD 0, PSA 33.95, QED 0.47
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3ccco3)cc1)N2
InChIKey: ADPKSMMVDLGXJF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat caudate-putamen
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): CC(C)(SCc1cccnc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: PWTRIZXLBXMDKV-MELADBBJSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): COc1ccc(CSC(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: ZLSQWFFXLOFAIF-OFQRWUPVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory activity against recombinant seprase
Measurement: Ki > 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 365.47, ALogP 2.5, HBA 5, HBD 1, PSA 79.35, QED 0.84
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(OC)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: QQBJPXVLPLOQPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5OC)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: XBRDCSKEICKEMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: SDCCQLHNQKMWFL-GOSISDBHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Calcium mobilization mediated by CCR4 receptor in CEMS529 cells by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.39, ALogP 3.19, HBA 6, HBD 2, PSA 73.39, QED 0.73
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
InChIKey: GRLVSXKWMZHINP-PHIMTYICSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against COX2 in feline whole blood assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 411.43, ALogP 2.09, HBA 8, HBD 0, PSA 101.11, QED 0.76
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: GBQVVZACPWMCCH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency assessed by [35S]GTP-gammaS binding assay in C6 Glioma cells expressing cloned human delta opioid receptor
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.61, ALogP 6.13, HBA 5, HBD 0, PSA 33.95, QED 0.32
Compound (SMILES): Cn1c(N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)nc2ccccc21
InChIKey: CIOACIDRNFVYNA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.59, ALogP 5.4, HBA 5, HBD 0, PSA 38.88, QED 0.36
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C)C(=O)O
InChIKey: RHCUEKCLUOBRJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.47, ALogP 5.02, HBA 4, HBD 1, PSA 72.56, QED 0.61
Compound (SMILES): COC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XCTRZHKSHWYFCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 407.47, ALogP 4.4, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: YTNFLFXQFWBCKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 527.51, ALogP 4.29, HBA 9, HBD 1, PSA 116.53, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: OPVHPVTWTLCGCZ-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 = 2012 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.53, ALogP 3.27, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): NS(=O)(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: WTSCLWNVCQRQHL-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 396.52, ALogP 2.52, HBA 4, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: FBLAYKAWVSYTGT-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.61, ALogP 4.67, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: RHPZNJJJKFQSAG-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.58, ALogP 4.93, HBA 6, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: HHRJZEIOBZQYGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by human liver microsome assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 299.42, ALogP 3.13, HBA 3, HBD 1, PSA 41.15, QED 0.8
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccs2)c2cccs2)CN2CCC1CC2
InChIKey: CHFVEWGLPHGQML-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 359.52, ALogP 3.16, HBA 5, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5cccc(Cl)c5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: KDLPGEPENKAHRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5C(F)(F)F)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: JMGVPHKAJLBFKK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.51, ALogP 4.29, HBA 9, HBD 1, PSA 116.53, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5cccc(OC)c5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: BKOBBKIEQUOBRF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5Cl)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: LZJYHGFREOFXEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: KUJVZIZZBPNWDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)oc2ccccc12
InChIKey: CNVJYZPKUZXAML-MUUNZHRXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.63, ALogP 5.96, HBA 5, HBD 2, PSA 105.84, QED 0.23
Compound (SMILES): Cc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: LHOWPDRNDVSXJJ-ZEQKJWHPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccncc1)CC2
InChIKey: HWBKBKKWKOQEOX-ZJSXRUAMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): NCCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: SFJIDFPJXATQEW-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 389.48, ALogP 3.79, HBA 6, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RNMMGHXJZWZLKG-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 412.9, ALogP 0.92, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VJMSHFDGTPCLQR-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 426.93, ALogP 1.31, HBA 9, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccccn2)CN2CCC1CC2
InChIKey: LLHFDYRCKMNGML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2
InChIKey: WKPQYOAQIHLRRG-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.99, ALogP 3.9, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(Cl)c1
InChIKey: CGHGXIYPAJLYNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in human brain
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 346.86, ALogP 3.35, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: RMOCKQNODIYQGC-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.52, ALogP 3.52, HBA 4, HBD 2, PSA 55.81, QED 0.77
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(F)c1
InChIKey: XYJMAXNKTLJWRH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.41, ALogP 2.83, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl
InChIKey: WXJLXRNWMLWVFB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 347.81, ALogP 5.16, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1Nc1nccc(-c2cc3ccccc3s2)n1
InChIKey: HVFINCOLLHDXBT-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IRIUFVPPSHYZRM-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for rat Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine 
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 560.81, ALogP 1.78, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YVYTUCAAWMEQEO-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 574.83, ALogP 2.17, HBA 9, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DESSEGDLRYOPTJ-VRANXALZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonistic efficacy at rat mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 909.01, ALogP -1.62, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccncc2)CN2CCC1CC2
InChIKey: NSEVJPOKAGLQCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): COc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: WUDAAQNUDBBHTO-ZEQKJWHPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.57, ALogP 3.25, HBA 5, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: PXZWAKNYGHYHEV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.86, ALogP 3.35, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2
InChIKey: ULIDDDOUQBKLCU-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.99, ALogP 3.9, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: JOHACOBDYIRESQ-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.98, ALogP 4.04, HBA 4, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2
InChIKey: VWWCTDHSGVMZPL-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 457.98, ALogP 4.04, HBA 4, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): COc1ccc(N2CNC(=O)C23CCN([C@@H]2CCCC[C@@]2(O)c2ccc(Cl)cc2)CC3)cc1
InChIKey: GNWJPBZDDXTBAA-ZEQKJWHPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.01, ALogP 3.91, HBA 5, HBD 2, PSA 65.04, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5Cl)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: MPKZAVFMYJALAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CC(C)(N)C#Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: WHJZGZLLYCQKOO-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.7, ALogP 4.74, HBA 7, HBD 2, PSA 87.38, QED 0.48
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIKey: QIWGSGWQNAQCDH-ZEQKJWHPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.57, ALogP 3.25, HBA 5, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccn1)CC2
InChIKey: VOWCZDGOCSGDQG-ZJSXRUAMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5OC)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: YDUJXUZNKIBUEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(OC)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: OLIHDMQNBFBNIO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccnc1)CC2
InChIKey: DQALBJZNLDLJRD-ZJSXRUAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(OC)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: VHCMKIWJHOKZOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1Cl)N1CCC(N2CCCC2)CC1
InChIKey: DCEAJJZHQFOWRL-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.09, ALogP 6.46, HBA 6, HBD 1, PSA 61.36, QED 0.33
Compound (SMILES): CC(C)(N)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: OZEUHFQBMMLXLH-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.73, ALogP 5.32, HBA 7, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(C(F)(F)F)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: OILNSCATNARSBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33