lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to TRIM24 bromodomain (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Binding affinity to human CENP-E T183A mutant assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using fluorescent as substrate measured for 30 mins by fluorescence based microtiter plate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human FPPS (1 to 353 residues) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12
InChIKey: MGKCTMFWUSMCJX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.65, ALogP 6.2, HBA 7, HBD 2, PSA 109.47, QED 0.24
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by luminescence assay
Measurement: XC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: Binding affinity to BRD8 bromodomain (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Binding affinity to human CENP-E K184T mutant assessed as inhibition constant
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorescent as substrate measured for 10 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 18935 nM (pChEMBL 4.71999979019165)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using IPP and GPP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human OPRK-1 by SPA
Measurement: XC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Binding affinity to human CENP-E I182L/T183A mutant assessed as inhibition constant
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 (379 to 382 residues) using (Arg-His-Lys-Lys(Ac)) as substrate incubated for 60 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QBL1
Assay: Inhibition of recombinant Leishmania major FPPS expressed in Escherichia coli BL21(DE3) using GPP and [14C]IPP as substrate incubated for 15 mins by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human OPRM-1 by SPA
Measurement: XC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) TR-FRET analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Binding affinity to human CENP-E I182L/K184T mutant assessed as inhibition constant
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 (379 to 382 residues) using (Arg-His-Lys-Lys(Ac)) as substrate incubated for 60 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a by intracellular Ca luminescence assay
Measurement: XC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) TR-FRET analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of microtubule-stimulated ATPase activity of C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) in presence of ATP
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 (379 to 382 residues) using (Arg-His-Lys-Lys(Ac)) as substrate incubated for 60 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P22939
Assay: Inhibition of Escherichia coli FPPS
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha 1 nAChR by intracellular Ca fluorescence assay
Measurement: XC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of ATPase activity of C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) in presence of ATP
Measurement: IC50 = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Blockade of human NaV1.5 by electrophysiology assay
Measurement: XC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Uncompetitive binding affinity to C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) assessed as apparent inhibition constant in presence of ATP
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Induction of CYP3A4 (unknown origin) by PXR-transactivation assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AhR by TR-FRET assay
Measurement: XC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Uncompetitive binding affinity to microtubule-stimulated ATPase activity of C-terminal 6-his-tagged CENP-E (2 to 340 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) assessed as apparent inhibition constant
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of fluorescein labeled probe binding to human recombinant JAK1 JH1 domain incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR by luciferase reporter assay
Measurement: XC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of fluorescein labeled probe binding to human recombinant JAK2 JH1 domain incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Blockade of human OATP1B1 by imaging analysis
Measurement: XC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of fluorescein labeled probe binding to human recombinant JAK3 JH1 domain incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein labeled probe binding to human recombinant TYK2 JH1 domain incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 5323 nM (pChEMBL 5.269999980926514)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Allosteric inhibition of fluorescein labeled probe binding to His-tagged recombinant human TYK2 pseudokinase JH2 domain (575-869 residues) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of fluorescein labeled probe binding to human recombinant JAK1 JH2 incubated for 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 pseudokinase domain (unknown origin)
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 in human Vgamma9/Vdelta2 T-cells assessed as activation of Vgamma9/Vdelta2 T-cells by upregulation of CD69 and CD25 after 18 hrs
Measurement: EC50 = 486.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as reduction in IFN-alpha stimulated TYK2 phosphorylation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35