lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain by isothermal titration calorimetry
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
InChIKey: ZVYCZICBBIUVHC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.55, ALogP 4.43, HBA 6, HBD 0, PSA 56.32, QED 0.43
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human PB1 isoform 5 expressed in BL21 (DE3)-R3-BirA cells by isothermal titration calorimetry
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to BRPF2 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 isoform 1 co-expressed with H4 histone in HEK293 cells preincubated for 18 hrs followed by addition of nano-BRET furimazine as substrate measured within 5 mins by nanoBRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): O=C(CCCCCc1cn(-c2ccccc2-c2ccccc2)nn1)NCc1cccnc1
InChIKey: DSTUESGRPXXFBJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human SH-SY5Y cells assessed as NAD depletion incubated for 16 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.54, ALogP 4.75, HBA 5, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): O=C(CCCCCc1cn(-c2ccccc2-c2ccccc2)nn1)NCCc1cccnc1
InChIKey: MUYWBGVUCXUXRK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human SH-SY5Y cells assessed as NAD depletion incubated for 16 hrs
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.56, ALogP 4.79, HBA 5, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@@](OP(=O)(O)O)(c4ccccc4)OC[C@H]3O2)cc1/C=C/P(=O)(O)O
InChIKey: WLHKBUHCMSLRMH-OAIWFRFLSA-N
Target: 5'(3')-deoxyribonucleotidase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPB1
Assay: Inhibition of N-terminal hexaHis-tagged human mitochondrial 5'(3')-deoxynucleotidase using dUMP as substrate
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.31, ALogP 0.31, HBA 9, HBD 5, PSA 206.84, QED 0.33
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccc5nc(-c6cccc(OC)c6)[nH]c5c4)cc3[nH]2)c1
InChIKey: LFYJKLSUGLJYKG-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase supercoiling activity
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 446.51, ALogP 6.46, HBA 4, HBD 2, PSA 75.82, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIKey: CDGVTULYNISERM-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase supercoiling activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.51, ALogP 7.06, HBA 2, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
InChIKey: QHZBBYLAKDGXAM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Competitive inhibition of recombinant TNIK (unknown origin) using LRRKtide as substrate after 1 hr in presence of 3 uM ATP
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 430.33, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCc1cn(-c2ccccc2-c2ccccc2)nn1
InChIKey: QXPHTSXTCFFING-WUKNDPDISA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human SH-SY5Y cells assessed as NAD depletion incubated for 16 hrs
Measurement: IC50 = 0.0509 nM (pChEMBL 10.289999961853027)
Descriptors: MW 437.55, ALogP 4.87, HBA 5, HBD 1, PSA 72.7, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FAONOPSUQKRGAX-PEAOEFARSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 990.18, ALogP -2.68, HBA 11, HBD 14, PSA 404.89, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WCCHVVMHWNBYPX-PEAOEFARSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 1033.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: BQBLRVAWYXTIRR-IURAFAQNSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1271.66
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CNCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FMLNZTDPRUXRKS-DKKXDTQASA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1371.79
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CCCCCCCCCCCCCCCC)CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: JQNXGWPBDJPKJI-WGSYXVSUSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1596.22
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(=O)c1cccnc1
InChIKey: WLCCAYLWTHJGKL-NRNPVHEPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1476.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)(C)C(N)=O
InChIKey: PJEHVZMSSMHRIX-ZTYVOHGWSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1118.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O
InChIKey: FNLRHCKDWBNOEN-IAUAMBRNSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1380.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: WYWILZFAEKZNSS-ZOOWYRFPSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1434.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CS)C(N)=O
InChIKey: AZRXIOXWFWDJLM-VFTSCDHBSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as change in intracellular calcium flux by fluorescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1442.83
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=C=S)cc12
InChIKey: YIYLMDVRSNXYOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulator activity at human CB1R expressed in CHO cells assessed as enhanced binding of [3H]CP55,940 after 60 mins by liquid scintillation spectrometric analysis
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 432.59, ALogP 5.43, HBA 4, HBD 2, PSA 60.49, QED 0.39
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=[N+]=[N-])cc12
InChIKey: UIIHDWBTJXGJBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55,940 addition measured for 90 mins by PathHunter assay
Measurement: EC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.53, ALogP 5.63, HBA 3, HBD 2, PSA 96.89, QED 0.3
Compound (SMILES): [N-]=[N+]=NCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: JJHMNMIZOHGQLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55,940 addition measured for 90 mins by PathHunter assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.97, ALogP 5.64, HBA 3, HBD 2, PSA 96.89, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVBGVSFZIBQZKG-DUQWPARQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 110.35 nM (pChEMBL 6.960000038146973)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2)c2c(-c3cnc(-c4cccnc4)s3)n[nH]c2[nH]1
InChIKey: GPTXKTBHBIQZEL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATPase activity using pBR322 DNA as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 371.43, ALogP 4.1, HBA 5, HBD 2, PSA 87.32, QED 0.5
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]nc(-c3cnc(-c4cccnc4)s3)c12
InChIKey: WLVDKGGIDBZCCK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATPase activity using pBR322 DNA as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3248 nM (pChEMBL 5.489999771118164)
Descriptors: MW 309.35, ALogP 2.75, HBA 5, HBD 2, PSA 87.32, QED 0.6
Compound (SMILES): O=c1ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c2[nH]1
InChIKey: JCIZDZAGSUATFA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATPase activity using pBR322 DNA as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 295.33, ALogP 2.44, HBA 5, HBD 2, PSA 87.32, QED 0.59
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: WCDFXVWDGHHCSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from human S1P1 receptor expressed on CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.63, ALogP 6.79, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): O=C(NCCc1ccc(N2CCCCC2)cc1)c1[nH]c2ccc(Cl)cc2c1CCN=C=S
InChIKey: HCEQRQFUJFEIJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55,940 addition measured for 90 mins by PathHunter assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 467.04, ALogP 5.43, HBA 4, HBD 2, PSA 60.49, QED 0.34
Compound (SMILES): [N-]=[N+]=Nc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIKey: LAVRGFYZHOYEFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55,940 addition measured for 90 mins by PathHunter assay
Measurement: EC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.46, ALogP 5.93, HBA 4, HBD 2, PSA 106.02, QED 0.32
Compound (SMILES): O=C(Nc1ccc(N=C=S)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: UPBABYTUWFYDNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55,940 addition measured for 90 mins by PathHunter assay
Measurement: EC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 415.52, ALogP 5.73, HBA 5, HBD 2, PSA 69.62, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: IEBDUSKHJNOFNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at human CB1R expressed in CHO-K1 cells assessed as inhibition of CP55,940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55,940 addition measured for 90 mins by PathHunter assay
Measurement: EC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 462.55, ALogP 6.22, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
InChIKey: ZXZQKHBNVGUISZ-OQLLNIDSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: HKDCGILVWMDWEN-REZTVBANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.11, ALogP 3.32, HBA 4, HBD 2, PSA 92.75, QED 0.73
Compound (SMILES): Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: PYIBVOVUEMIVFG-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 290.34, ALogP 2.1, HBA 4, HBD 2, PSA 92.75, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIKey: YLZCXFNEZYMLLJ-LZYBPNLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.21, ALogP 2.55, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1
InChIKey: PMWKACHIQCGHSD-LZYBPNLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.76, ALogP 2.44, HBA 4, HBD 2, PSA 92.75, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: RYYKDXCWLZFTCU-HYARGMPZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.44, ALogP 3.66, HBA 4, HBD 1, PSA 81.75, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: ZBUILKZAUXTOSA-REZTVBANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.21, ALogP 3.1, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2O)cc1
InChIKey: AAUFHLHZUYBELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 278.33, ALogP 1.65, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1
InChIKey: QKZSRLOSFYYOGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 436.12, ALogP 3.18, HBA 4, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): Cc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: DJMASVGBPFTKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 292.36, ALogP 1.96, HBA 4, HBD 3, PSA 92.42, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1
InChIKey: WYGRGDRZBZTNBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 357.23, ALogP 2.41, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YTMZVBZYPIINAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 276.36, ALogP 2.25, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XOGDITZCAXDMCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 368.46, ALogP 3.53, HBA 4, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1
InChIKey: LQYZOJLODAHKHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 347.22, ALogP 2.96, HBA 4, HBD 3, PSA 92.42, QED 0.79
Compound (SMILES): CN(C)c1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LTKHAOIYRFOKFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 305.4, ALogP 2.01, HBA 4, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)CCCC4)ccc2=O)cc1
InChIKey: RUQTUXXDADUUIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 381.46, ALogP 2.43, HBA 5, HBD 1, PSA 95.05, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cc4ccccc4)cc3)ccc2=O)cc1
InChIKey: MLHPGRZXKSDTCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 417.49, ALogP 3.14, HBA 5, HBD 1, PSA 95.05, QED 0.54
Compound (SMILES): CCCc1ccc(-c2ccc(=O)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: GTUTZABHNNYXKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 369.45, ALogP 2.5, HBA 5, HBD 1, PSA 95.05, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4c5c(cccc35)CC4)ccc2=O)cc1
InChIKey: FROJFHCODSNRJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.46, ALogP 2.8, HBA 5, HBD 1, PSA 95.05, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)CCC4)ccc2=O)cc1
InChIKey: ASVFSKMFGSPSTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 367.43, ALogP 2.04, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): CCOc1ccc(-c2ccc(=O)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: XYEWQCLAORPMAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.42, ALogP 1.95, HBA 6, HBD 1, PSA 104.28, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)ccc2=O)cc1
InChIKey: KGZZBTVPKLHNIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 419.46, ALogP 3.34, HBA 6, HBD 1, PSA 104.28, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C4CCCCC4)cc3)ccc2=O)cc1
InChIKey: XBXATBPOUKZARK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 409.51, ALogP 3.59, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(I)cc3)ccc2=O)cc1
InChIKey: NTTWKWJVMNAIGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 453.26, ALogP 2.15, HBA 5, HBD 1, PSA 95.05, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIKey: RVTCKLNSMDIZLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 345.36, ALogP 1.69, HBA 5, HBD 1, PSA 95.05, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Br)cc3)ccc2=O)cc1
InChIKey: WNJFYNRNBYCFGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 406.26, ALogP 2.31, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)ccc2=O)cc1
InChIKey: CPIAZPLWSSWLEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenyl acetate as substrate by esterase assay
Measurement: Ki = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 363.35, ALogP 1.83, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: AEIVDBATQVVQFS-RCCKNPSSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 353.42, ALogP 3.26, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): Cc1ccccc1-c1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1
InChIKey: KZOLDOJCWPFTDL-PXLXIMEGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 367.45, ALogP 3.57, HBA 4, HBD 3, PSA 90.79, QED 0.27
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccccn2)cc1)NO
InChIKey: JIUXQGFMZKHYME-KGENOOAVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccnc2)cc1)NO
InChIKey: SOSXJHXYTVYMTE-FYJGNVAPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2ccncc2)cc1)NO
InChIKey: DZJZQNLBLZSWDQ-KGENOOAVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.41, ALogP 2.65, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cncnc2)cc1)NO
InChIKey: IMLRCIJPRAFHAV-UFFVCSGVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 355.4, ALogP 2.05, HBA 6, HBD 3, PSA 116.57, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccs2)cc1)NO
InChIKey: MSBSKEZZBZJPHP-CPNJWEJPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.45, ALogP 3.32, HBA 5, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1
InChIKey: QCPBJKRCLFMXLT-LICLKQGHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.25, ALogP 2.36, HBA 5, HBD 3, PSA 100.02, QED 0.26
Compound (SMILES): COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCCC(=O)NO
InChIKey: BLFYTNNCLMBCJO-LICLKQGHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.38, ALogP 1.32, HBA 7, HBD 4, PSA 129.48, QED 0.22
Compound (SMILES): O=C(CCCCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: BRWRMTIGOLBNCP-CJLVFECKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.45, ALogP 3.65, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): O=C(CCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1)NO
InChIKey: JFEZCHSJOLHFSK-XSFVSMFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 339.4, ALogP 2.87, HBA 4, HBD 3, PSA 90.79, QED 0.3
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1C(F)(F)F
InChIKey: JAGKQDVFEZAXDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: HAFRNJXLJDDRRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: JDOORKUZGBSKNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: KPSNSIQILVDOIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: XPJXJBMDXCUVRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.31, ALogP 3.05, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIKey: AEXZCDSGHARLRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.3, ALogP 2.17, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIKey: AWMOAZTUTVLRFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.76, ALogP 2.68, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(Br)cc1
InChIKey: HEMLKQMQAFHMID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.21, ALogP 2.79, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FEEPYZGZJFLONU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.31, ALogP 1.94, HBA 5, HBD 0, PSA 97.59, QED 0.64
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: MOSTYHKYQCUWGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 1.72, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(F)cc2)S(=O)(=O)O1
InChIKey: QTGYNOVFUHWAHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)O1
InChIKey: NGJPMPYTTZGOQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.72, ALogP 1.85, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIKey: GOGAOWVWSWUKHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): COc1cccc(C(=O)CN2C(=O)C=C(C)OS2(=O)=O)c1
InChIKey: HZWYPJUCFNEDNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.32, ALogP 0.89, HBA 6, HBD 0, PSA 89.98, QED 0.77
Compound (SMILES): CC1=CC(OCC(=O)c2ccc(Br)cc2)=NS(=O)(=O)O1
InChIKey: OXPGWGBPMSFWIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.19, ALogP 2.23, HBA 5, HBD 0, PSA 82.03, QED 0.77
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIKey: AYFURZQJXAYOBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1749 nM (pChEMBL 5.760000228881836)
Descriptors: MW 326.29, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.45
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc(C#N)cc2)S(=O)(=O)O1
InChIKey: KDBRIXOWSMBZML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.3, ALogP 0.75, HBA 6, HBD 0, PSA 104.54, QED 0.76
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccc(-c3ccccc3)cc2)S(=O)(=O)O1
InChIKey: FTDYLXKSXXTXOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 2.54, HBA 5, HBD 0, PSA 80.75, QED 0.79
Compound (SMILES): CC1=CC(OCC(=O)c2ccc(Cl)cc2Cl)=NS(=O)(=O)O1
InChIKey: GIXCAZJKYIVDFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.18, ALogP 2.77, HBA 5, HBD 0, PSA 82.03, QED 0.78
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Sc1ccccc1[N+](=O)[O-]
InChIKey: XTEABMFZLAEEKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 2.45, HBA 6, HBD 0, PSA 97.59, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
InChIKey: JXJJQOHWSVYHLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 433.3, ALogP 2.75, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: APJUZAGRSMLTLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 321.42, ALogP 3.44, HBA 3, HBD 3, PSA 57.78, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1ccn[nH]1
InChIKey: OJQALHBLSWWPHJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 227.33, ALogP 1.63, HBA 3, HBD 3, PSA 57.78, QED 0.49
Compound (SMILES): O=C(NCCCCCCS)c1cc(C2CCCCC2)n[nH]1
InChIKey: IZLZQCGILASHEY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.48, ALogP 3.68, HBA 3, HBD 3, PSA 57.78, QED 0.51
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccccc2)n[nH]1
InChIKey: SZTCVPCNBUBKBA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.43, ALogP 3.3, HBA 3, HBD 3, PSA 57.78, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1OC
InChIKey: KATIKUFCGSOWFA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 363.48, ALogP 3.31, HBA 5, HBD 3, PSA 76.24, QED 0.45
Compound (SMILES): COc1cc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc(OC)c1OC
InChIKey: HIUNIEQHYXYXSL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.51, ALogP 3.32, HBA 6, HBD 3, PSA 85.47, QED 0.4
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1
InChIKey: NUVBVOUKGLEFEW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.53, ALogP 4.96, HBA 3, HBD 3, PSA 57.78, QED 0.36
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cccc3ccccc23)n[nH]1
InChIKey: DMZKVNPCIQQAQC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 353.49, ALogP 4.45, HBA 3, HBD 3, PSA 57.78, QED 0.41
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIKey: IHZUFYDWUXKHAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.49, ALogP 4.45, HBA 3, HBD 3, PSA 57.78, QED 0.41
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1
InChIKey: KYZMEJZVXICXQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cccnc2)n[nH]1
InChIKey: UMHAIDYPJKYSES-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccccn2)n[nH]1
InChIKey: VRGLHLDCWONREK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cnccn2)n[nH]1
InChIKey: GYWQCXUVPDWXRB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 305.41, ALogP 2.09, HBA 5, HBD 3, PSA 83.56, QED 0.51
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2c[nH]c3ccccc23)n[nH]1
InChIKey: QTJRTUWSBZMZMT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 342.47, ALogP 3.78, HBA 3, HBD 4, PSA 73.57, QED 0.37
Compound (SMILES): COc1ccc2ccc3occ(CNC(C)=O)c3c2c1
InChIKey: QPKNKIVHVXHLQH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 269.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.47, QED 0.79