lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=O)CNC(=O)CC(CC(=O)NCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C)NC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: CZZNOVXIVNEEKN-ZJMCIECFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 2128.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)nc3s2)CC1
InChIKey: GVKWJWXRSWROJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3o2)CC1
InChIKey: BHHHVZLVHGUWMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.58, ALogP 1.68, HBA 9, HBD 1, PSA 120.69, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: WPLCPVNQQBBJBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 490.62, ALogP 0.64, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): c1cc(-c2nc(N3CCOCC3)c3ccsc3n2)c2cn[nH]c2c1
InChIKey: JFOPZQXMAMQTAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccsc3n2)cn1
InChIKey: LUFNUCYFEYGYNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.37, ALogP 1.57, HBA 8, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: DFIFOYFVGAPUQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.55, ALogP 1.31, HBA 10, HBD 1, PSA 96.53, QED 0.66
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cc(CC4CCN(CC(F)(F)F)CC4)sc3n2)cn1
InChIKey: GZKSPEYDIKJFSB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.56, ALogP 3.38, HBA 9, HBD 1, PSA 93.29, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: YPCRAWCMULBAMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.63, ALogP 1.78, HBA 10, HBD 1, PSA 127.43, QED 0.57
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: KLXMMRLIIXNDSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 489.63, ALogP 1.58, HBA 11, HBD 1, PSA 127.43, QED 0.56
Compound (SMILES): CN(Cc1cc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2s1)S(C)(=O)=O
InChIKey: BAJNVJRCNAMUSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.54, ALogP 0.96, HBA 10, HBD 1, PSA 127.43, QED 0.62
Compound (SMILES): CN(C)C(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: FJDUBAONUKWCOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.6, ALogP 1.37, HBA 10, HBD 1, PSA 116.84, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)c1
InChIKey: DKDKIXVBAAAELK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 468.56, ALogP 2.64, HBA 10, HBD 1, PSA 124.19, QED 0.48
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(-c3ccn[nH]3)cc1OCC2)c1ccccc1Cl
InChIKey: VYNINSZPZUFHMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.94, ALogP 5.67, HBA 4, HBD 1, PSA 58.22, QED 0.45
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(C#N)cc1OCC2)c1ccccc1Cl
InChIKey: NEURHCWUQZJZMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.88, ALogP 5.15, HBA 4, HBD 0, PSA 53.33, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: YXSLRNXUGAGODX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.95, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CNCc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: QMGNUWHIFFIHFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.94, ALogP 5, HBA 4, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(C(=O)NCCN)cc1OCC2)c1ccccc1Cl
InChIKey: AGBCEEMKXSBQLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.97, ALogP 3.97, HBA 5, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(-c3cccc(CC(=O)O)c3)cc1OCC2)c1ccccc1Cl
InChIKey: IPZWQWPYSINDFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.01, ALogP 6.57, HBA 4, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(-c3cccc(CN)c3)cc1OCC2)c1ccccc1Cl
InChIKey: FLLMCUUTHPFAPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.01, ALogP 6.41, HBA 4, HBD 1, PSA 55.56, QED 0.37
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: NCJBYKFTXJNIDL-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.83, ALogP 3.15, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1cccc(Cl)c1Cl
InChIKey: QFKFWVFVZSODOD-NXCSSKFKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.28, ALogP 3.66, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(C)Oc1cc(F)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: ZNYPAEXHVGVPSK-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 391.46, ALogP 3.28, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1F.Cl
InChIKey: HNXQDVJTZLXKCZ-NKGQWRHHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 391.46, ALogP 3.28, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccncc3)c2c1
InChIKey: WIPFOPZHWMUVDU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cccnc3)c2c1
InChIKey: YXCQTGMZPHHUAT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccccn3)c2c1
InChIKey: VPLAJHSHSVVJEM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccnc(F)c3)c2c1
InChIKey: SPTLTOMHDUZGDO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 352.37, ALogP 3.35, HBA 5, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ncco3)c2c1
InChIKey: VKSDHNUDPMJHKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.34, ALogP 2.81, HBA 6, HBD 2, PSA 97.06, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cncn3C)c2c1
InChIKey: LFZMKXMCRKNUCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.38, ALogP 2.55, HBA 6, HBD 2, PSA 88.85, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cncs3)c2c1
InChIKey: VOUAUMKVLOMARH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 340.41, ALogP 3.27, HBA 6, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): Cl.O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIKey: INLUTKNMRYVVOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 444.99, ALogP 3.38, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
InChIKey: JLSXIJHDKCHJSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: SMXXXLGQCNKWRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ncccc2c1
InChIKey: XNSALGTWJGHAFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2cccnc12
InChIKey: YYLYPOWTIFFVDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: PQSOXHVNKAAMLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ncccc2c1
InChIKey: UZSSSWLPDKFKAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2cccnc2c1
InChIKey: FVVNYMXJFRPWJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIKey: ZJCIDSKJOSUSGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: QSJQZOLYLRFYTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.04, ALogP 4.16, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12
InChIKey: SREBUNVCUQHAKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.03, ALogP 4.37, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: WTIHYOBUVMXHGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.03, ALogP 4.37, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: QIXBEGLTICIIGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 10570 nM (pChEMBL 4.980000019073486)
Descriptors: MW 485.05, ALogP 4.11, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1ccc2cccnc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: YEPUYILWQGJZFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 485.05, ALogP 4.11, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WFKBOCAEHOSSPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 24840 nM (pChEMBL 4.610000133514404)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: FUMFBOOKIXYDBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 16650 nM (pChEMBL 4.78000020980835)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cl.O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
InChIKey: GDDICSVYUBWJPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.99, ALogP 3.38, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): Cl.O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: KADLEQKKGOVULA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.99, ALogP 3.38, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: PQAYCXMQTUEDRD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential preincubated for 5 mins followed by forskolin addition by FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 439.56, ALogP 5.67, HBA 2, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): Cc1nc(NC(=O)c2ccc([19F])cc2)sc1-c1csc(Nc2cc(N(C)C)ccc2Cl)n1
InChIKey: WTFCITBRZGJGOO-TYXRKMBKSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR delta F508 mutant expressed in rat FRT cells coexpressing fluorescent protein YFP-H148Q/1152L by fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.01, ALogP 6.43, HBA 7, HBD 2, PSA 70.15, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccc([19F])cc3)nc2C)cs1
InChIKey: KEEINQAWZFRTBL-YXZYFPPPSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR delta F508 mutant expressed in rat FRT cells coexpressing fluorescent protein YFP-H148Q/1152L by fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.97, ALogP 6.37, HBA 7, HBD 2, PSA 76.14, QED 0.34
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3cc(F)ccc3c2CC(=O)O)c1
InChIKey: SZQLJRUPQGEKLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 312.3, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): COc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1
InChIKey: BVLDTQOJHAZUMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.34, ALogP 2.74, HBA 4, HBD 2, PSA 92.28, QED 0.7
Compound (SMILES): CCc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1
InChIKey: PUNPGZCYHPEVOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.36, ALogP 3.29, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(C(C)(C)C)cc3c2CC(=O)O)c1
InChIKey: PWSNKQDYXDTFKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.42, ALogP 4.03, HBA 3, HBD 2, PSA 83.05, QED 0.7
Compound (SMILES): CCc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
InChIKey: FTJUWQKJMWEILQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.36, ALogP 3.29, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIKey: XAVZMVCQMPSHMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.31, ALogP 3.63, HBA 4, HBD 2, PSA 92.28, QED 0.66
Compound (SMILES): CCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIKey: JXSPPEWQPDAQFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 392.33, ALogP 3.88, HBA 4, HBD 2, PSA 92.28, QED 0.62
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)c1
InChIKey: XXXVGINRZSHYHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 346.75, ALogP 3.52, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(F)cc3c2CC(=O)O)c1
InChIKey: DNIKRHXQZCTYOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 312.3, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
InChIKey: SCECXPYERIUNDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.34, ALogP 2.74, HBA 4, HBD 2, PSA 92.28, QED 0.7
Compound (SMILES): CCc1cc(C(=O)c2[nH]c3cc(Cl)ccc3c2CC(=O)O)ncc1Cl
InChIKey: GRTNJTOOCDMMEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.23, ALogP 4.29, HBA 3, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): O=C(O)Cc1c(C(=O)c2cc3c(cn2)CCCC3)[nH]c2cc(Cl)ccc12
InChIKey: CKTUGDQFDNCZCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.82, ALogP 3.95, HBA 3, HBD 2, PSA 83.05, QED 0.68
Compound (SMILES): CCOc1cnc(C(=O)c2[nH]c3cc(Cl)ccc3c2CC(=O)O)cc1CC
InChIKey: FMIMEKPJOIWECI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated 6-keto-PGF1alpha production in IL-1beta-induced HUVEC preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.84, ALogP 4.04, HBA 4, HBD 2, PSA 92.28, QED 0.6
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1cc(C(N)=O)ccc1OCC2)c1ccccc1Cl
InChIKey: TWWGZSNNLULNGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.9, ALogP 4.38, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): CCNC(=O)c1ccc2c(c1)-c1sc(C(=O)N(C)c3ccccc3Cl)cc1CCO2
InChIKey: UNOKQMHGASWYJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.95, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1cc(C#N)ccc1OCC2)c1ccccc1Cl
InChIKey: APBMXQOKSKYMHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.88, ALogP 5.15, HBA 4, HBD 0, PSA 53.33, QED 0.6
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N4CCN(C)CC4)cc3Cl)sc1-2
InChIKey: TVUWQOATJJJPPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.08, ALogP 4.03, HBA 6, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N4CCN(C)CC4)ccc3Cl)sc1-2
InChIKey: RTSUQDYFRYXJIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 553.08, ALogP 4.03, HBA 6, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WUNXEXOIPMBFDW-MHJVTTCDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 961.1, ALogP -7.78, HBA 16, HBD 17, PSA 474.45, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: PAQSLHOSTWBBHL-XTMBZNHYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1118.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BMAQVALJZUZIAK-AVQLNANTSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1075.33
Compound (SMILES): OCCc1ccc(O)c(O)c1
InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 154.16, ALogP 0.63, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccccc3)c2c1
InChIKey: WSTGMPPXVXPWAQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.39, ALogP 3.82, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc(C(O)c2c3cc(OC)cc(C)c3nc3[nH]nc(C)c23)cc1
InChIKey: NJVOBGWGMQUPTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 363.42, ALogP 3.83, HBA 5, HBD 2, PSA 80.26, QED 0.58
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccc(F)cc3)c2c1
InChIKey: LIOALESSXWPFLD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 351.38, ALogP 3.96, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(C#N)c3ccccc3)c2c1
InChIKey: PRIVQPMFDOJWFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.4, ALogP 4.39, HBA 4, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): COc1ccc(C(C#N)c2c3cc(OC)cc(C)c3nc3[nH]nc(C)c23)cc1
InChIKey: YAGLFTIBFQFZJH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.43, ALogP 4.4, HBA 5, HBD 1, PSA 83.82, QED 0.57
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(C)(O)c3ccncc3)c2c1
InChIKey: DACGLYAGZQBCCE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.41, ALogP 3.39, HBA 5, HBD 2, PSA 83.92, QED 0.59
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(=O)c3ccncc3)c2c1
InChIKey: ZOEHZUYFQSNPPR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.36, ALogP 3.36, HBA 5, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(F)c3ccncc3)c2c1
InChIKey: KPCVLACNFAKGBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.37, ALogP 4.19, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccncc3)c3c(C)n[nH]c3nc12
InChIKey: CPFAZCJKWPHSEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3cccnc3)c3c(C)n[nH]c3nc12
InChIKey: HYMHPKUKPVAHSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccccn3)c3c(C)n[nH]c3nc12
InChIKey: OUEWVUKWTPRXNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccnc(F)c3)c3c(C)n[nH]c3nc12
InChIKey: AVRCXDPCPXUSED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.79, ALogP 4, HBA 4, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ncco3)c3c(C)n[nH]c3nc12
InChIKey: MTYKIQDYUJLUDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 328.76, ALogP 3.45, HBA 5, HBD 2, PSA 87.83, QED 0.59
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3cncn3C)c3c(C)n[nH]c3nc12
InChIKey: SZMWOWPIZBQHLK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.8, ALogP 3.2, HBA 5, HBD 2, PSA 79.62, QED 0.59
Compound (SMILES): Cc1ncc(C(O)c2c3cc(Cl)cc(C)c3nc3[nH]nc(C)c23)cn1
InChIKey: BSQBUOMKYFGDQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.81, ALogP 3.56, HBA 5, HBD 2, PSA 87.58, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)O[C@@H]4C(=O)O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: NWNVIKIQYNCUAD-DAKXWSGMSA-N
Target: Midkine (SINGLE PROTEIN), Homo sapiens
UniProt: P21741
Assay: Binding affinity to recombinant midkine after 3 mins
Measurement: Kd = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1293.31
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)O[C@@H]4C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: RVODNSHXSMZAKT-LXADYBCFSA-J
Target: Midkine (SINGLE PROTEIN), Homo sapiens
UniProt: P21741
Assay: Binding affinity to recombinant midkine after 3 mins
Measurement: Kd = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1613.57
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)O[C@@H]4C(=O)O)O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+]
InChIKey: JPYABXHBPUPJIU-NJMPLQHXSA-L
Target: Midkine (SINGLE PROTEIN), Homo sapiens
UniProt: P21741
Assay: Binding affinity to recombinant midkine after 3 mins
Measurement: Kd = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 1453.44
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)O[C@@H]4C(=O)O)O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: JNFKZQSORUYQCH-SBNHZPHGSA-K
Target: Midkine (SINGLE PROTEIN), Homo sapiens
UniProt: P21741
Assay: Binding affinity to recombinant midkine after 3 mins
Measurement: Kd = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1533.5
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(C)=O
InChIKey: KAIQUFQGEZCDHU-CFYKVZDHSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 439.47, ALogP -1.64, HBA 7, HBD 3, PSA 168.21, QED 0.22
Compound (SMILES): C/C=C(\NC(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCC
InChIKey: ZXRAADWJDYNJKC-IWKCOGPUSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.45, ALogP -1.52, HBA 7, HBD 3, PSA 168.21, QED 0.24
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(NC(C)=O)=C(C)C
InChIKey: DQFYLNZAQKRLTN-VFNNOXKTSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 451.48, ALogP -1.13, HBA 7, HBD 3, PSA 168.21, QED 0.24
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(C)=O)CC1
InChIKey: RSAAOECPPSSDMH-YBJDMEARSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 437.45, ALogP -1.89, HBA 7, HBD 3, PSA 168.21, QED 0.23
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCOC)ccc1-2
InChIKey: BPPDWWDEOPXCIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.46, ALogP 3.64, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: LOQNPEFJQXRRJK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 295.38, ALogP 3.62, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(O)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: HQRTYOPHBYQCFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.57, ALogP 4.19, HBA 5, HBD 1, PSA 45.17, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)Cc1cc(OCCN(CC)CC)ccc1-2
InChIKey: OGASKEFEDVPEBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.58, ALogP 4.7, HBA 4, HBD 0, PSA 24.94, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)S(=O)(=O)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: IEYIIJMTZDSVDX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.61, ALogP 3.94, HBA 6, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): CCN(CC)CCOc1ccc2c3ccc(OCCN(CC)CC)cc3[s+]([O-])c2c1
InChIKey: UJARZWVISDTJTE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.61, ALogP 5.16, HBA 5, HBD 0, PSA 48, QED 0.37
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)sc1cc(OCCN(CC)CC)ccc12
InChIKey: GAWDFAAKHBPDBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.62, ALogP 5.5, HBA 5, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): CCN(CC)CCOc1ccc2oc3ccc(OCCN(CC)CC)cc3c(=O)c2c1
InChIKey: KQAKFFRZQVRXPJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.56, ALogP 4.39, HBA 6, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): CCN(CC)CCOc1cccc(C(=O)c2cccc(OCCN(CC)CC)c2)c1
InChIKey: TWNRAYPQQCHECY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 412.57, ALogP 4.36, HBA 5, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)C(=O)c1cc(OCCCN(CC)CC)ccc1-2
InChIKey: MNMBIZZFMLQCNF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.61, ALogP 5.12, HBA 5, HBD 0, PSA 42.01, QED 0.33