lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCC(O)(c2ccccc2)CC1
InChIKey: MEIKCNSXEAPYGM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 18160 nM (pChEMBL 4.739999771118164)
Descriptors: MW 403.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: MNSWUSPDBOEDFB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 13715 nM (pChEMBL 4.860000133514404)
Descriptors: MW 403.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): COC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ULOWZIQCEGBTDH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 2651 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.5, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCOC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: HFALMYBPBZADRA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.52, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): CCCOC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RCNHZINTASPDKK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 2767 nM (pChEMBL 5.559999942779541)
Descriptors: MW 385.55, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): c1ccc(COC2(c3ccccc3)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KSNUQMXXRSKFOM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 3741 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: GBDUIWBXAKZJPC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BDTGEWQPSASMAZ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to MMP12
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 418.45, ALogP 2.45, HBA 5, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FABNMTMBXQFDAV-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to MMP12
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 454.51, ALogP 2, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3C3NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: IKRKDUGQVRSGJX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 466.5, ALogP 4.26, HBA 5, HBD 3, PSA 109.42, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: HGNMRIKSORWTLJ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to MMP12
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 389.42, ALogP 2.46, HBA 5, HBD 3, PSA 112.76, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NCc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: GQLPTZZPKXZFQR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 425.47, ALogP 2.01, HBA 6, HBD 3, PSA 129.83, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: SBINJYYFUVHVNU-UPVQGACJSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to MMP12
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 544.61, ALogP 3.67, HBA 7, HBD 3, PSA 142.3, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3n[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: BSAORORNNRENRI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 465.51, ALogP 4.38, HBA 5, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3Cc3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: CLYVYZOSMYXOBC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: Ki > 4501 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 464.53, ALogP 4.98, HBA 4, HBD 3, PSA 99.87, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)Nc3ccccc3C(=O)c3c[nH]c(=O)[nH]3)cc2)c2ccccc2n1
InChIKey: HVVGLHPJPUUJHI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of pTACE
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.51, ALogP 4.62, HBA 5, HBD 3, PSA 116.94, QED 0.3
Compound (SMILES): NC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: SOVOJYOIAXOTIM-WDZFZDKYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of AKT phosphorylation in PC3 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.28, ALogP 2, HBA 2, HBD 4, PSA 100.01, QED 0.63
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1
InChIKey: NCMNSDQGHJLYTB-BKUYFWCQSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.52, ALogP 2.96, HBA 4, HBD 5, PSA 132.35, QED 0.35
Compound (SMILES): C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1
InChIKey: DFURSNCTQGJRRX-JYRVWZFOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in PC3 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 2.39, HBA 2, HBD 4, PSA 100.01, QED 0.64
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: SSAMEZHVGWGDGH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of Dexamethasone from human mineralocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)NC1CCN(C/C2=C/CCCCCC2)CC1
InChIKey: MZMYJUORJONGQJ-DNTJNYDQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.56, ALogP 5.71, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2
InChIKey: YBMDKMCHOKBOLB-YWZLYKJASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.5, ALogP 6.3, HBA 2, HBD 2, PSA 44.37, QED 0.39
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1023 nM (pChEMBL 9.989999771118164)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CCC2CN3)c1
InChIKey: IKJZJZXKGKENDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNC(C3)C2)c1
InChIKey: XVIQZJBHPINOMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNCC2C3)c1
InChIKey: ZLHFGGWPDZHAJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC3CC2CCN3)cn1
InChIKey: KFMJQCWVEWEXSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1.[I-]
InChIKey: JHKPZMSWESDJJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 238.74, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Cc1ccc(N2CC3CC2CN3)cn1
InChIKey: MDWOWXOFKFFTAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 189.26, ALogP 0.94, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(N2CC3CC2CN3)cn1
InChIKey: HNRIHCBMMRMJDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cn1
InChIKey: PJZJKCSPIJZHHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.23, ALogP 0.54, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): Nc1ccc(N2CC3CC2CN3)cn1
InChIKey: QASONRSLKVKRRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 190.25, ALogP 0.21, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): NCc1cncc(N2CC3CC2CN3)c1
InChIKey: XVNHHYYONOJITJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.28, ALogP 0.09, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): C=CCc1ccc2c(c1)OCO2
InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 162.19, ALogP 2.14, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): Cc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: FRVGBUBUZLXEJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 223.71, ALogP 1.59, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.12, ALogP 1.94, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: XTBFEBHZTXDLNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 239.71, ALogP 1.29, HBA 4, HBD 1, PSA 37.39, QED 0.79
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3162277.7 nM (pChEMBL 2.5)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
InChIKey: RZXMQAUOJUDTRO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B pre-incubated for 17 hrs in assay buffer with DTT
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 349.39, ALogP 1.98, HBA 8, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZRIJPAGIEYUEPM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.38, ALogP 2.12, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: GASCXMZEQJQACK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.42, ALogP 1.99, HBA 9, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: NNWCFVBOMNJREB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.42, ALogP 2.29, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: RBMBACCNCLXNAF-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 347.35, ALogP 1.82, HBA 8, HBD 1, PSA 117.42, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: YHILZMQMDKTBFN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.32, ALogP 1.65, HBA 8, HBD 1, PSA 117.42, QED 0.71
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)C5[C@@H]([C@H](C)CCC(=O)O)CC[C@]54C)cc3)C[C@@]21C
InChIKey: YZDVKBLRMSLAGK-YYNREXOASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: RBSHFBJYTBVNAZ-ONBGVYQJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549.71, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(Cc4ccc(C(=O)O)cc4)c4ccc(Br)cc4)cc3)C[C@@]21C
InChIKey: HDSCFVIRPIBCNU-GZKQBEFDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 761.76, ALogP 8.47, HBA 5, HBD 2, PSA 98.15, QED 0.22
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(C(=O)NCC(=O)O)cc4)cc3)C[C@@]21C
InChIKey: DGSMGRSHJNRNSU-MYYQLPNJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 606.76, ALogP 5.79, HBA 5, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(CC(=O)O)cc4)cc3)C[C@@]21C
InChIKey: JESZFLHUIVYREB-MYOLODFCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 563.74, ALogP 6.6, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCC(=O)O)cc3)C[C@@]21C
InChIKey: NDXNOIHKHGGHMI-IUBAKRFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.69, ALogP 6.03, HBA 4, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)Nc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: SBGTVCVPMUXGLB-JSUOZBLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 592.74, ALogP 6.11, HBA 5, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4cccc(C(=O)O)c4)cc3)C[C@@]21C
InChIKey: VXTRUBOAMHLJIR-ONBGVYQJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 549.71, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)Nc4nc(CC(=O)O)cs4)cc3)C[C@@]21C
InChIKey: UDHISUQCHJCRAL-FOTGZYITSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 613.78, ALogP 5.5, HBA 7, HBD 3, PSA 119.83, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(C)c4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: BHQLUEBWHNMTKD-MYYQLPNJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 606.76, ALogP 6.14, HBA 5, HBD 2, PSA 98.15, QED 0.38
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(Cc4ccccc4)Cc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: NAWHWXPRQBZEKC-ZHDLQPECSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR transcriptional activation by HepTAT cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 696.89, ALogP 7.7, HBA 5, HBD 2, PSA 98.15, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): NCCCNCCCCNCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: JMCWBBIRRJRZAY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 436.56, ALogP 1.89, HBA 6, HBD 4, PSA 113.32, QED 0.3
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: DKGDFKPMYBEJSV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.59, ALogP 3.72, HBA 4, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: MFKXQHNKPGJTDZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.62, ALogP 4.11, HBA 4, HBD 4, PSA 82.42, QED 0.36
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: LBLTVGBYWSCNIJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 449.64, ALogP 4.5, HBA 4, HBD 4, PSA 82.42, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: FFPHNWZOKBEXTG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.61, ALogP 3.33, HBA 4, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: NATNDQJDDLKNDS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.63, ALogP 3.72, HBA 4, HBD 4, PSA 82.42, QED 0.36
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: DZQCNHVTWLSMFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.66, ALogP 4.11, HBA 4, HBD 4, PSA 82.42, QED 0.33
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: XCFYTBDDSQDECE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.62, ALogP 3.7, HBA 5, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: MXBHDQJXIIOJMJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 441.65, ALogP 4.09, HBA 5, HBD 4, PSA 82.42, QED 0.35
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: OYVDGPILQULPCW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.67, ALogP 4.48, HBA 5, HBD 4, PSA 82.42, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: VWMYNZITOCPLFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.55, ALogP 3.05, HBA 5, HBD 4, PSA 84.11, QED 0.36
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: LZXZUABCXJZUIY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.58, ALogP 3.44, HBA 5, HBD 4, PSA 84.11, QED 0.33
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: ZIOSCDPLBZCHSN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 423.61, ALogP 3.83, HBA 5, HBD 4, PSA 84.11, QED 0.3
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: NEBGAKBOVCHODI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.56, ALogP 5.63, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIKey: NIGWPUUZRHIDKJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 425.53, ALogP 5.24, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIKey: WWUJBWRZVJNABY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.52, ALogP 4.64, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21
InChIKey: JJUSNAIQJYMGPK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alpha-v-beta-3 receptor by ELISA assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 427.51, ALogP 4.47, HBA 6, HBD 3, PSA 92.07, QED 0.4
Compound (SMILES): c1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: ULIQGBPQLPCTAJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 242.31, ALogP 2.65, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cn1
InChIKey: BQVKPWLMKZFHIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CCC2CN3)c1
InChIKey: IKJZJZXKGKENDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNC(C3)C2)c1
InChIKey: XVIQZJBHPINOMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.04677 nM (pChEMBL 10.329999923706055)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CNCC2C3)c1
InChIKey: ZLHFGGWPDZHAJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3CC2CN3)cn1
InChIKey: JYFFKBVSSSXOBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1ccc(N2CC3CC2CCN3)cn1
InChIKey: KFMJQCWVEWEXSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1ccc(N2CC3CC2CN3)nc1
InChIKey: SXPJIQKJNBPVON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): c1cncc(N2CC3CC2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): c1cc(N2CC3CC2CN3)ccn1
InChIKey: KNNOZXNWPUIBSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): CN1CC2CC1CN2c1ccc(Cl)nc1
InChIKey: XJLJVFDYHOFEDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 223.71, ALogP 1.63, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): CCN1CC2CC1CN2c1ccc(Cl)nc1
InChIKey: CRVWNRYOWGWTTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 237.73, ALogP 2.02, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1.[I-]
InChIKey: JHKPZMSWESDJJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 238.74, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.02818 nM (pChEMBL 10.550000190734863)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Cc1ccc(N2CC3CC2CN3)cn1
InChIKey: MDWOWXOFKFFTAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 189.26, ALogP 0.94, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(N2CC3CC2CN3)cn1
InChIKey: HNRIHCBMMRMJDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cn1
InChIKey: PJZJKCSPIJZHHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 220.23, ALogP 0.54, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): Nc1ccc(N2CC3CC2CN3)cn1
InChIKey: QASONRSLKVKRRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 190.25, ALogP 0.21, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.02692 nM (pChEMBL 10.569999694824219)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): NCc1cncc(N2CC3CC2CN3)c1
InChIKey: XVNHHYYONOJITJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 204.28, ALogP 0.09, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.03548 nM (pChEMBL 10.449999809265137)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): Cc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: FRVGBUBUZLXEJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.01349 nM (pChEMBL 10.869999885559082)
Descriptors: MW 223.71, ALogP 1.59, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): FC(F)(F)c1cncc(N2CC3CC2CN3)c1
InChIKey: KGIHHNJKLRJBDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.23, ALogP 1.65, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): Clc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 244.12, ALogP 1.94, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: XTBFEBHZTXDLNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 239.71, ALogP 1.29, HBA 4, HBD 1, PSA 37.39, QED 0.79
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): c1cnnc(N2CC3CC2CN3)c1
InChIKey: LINMRUIKENUABZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 176.22, ALogP 0.03, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Cc1cc(N2CC3CC2CN3)nnc1Cl
InChIKey: LPMRSAKXONQJPJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 224.69, ALogP 0.99, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Clc1nnc(N2CC3CC2CN3)c2ccccc12
InChIKey: BYYIXAPRYVEOEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.73, ALogP 1.83, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): c1ncc(N2CC3CC2CN3)cn1
InChIKey: XWJMSESMIIBXEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 176.22, ALogP 0.03, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Clc1cc(N2CC3CC2CN3)ncn1
InChIKey: BIWZTDZVOSCHFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): c1ccc(N2CC3CC2CN3)cc1
InChIKey: GWYXZPLBADDTQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 174.25, ALogP 1.24, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cc1
InChIKey: OSOOEVXAUKIPDZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(N2CC3CC2CN3)c1
InChIKey: FMRLQZCAHQMEJP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): Fc1cccc(N2CC3CC2CN3)c1
InChIKey: NLGZBEQXRSLWNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.24, ALogP 1.38, HBA 2, HBD 1, PSA 15.27, QED 0.72