lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3oc4ccccc4c(=O)c3c2)CC1.Cl
InChIKey: CEDQMAWSLGGYBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 400.48, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: VCBOOPKKNOXUFP-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(S(=O)(=O)O)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZJYALGSOGMHDQC-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CCCC1
InChIKey: JMDRAMDTWLAOHD-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.5, ALogP 3.83, HBA 6, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C(C)C
InChIKey: PMMISILPBLQWSZ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.48, ALogP 2.96, HBA 7, HBD 1, PSA 90.9, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F
InChIKey: XDUIHJCDFMNCIS-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 448.42, ALogP 3.98, HBA 6, HBD 0, PSA 67.15, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1[C@H]1CCOC1
InChIKey: HXPKCEXQOBXOIS-DLBZAZTESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.46, ALogP 2.82, HBA 7, HBD 0, PSA 76.38, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnn(-c2ncccc2C(F)(F)F)c1C
InChIKey: ZZZJRULMCGMYRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.43, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2cccnc2)s1
InChIKey: ZLBVVUMOZWDVAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.47, ALogP 4.26, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XHVZGOCXMKSHJQ-YUBGWGQWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 508.58, ALogP 1.91, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
InChIKey: ARWNSSJFJLNQOG-AATRIKPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.51, ALogP 5.26, HBA 5, HBD 2, PSA 53.96, QED 0.5
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cn[nH]c1
InChIKey: DDHRKINLNCDPNG-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.44, ALogP 3.08, HBA 7, HBD 1, PSA 95.83, QED 0.55
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cc[nH]n1
InChIKey: QCJIMVKECGDPPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.44, ALogP 3.08, HBA 7, HBD 1, PSA 95.83, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cnn(C)c1
InChIKey: RVEBOFKFYDCQPT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.46, ALogP 3.1, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccn(C)n1
InChIKey: JMVCDNFYMJCUDW-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.46, ALogP 3.1, HBA 8, HBD 0, PSA 84.97, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CCOCC1
InChIKey: NILXCNICWMPUMM-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.52, ALogP 2.73, HBA 8, HBD 1, PSA 100.13, QED 0.69
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1[C@H]1CCOC1
InChIKey: PBCXNVUBDXBJNG-WCQYABFASA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.49, ALogP 2.34, HBA 8, HBD 1, PSA 100.13, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cn[nH]c1
InChIKey: CPDRDZZZFNTJCE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of GST-tagged Plk2 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.46, ALogP 2.61, HBA 8, HBD 2, PSA 119.58, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)C(CCC(=O)O)C2)nc1C(F)(F)F
InChIKey: JTJZGXVVDAEPIA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 624.02, ALogP 3.32, HBA 10, HBD 2, PSA 170, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2C)nc1C
InChIKey: CSJGQSBCSQFHSP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 512.01, ALogP 2.76, HBA 9, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): O=C(c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1)C1CC1
InChIKey: VEJNOPYLXFLQPA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.41, ALogP 3.26, HBA 7, HBD 1, PSA 99.68, QED 0.65
Compound (SMILES): CN(C)c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
InChIKey: GYDUDZPNGRTASE-ONEGZZNKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 21250 nM (pChEMBL 4.670000076293945)
Descriptors: MW 376.46, ALogP 4.65, HBA 5, HBD 4, PSA 75.96, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-YJBOKZPZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OCc1ccccc1
InChIKey: FORKMQOAVASSQR-JXSIRYTQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fluorescence assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.72, ALogP 5.63, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XLLVCULLOGKYOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): O=c1[nH]c(=S)[nH]c2cc(-c3ccccc3)nn12
InChIKey: VZURCIBUBGHDQZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 244.28, ALogP 1.75, HBA 4, HBD 2, PSA 65.95, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C(F)(F)F
InChIKey: PJSGCRCJPIGURW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 551.96, ALogP 3.08, HBA 9, HBD 1, PSA 132.7, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F
InChIKey: RVOZZBFXTUFWAQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.48, ALogP 2.37, HBA 8, HBD 1, PSA 132.7, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)nc1C(F)(F)F
InChIKey: HWIBBJSFZYEVKI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 525.51, ALogP 2.68, HBA 8, HBD 1, PSA 132.7, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F
InChIKey: QPTUDBWQWSMCEA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 545.93, ALogP 3.02, HBA 8, HBD 1, PSA 132.7, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIKey: RQEHXCUFAJNTHP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.39, ALogP 2.85, HBA 8, HBD 1, PSA 108.91, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3Cl)CC2)c(Cl)c1
InChIKey: ICIHBWFXUFQYTQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 487.37, ALogP 2.79, HBA 7, HBD 1, PSA 108.91, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)C2)nc1C
InChIKey: DXRGSOKOVRDWNW-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 483.96, ALogP 2.03, HBA 9, HBD 2, PSA 141.49, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)nc1C
InChIKey: LROWHZKBLPBFIX-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.49, ALogP 1.32, HBA 8, HBD 2, PSA 141.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)C2)nc1C
InChIKey: SFEMQHGKMZJZDT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.93, ALogP 1.97, HBA 8, HBD 2, PSA 141.49, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C
InChIKey: WWDNTQYRTZSERA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.51, ALogP 1.46, HBA 8, HBD 2, PSA 141.49, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: GFVMYYVRTZJDHI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.01, ALogP 2.81, HBA 9, HBD 2, PSA 141.49, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1C
InChIKey: KVFVNZJNEHTWDB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 505.98, ALogP 2.75, HBA 8, HBD 2, PSA 141.49, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: VHZYXGNZMRAFNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.99, ALogP 2.37, HBA 9, HBD 1, PSA 132.7, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
InChIKey: PRVVDXMDRTTWIS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.54, ALogP 1.8, HBA 8, HBD 1, PSA 132.7, QED 0.63
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: PHZXEFQHQGATEP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.92, ALogP 2.13, HBA 7, HBD 1, PSA 108.91, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)c(Cl)c1
InChIKey: PSJMJDNZFUDWHS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 466.95, ALogP 2.44, HBA 7, HBD 1, PSA 108.91, QED 0.67
Compound (SMILES): CC(C)(C)c1cc2[nH]c(=S)[nH]c(=O)n2n1
InChIKey: DCWAJKBRVZWXPQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis
Measurement: IC50 = 55718.57 nM (pChEMBL 4.25)
Descriptors: MW 224.29, ALogP 1.38, HBA 4, HBD 2, PSA 65.95, QED 0.66
Compound (SMILES): C=C1[C@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O
InChIKey: GVGJRXSJJHLPGZ-KDAKKWOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 258.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 318.46, ALogP 4.01, HBA 2, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4ccc(F)cc4)[C@@H]2CC[C@H]1C3
InChIKey: PBXADCZDDJNKAG-SOPYJPCSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.58, ALogP 6.67, HBA 1, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)NC45CC6CC(CC(C6)C4)C5)[C@@H]2CC[C@H]1C3
InChIKey: HJWWPMKMOZZXEP-LWYVQLAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.71, ALogP 6.98, HBA 1, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5ccc(F)cc5)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: WZBMHZHKXSXVOJ-DHWOETJDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.58, ALogP 4.61, HBA 3, HBD 4, PSA 81.59, QED 0.51
Compound (SMILES): C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5cccc6ccccc56)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: XGYMDBRMYXHDIS-TWUALPNMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.65, ALogP 5.62, HBA 3, HBD 4, PSA 81.59, QED 0.43
Compound (SMILES): C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)NC5CCCCC5)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: XCRWPEYIRHEUAU-RREXJYQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.63, ALogP 4.28, HBA 3, HBD 4, PSA 81.59, QED 0.49
Compound (SMILES): C=C1[C@H]2C[C@H](OC(=S)SC)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIKey: IDZGFTWAKKXSDG-DUWCLZLWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as inhibition of [3H]cortisone conversion to [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.63, ALogP 4.65, HBA 5, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: AJRQIXBBIDPNGK-BVSLBCMMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.65, ALogP 3.83, HBA 7, HBD 3, PSA 126.49, QED 0.32
Compound (SMILES): CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBUOSAKACWCALS-IOOJMYGHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 570.53, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIKey: ZSZGGSIFAMXPIG-CPASSRBFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 518.49, ALogP 4.17, HBA 5, HBD 4, PSA 105.38, QED 0.42
Compound (SMILES): O=c1oc2ccccc2c2c1cnn2-c1ccccc1
InChIKey: FCEYJZUAYRXKOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.13, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 assessed as dissociation constant
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 616.49, ALogP 6.94, HBA 5, HBD 3, PSA 111.45, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Br)c1
InChIKey: GJRBIABNOIMWTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.69, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Br)c1
InChIKey: IMNAZTLPVPEWJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 448.14, ALogP 3.04, HBA 3, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)cc1
InChIKey: QJKVEKPUZJABLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 399.27, ALogP 2.29, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1
InChIKey: ZWWUPCWWOVRNDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 322.36, ALogP 1.33, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: ITMKYTFEDWQHSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 338.82, ALogP 1.85, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2Br)cc1
InChIKey: MPWAZGCSYGMTMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 383.27, ALogP 1.96, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WETAEZHEJUPLKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 334.4, ALogP 1.2, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(F)cc2)cc1
InChIKey: JGCHJYBPEZRKBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 336.39, ALogP 1.37, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2Br)cc1
InChIKey: KVOCNGDMORDPPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 397.29, ALogP 2, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(F)cc2)s1
InChIKey: IWCORHPCOLHGPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 316.34, ALogP 0.51, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1
InChIKey: IFRBJROFIFHRBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 332.79, ALogP 1.02, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2Br)s1
InChIKey: IDIYEHMJGWCWOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 377.25, ALogP 1.13, HBA 6, HBD 2, PSA 115.04, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: DFEXODLDSRVQHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 328.38, ALogP 0.38, HBA 7, HBD 2, PSA 124.27, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: POUHLCQEYWVCGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: USKDWCPNOSFAFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)cc1
InChIKey: FCCAEBGOBZCBEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QEYSHHQUCRXTNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 320.37, ALogP 1.52, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(F)c1
InChIKey: TWVZAKBBISIFKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 326.32, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(F)c1
InChIKey: BVQQQSDIXFJTQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(F)c1
InChIKey: YKNOQTHFSZLRAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 387.23, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: FLABLHJUVZYKID-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 338.36, ALogP 1.66, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Cl)c1
InChIKey: AATZUTDBJZAJGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Cl)c1
InChIKey: MRESXFBRGBARJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 359.23, ALogP 2.82, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Cl)c1
InChIKey: PQEGPZMUFAJBNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 403.69, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)cc1
InChIKey: HJWWGJBIXYZPOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 354.82, ALogP 2.18, HBA 4, HBD 2, PSA 98.49, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Br)c1
InChIKey: GJOSLHKGRXFLKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 387.23, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]cnc34)CC2)CC1
InChIKey: SMJJKUKILIABKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.62, ALogP -0.06, HBA 7, HBD 3, PSA 121.87, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cccc4[nH]cnc24)C3)CC1
InChIKey: APHNFVMFNAFHIP-SKDQJUDHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 490.63, ALogP 0.23, HBA 7, HBD 3, PSA 121.87, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1
InChIKey: ZMWMLWGNIHSFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.59, ALogP -0.3, HBA 7, HBD 3, PSA 121.87, QED 0.51
Compound (SMILES): CCc1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RGFKOYDSKUBPIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 506.67, ALogP 0.51, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: XSOUQQFRYGKIGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.7, ALogP 1.07, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]c(C5CC5)nc34)CC2)CC1
InChIKey: GKXVRBQVTDCQMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.68, ALogP 0.82, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CC(C)(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RCBBDNFCXSBDIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 534.73, ALogP 1.24, HBA 7, HBD 3, PSA 121.87, QED 0.47
Compound (SMILES): CC(F)(F)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RXKLPZCVAQKBQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.65, ALogP 1.05, HBA 7, HBD 3, PSA 121.87, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]c(-c5ccccc5)nc34)CC2)CC1
InChIKey: OPWPTXBWGBOQAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 554.72, ALogP 1.61, HBA 7, HBD 3, PSA 121.87, QED 0.37
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CCN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: HXAMYUTYZROIIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.67, ALogP 1.71, HBA 6, HBD 2, PSA 101.64, QED 0.58
Compound (SMILES): COC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: VGWMVWNOQKELRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 470.62, ALogP 2.51, HBA 6, HBD 2, PSA 93.8, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: JHISKEZJFUUGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.62, ALogP 2.29, HBA 5, HBD 2, PSA 84.57, QED 0.67
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN(C)S(C)(=O)=O)CC3)cccc2[nH]1
InChIKey: INMZEMMKDSQLJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 465.62, ALogP 1.38, HBA 6, HBD 3, PSA 118.63, QED 0.51
Compound (SMILES): COC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIKey: HKJSZEAARPYKSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.56, ALogP 2.19, HBA 6, HBD 3, PSA 110.79, QED 0.57
Compound (SMILES): CC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIKey: SWAXUQYHWXHRRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.57, ALogP 1.97, HBA 5, HBD 3, PSA 101.56, QED 0.6
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: HRBNJCZQEOOCBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 475.66, ALogP 2.8, HBA 5, HBD 2, PSA 98.4, QED 0.64
Compound (SMILES): COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: MZOITCJKGUIQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 455.6, ALogP 3.61, HBA 5, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: LPYIFDLQYWSXGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 439.6, ALogP 3.39, HBA 4, HBD 2, PSA 81.33, QED 0.72
Compound (SMILES): CN(C)/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: YHOCGQJMUGVVGJ-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 609.69, ALogP -2.92, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: AUFPKYMBJJTQQY-ASDGIDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 649.75, ALogP -1.99, HBA 10, HBD 8, PSA 233.37, QED 0.17
Compound (SMILES): CS/C1=N/CCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: GAWSKCFDFOOTLJ-YSLHKSLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 781.98, ALogP -0.03, HBA 11, HBD 9, PSA 259.23, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: IROFCLBXPGPSGK-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 750.9, ALogP -1.43, HBA 11, HBD 10, PSA 285.25, QED 0.14
Compound (SMILES): C/N=C1/NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: IAPZDEZJKBZLCA-YSLHKSLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 764.93, ALogP -1.17, HBA 9, HBD 10, PSA 271.26, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N(C)C)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WFXZXRWRRTWJEK-LUKCZKMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 778.96, ALogP -0.83, HBA 11, HBD 9, PSA 262.47, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N2CCCC2)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WJGHUXVLGKRHLF-UBLLTGQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 804.99, ALogP -0.29, HBA 11, HBD 9, PSA 262.47, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MNTOUKHSDQFMMF-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 598.69, ALogP -2.96, HBA 8, HBD 9, PSA 229.8, QED 0.15
Compound (SMILES): CS/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: SFIREGVLUZEACS-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2235 nM (pChEMBL 5.650000095367432)
Descriptors: MW 612.71, ALogP -2.12, HBA 10, HBD 8, PSA 230.13, QED 0.17