lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): O=C(O)c1ccnc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: GWAZWZFRMBNMBU-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.37, ALogP 3.82, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: IMUYWPKNDWWTQI-CNDDSTCGSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.36, ALogP 4.84, HBA 4, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): COc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: BPXOORUEPPGPFJ-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.39, ALogP 3.83, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): CC(C)c1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: PLXCPNJNLUUBQE-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.45, ALogP 4.95, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): Cc1nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc(C(=O)O)c1C
InChIKey: DQJDUSZXQDVXID-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 405.42, ALogP 4.44, HBA 4, HBD 1, PSA 66.32, QED 0.82
Compound (SMILES): Cc1cnc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O
InChIKey: PXPHVAUPBVENDI-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): Cc1nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1C(=O)O
InChIKey: WWYOBWAZNBTSNL-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): COc1cc(CCCO)cc(-c2cc(CCCO)cc(OC)c2O)c1O
InChIKey: WWCXWQKUYMDYSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to recombinant human N-terminal His-tagged TNKS2 (Ser959 to Gly1166 residues) expressed in Escherichia coli by surface plasmon resonance analysis
Measurement: Kd = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 362.42, ALogP 2.63, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\OC(=O)C=C2[C@H]2CC[C@]3(O)[C@@H]4CC[C@@H]5C[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1
InChIKey: UTMWHHJOAQFPEG-KPKWJCCCSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05023
Assay: Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 899.08, ALogP 4.27, HBA 15, HBD 6, PSA 212.29, QED 0.15
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7cccc(Cl)c7Cl)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: TZXSSFMTVJNHCM-BJDROKRRSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06687
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 937.95, ALogP 5.57, HBA 14, HBD 6, PSA 203.06, QED 0.14
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccc(F)cc7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: CLCWBJMDCCCGDD-REODVXNFSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05023
Assay: Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 887.05, ALogP 4.4, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7cccc([N+](=O)[O-])c7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: CHHJGGLFTSGUPZ-REODVXNFSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05023
Assay: Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 914.05, ALogP 4.17, HBA 16, HBD 6, PSA 246.2, QED 0.09
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)CCCOc4ccc3cc4)ccc12
InChIKey: PZWZIARVTFDAIU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 481.56, ALogP 4.4, HBA 6, HBD 4, PSA 118.37, QED 0.34
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)CCCCc4ccc3cc4)ccc12
InChIKey: HGHCSIRPABYTKL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 479.58, ALogP 4.95, HBA 5, HBD 4, PSA 109.14, QED 0.33
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein 1 measured for 30 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): Nc1nccc2cc(N[C@@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-SANMLTNESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)CCc4ccc3cc4)ccc12
InChIKey: HMELGGLQSUDMLM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 451.53, ALogP 4.17, HBA 5, HBD 4, PSA 109.14, QED 0.37
Compound (SMILES): Nc1nccc2cc(NC(C(=O)NCc3ccccc3)c3ccccc3)ccc12
InChIKey: JJJKCNGQRVGVDX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 382.47, ALogP 4.29, HBA 4, HBD 3, PSA 80.04, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: XWJBKWASHCYSFJ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.25, HBA 5, HBD 4, PSA 109.14, QED 0.34
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: JODGCVISYXBBJZ-MUUNZHRXSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein 1 measured for 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 557.68, ALogP 4.36, HBA 7, HBD 4, PSA 143.28, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: WZPQELXAUSQFQX-GDLZYMKVSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein 1 measured for 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 571.7, ALogP 4.74, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: ZOWREHOVFWKKPQ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein 1 measured for 30 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 585.73, ALogP 5.13, HBA 7, HBD 4, PSA 143.28, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2
InChIKey: HLENBKTVSREWEE-AREMUKBSSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein 1 measured for 30 mins
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 533.65, ALogP 3.51, HBA 6, HBD 5, PSA 154.24, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
InChIKey: YLOURKKYJRCESD-GDLZYMKVSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human tissue kallikrein 1 measured for 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 571.7, ALogP 4.66, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: KDJVHAKXSVDSAV-PQHLKRTFSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 585.73, ALogP 5.47, HBA 7, HBD 3, PSA 134.49, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccccc2)no1
InChIKey: ZMSCPGRZLQOTSN-CPNJWEJPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 296.33, ALogP 3.15, HBA 6, HBD 1, PSA 91.28, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccccc2Cl)no1
InChIKey: MLEIAPIKRLXYAB-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.78, ALogP 3.8, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)cc2)no1
InChIKey: FVOOXEZIGUERJS-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 330.78, ALogP 3.8, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Br)c2)no1
InChIKey: BFSKIQBTLHCVIE-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.23, ALogP 3.91, HBA 6, HBD 1, PSA 91.28, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(F)c2)no1
InChIKey: QWEHGONFUIIMRN-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.32, ALogP 3.29, HBA 6, HBD 1, PSA 91.28, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(C(F)(F)F)c2)no1
InChIKey: KICOFNHEOURSML-YDZHTSKRSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.33, ALogP 4.17, HBA 6, HBD 1, PSA 91.28, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc([N+](=O)[O-])c2)no1
InChIKey: HXJCOLXKPXAVSI-CPNJWEJPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 341.33, ALogP 3.05, HBA 8, HBD 1, PSA 134.42, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(N/N=C(\C#N)C(=O)c2cc(C(C)(C)C)on2)c1
InChIKey: XJORIMRICADHOZ-PXLXIMEGSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 368.39, ALogP 3.32, HBA 8, HBD 1, PSA 117.58, QED 0.36
Compound (SMILES): O=C(O)COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: CMGRYZUEGLDACO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.28, ALogP 2.33, HBA 6, HBD 3, PSA 117.2, QED 0.67
Compound (SMILES): O=C(O)CCCOc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: ZTEQTLVQORDSQN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.33, ALogP 3.11, HBA 6, HBD 3, PSA 117.2, QED 0.58
Compound (SMILES): O=C(O)CCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: UZZZJUNMAGSTIR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.36, ALogP 3.5, HBA 6, HBD 3, PSA 117.2, QED 0.54
Compound (SMILES): O=C(O)CCCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: IHBCIHXQMCQWSD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.38, ALogP 3.9, HBA 6, HBD 3, PSA 117.2, QED 0.5
Compound (SMILES): O=C(O)CCCCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: TUUWSTKEYLOOLY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.41, ALogP 4.29, HBA 6, HBD 3, PSA 117.2, QED 0.46
Compound (SMILES): O=C(O)CCCCCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: SXDADUWGFVNWQM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.44, ALogP 4.68, HBA 6, HBD 3, PSA 117.2, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: AKEMKSDZCYBMAL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 328.28, ALogP 2.33, HBA 6, HBD 3, PSA 117.2, QED 0.67
Compound (SMILES): O=C(O)CCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: HETCMPWARKLRJC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 356.33, ALogP 3.11, HBA 6, HBD 3, PSA 117.2, QED 0.58
Compound (SMILES): O=C(O)CCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: OOSURJSBMJOWIC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 370.36, ALogP 3.5, HBA 6, HBD 3, PSA 117.2, QED 0.54
Compound (SMILES): O=C(O)CCCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: WHJNNSWOPGYPFC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 384.38, ALogP 3.9, HBA 6, HBD 3, PSA 117.2, QED 0.5
Compound (SMILES): O=C(O)CCCCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: NVTFWBUJTVNIEY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.41, ALogP 4.29, HBA 6, HBD 3, PSA 117.2, QED 0.46
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: FDUGYOJUAXSNHC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.44, ALogP 4.68, HBA 6, HBD 3, PSA 117.2, QED 0.41
Compound (SMILES): O=C(O)COc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: VSRFMHNVKHQILW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.28, ALogP 2.33, HBA 6, HBD 3, PSA 117.2, QED 0.67
Compound (SMILES): O=C(O)CCCOc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: YTUMVERMPRHIGK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.33, ALogP 3.11, HBA 6, HBD 3, PSA 117.2, QED 0.58
Compound (SMILES): O=C(O)CCCCOc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: PMVWZMGQXASFRL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.36, ALogP 3.5, HBA 6, HBD 3, PSA 117.2, QED 0.54
Compound (SMILES): O=C(O)CCCCCOc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: AZKOUAQBDKLEQU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.38, ALogP 3.9, HBA 6, HBD 3, PSA 117.2, QED 0.5
Compound (SMILES): O=C(O)CCCCCCOc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: IEZHSNOCNBYVRL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.41, ALogP 4.29, HBA 6, HBD 3, PSA 117.2, QED 0.46
Compound (SMILES): O=C(O)CCCCCCCOc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: VZAOIGVHNBDCTN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.44, ALogP 4.68, HBA 6, HBD 3, PSA 117.2, QED 0.41
Compound (SMILES): Nc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)n1
InChIKey: UMMNBRLOQFZHFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 412.48, ALogP 0.34, HBA 9, HBD 4, PSA 173.92, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSc3nc(O)cc(=O)[nH]3)sc2c1
InChIKey: YKYXXBLBTOMPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.46, ALogP 0.46, HBA 9, HBD 4, PSA 168.13, QED 0.35
Compound (SMILES): Nc1nc(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)nc2[nH]ncc12
InChIKey: GLIQRLMDIMFZCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 436.5, ALogP 0.92, HBA 10, HBD 4, PSA 182.63, QED 0.26
Compound (SMILES): Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: XAQRKJSXPMWKRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.58, ALogP 1.57, HBA 10, HBD 3, PSA 158.88, QED 0.27
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)n2N)cc1Cl
InChIKey: GMHUQSIXHTWUOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 540.05, ALogP 2.52, HBA 11, HBD 3, PSA 168.11, QED 0.22
Compound (SMILES): Nn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: WPQYQOKDKKLYJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 560.47, ALogP 2.87, HBA 11, HBD 3, PSA 168.11, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
InChIKey: CUUCLHRCIMVYFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 441.52, ALogP 0.64, HBA 8, HBD 4, PSA 174.34, QED 0.43
Compound (SMILES): N#Cc1cnn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1N
InChIKey: ONZHQMXVJMQHDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 377.41, ALogP 0.23, HBA 9, HBD 3, PSA 169.78, QED 0.58
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(N)c1C#N
InChIKey: ALCDVBXXBOCFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.51, ALogP 0.95, HBA 10, HBD 3, PSA 169.78, QED 0.51
Compound (SMILES): Nc1ncnc2c1cnn2CC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: IPLZGNZXMVFUPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 404.44, ALogP 0.3, HBA 10, HBD 3, PSA 171.77, QED 0.44
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2ncnc(N)c12
InChIKey: GIFXMVMRMGFSDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 450.53, ALogP 1.03, HBA 11, HBD 3, PSA 171.77, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)Cn3ncc4c(=O)[nH]cnc43)sc2c1
InChIKey: DHZAOJRHVCSCGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.42, ALogP 0.02, HBA 9, HBD 3, PSA 165.72, QED 0.43
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2nc[nH]c(=O)c12
InChIKey: QXJLKMQKBUIDKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.52, ALogP 0.74, HBA 10, HBD 3, PSA 165.72, QED 0.37
Compound (SMILES): N#Cc1cnn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1NC(=S)Nc1ccccc1
InChIKey: GULFCSJATVSWDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 512.6, ALogP 2.46, HBA 9, HBD 4, PSA 167.82, QED 0.28
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(NC(=S)Nc2ccccc2)c1C#N
InChIKey: CINWICXFRLTDDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.7, ALogP 3.18, HBA 10, HBD 4, PSA 167.82, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=S)NCCNC(=S)Nc3nc4ccc(S(N)(=O)=O)cc4s3)sc2c1
InChIKey: FRZBIBZMUGOBEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 602.8, ALogP 1.47, HBA 10, HBD 6, PSA 194.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=S)N3CCN(C(=S)Nc4nc5ccc(S(N)(=O)=O)cc5s4)CC3)sc2c1
InChIKey: NYUFDANXLXKAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 628.83, ALogP 1.91, HBA 10, HBD 4, PSA 176.64, QED 0.24
Compound (SMILES): CS/C(=N\c1nc2ccc(S(N)(=O)=O)cc2s1)NCCN/C(=N/c1nc2ccc(S(N)(=O)=O)cc2s1)SC
InChIKey: GAOYFSUEXBKHRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 630.85, ALogP 2.78, HBA 12, HBD 4, PSA 194.88, QED 0.13
Compound (SMILES): CS/C(=N\c1nc2ccc(S(N)(=O)=O)cc2s1)N1CCN(/C(=N/c2nc3ccc(S(N)(=O)=O)cc3s2)SC)CC1
InChIKey: AFDJBOASJSIGOR-ZDSKVHJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 656.89, ALogP 3.22, HBA 12, HBD 2, PSA 177.3, QED 0.24
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: NBABRWVWQSKDQY-CFRASDGPSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of human OGT using [3H]-UDP-GlcNAc as donor and recombinant nup2 as acceptor by Dixon plot analysis
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 623.42, ALogP -3.93, HBA 16, HBD 9, PSA 296.63, QED 0.11
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JPRVHSQHWXZSNC-UBDZBXRQSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of human OGT using [3H]-UDP-GlcNAc as donor and recombinant nup2 as acceptor by Dixon plot analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 623.42, ALogP -3.93, HBA 16, HBD 9, PSA 296.63, QED 0.11
Compound (SMILES): O=C(Oc1ccccc1)n1c(=O)oc2ccc(Cl)cc21
InChIKey: FYDGHUOMMFLMLH-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of nucleocytoplasmic OGT (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.67, ALogP 3.3, HBA 5, HBD 0, PSA 61.44, QED 0.69
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccccc1
InChIKey: BLWOBQRSCFXNIN-FYYLOGMGSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.57, ALogP 4.44, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HWAGPPNCQOIQQB-ZSDKEGLESA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11201
Assay: Inhibition of ST3Gal 1 (unknown origin) expressed in High Five cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 934.03, ALogP 2.23, HBA 8, HBD 12, PSA 315.07, QED 0.05
Compound (SMILES): O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7ccccc7S(=O)(=O)O)c(O)c56)n4)cc3)n2)c2c(O)c(/N=N/c3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
InChIKey: OVSNDJXCFPSPDZ-YGZNCWGHSA-N
Target: Alpha-(1,6)-fucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYC5
Assay: Inhibition of FucT-8 in human blood platelets
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1338.11
Compound (SMILES): C[C@H](CCCn1cc(CCCC(=O)O)nn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BXCGUSKABBJDQP-NSDFNNNCSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11201
Assay: Inhibition of ST3Gal 1 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.74, ALogP 6.12, HBA 5, HBD 2, PSA 88.24, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CCC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OFFHHADQGWYMRD-HYFGXOPYSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11201
Assay: Inhibition of ST3Gal 1 (unknown origin)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 668.79, ALogP 6.85, HBA 10, HBD 3, PSA 194.99, QED 0.12
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
InChIKey: QNHLJWJDHJGJKS-DXORJMCXSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of ST6N (unknown origin)
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 402.49, ALogP 2.94, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): CC(C)CCCCCCCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: MENGXVYYEDLFOP-UHFFFAOYSA-L
Target: Alpha-(1,3)-fucosyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11130
Assay: Inhibition of FucT-7 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 480.65, ALogP 5.54, HBA 6, HBD 2, PSA 127.2, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: OQRQPBFKTNNDOK-UHFFFAOYSA-L
Target: Alpha-(1,3)-fucosyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11130
Assay: Inhibition of FucT-7 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 480.65, ALogP 5.68, HBA 6, HBD 2, PSA 127.2, QED 0.2
Compound (SMILES): CC1CCN(CN2C(=O)/C(=C\c3ccc(C(C)(C)C)cc3)SC2=S)CC1
InChIKey: UKVHWRWCXUNIMN-QGOAFFKASA-N
Target: UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P17443
Assay: Inhibition of Escherichia coli MurG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.6, ALogP 4.87, HBA 4, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CC[C@@H](C(=O)O)[C@H](O)C2)c2ccccn12
InChIKey: PSVGIMRVVSJLCX-IAQYHMDHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 467.83, ALogP 3.51, HBA 6, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: PXZVETSQGNIYAQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 432.37, ALogP 4.97, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(F)cccc3Cl)n3c2CCCC3)c(F)c1
InChIKey: LYQOYBQJYMWTBG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.81, ALogP 4.75, HBA 4, HBD 1, PSA 72.19, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3Cl)n3c2CCCC3)c(F)c1
InChIKey: ZENLCDFVQUEFSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.27, ALogP 5.26, HBA 4, HBD 1, PSA 72.19, QED 0.57
Compound (SMILES): N#Cc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIKey: JBTNQIRSIMLEKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.83, ALogP 4.48, HBA 5, HBD 1, PSA 95.98, QED 0.62
Compound (SMILES): COc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIKey: XYJWRFFZVGIEEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.85, ALogP 4.62, HBA 5, HBD 1, PSA 81.42, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): N#Cc1cccc(C(F)(F)F)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIKey: GCPABWQSYTVJOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.38, ALogP 4.85, HBA 5, HBD 1, PSA 95.98, QED 0.45
Compound (SMILES): COc1cccc(C(F)(F)F)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIKey: QMZQFEKUHKOUPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 462.4, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): COc1ccc([C@H]2C(CN3CCN(c4ccc(OC)cc4)CC3)=NO[C@@H]3CCCC[C@H]23)cc1
InChIKey: LBNHCYQCKKBHGE-WYMJOSIYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 449.6, ALogP 4.55, HBA 6, HBD 0, PSA 46.53, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(CC3=NOC(C)(C)CC3c3ccccc3)CC2)cc1
InChIKey: CTYTWVYNLUZWIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.53, ALogP 4.16, HBA 5, HBD 0, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(CC3=NO[C@@H]4CCCC[C@@H]4[C@H]3c3ccccc3)CC2)cc1
InChIKey: ABNWMVURYILCJQ-SKBVVQJISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.57, ALogP 4.55, HBA 5, HBD 0, PSA 37.3, QED 0.71
Compound (SMILES): CC1(C)CC(c2ccccc2)C(CN2CCC(c3noc4cc(F)ccc34)CC2)=NO1
InChIKey: BELOOOVTNYOWCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.52, ALogP 5.49, HBA 5, HBD 0, PSA 50.86, QED 0.56
Compound (SMILES): Fc1ccc2c(C3CCN(CC4=NO[C@@H]5CCCC[C@@H]5[C@H]4c4ccccc4)CC3)noc2c1
InChIKey: XVLXLYYBNIGSNU-BBVWWWHTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 447.55, ALogP 5.88, HBA 5, HBD 0, PSA 50.86, QED 0.5
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)C(CN2CCC(c3noc4cc(F)ccc34)CC2)=NO1
InChIKey: MHIKNCMHNKLWMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.96, ALogP 6.14, HBA 5, HBD 0, PSA 50.86, QED 0.47
Compound (SMILES): CC1(C)CC(c2ccccc2)C(CN2CCN(c3cccc(Cl)c3Cl)CC2)=NO1
InChIKey: VLQFQWHSVBLMNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 432.4, ALogP 5.45, HBA 4, HBD 0, PSA 28.07, QED 0.64
Compound (SMILES): c1ccc([C@H]2C(Cn3c4ccccc4c4ccccc43)=NO[C@@H]3CCCC[C@H]23)cc1
InChIKey: OMKSAZYYKOPEHV-ZDJNHPEVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.52, ALogP 6.52, HBA 3, HBD 0, PSA 26.52, QED 0.39
Compound (SMILES): COc1ccc([C@H]2C(Cn3c4ccccc4c4ccccc43)=NO[C@@H]3CCCC[C@H]23)cc1
InChIKey: OUUNCNBZJBPHSV-MLKSZZLFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 424.54, ALogP 6.53, HBA 4, HBD 0, PSA 35.75, QED 0.37
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)C(Cn2c3ccccc3c3ccccc32)=NO1
InChIKey: RWXBISJRHAJBBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 402.93, ALogP 6.79, HBA 3, HBD 0, PSA 26.52, QED 0.37
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: VDCMSAPMMOGVEM-IIKZURRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 388.47, ALogP 3.18, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: OCQYSVXHJKZEAM-ZXDAUSHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.61