lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(Cl)c1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: QZXZSXAVMYOXQI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1-c1ccccc1
InChIKey: IJXRJXMYHWPNMW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.58, ALogP 6.09, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): Cc1nc2c(C)cccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: ONMSNZLMBSAGLW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): CCc1c(C)nc2c(C)cccc2c1Nc1ccc(N2CCCN(C)CC2)cc1
InChIKey: HWDFFRKTRBIVTK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.56, ALogP 5.3, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CC1(C)C
InChIKey: KJGIXOOWJYEMMO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 394.49, ALogP 4.14, HBA 5, HBD 2, PSA 51.63, QED 0.7
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: DJAAPGPGXVPSMP-JRRMTSHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 369.45, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: CODNVKZNSSLHQO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2C(=O)N2CCCCC2)c2nsnc12
InChIKey: GDPMJIAZTSZSGW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 495.42, ALogP 4.19, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: KFDULAIMGLLMSJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 4.24, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: ISHZMODEJXNZNN-CUCXNEOWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 564.63, ALogP 6.4, HBA 6, HBD 0, PSA 81.91, QED 0.15
Compound (SMILES): Cc1cccc(C(=O)N2CCCCC2)c1NS(=O)(=O)c1cccc2nsnc12
InChIKey: MSBGELKPZVCGMI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.43, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: FEYADASVMBHYMC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 4.79, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN4CCCCC4C3)cc2)c1C
InChIKey: MZAWJNSMQVUPQW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 386.54, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2cccc(C)c2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: JLEBPSNYUGYMNN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1CO
InChIKey: BSEZBDDBKUJHQP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 3.92, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CCN1C
InChIKey: RLNXYUWOYNTOTQ-OAHLLOKOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 380.47, ALogP 3.75, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCCc1c(OCCCn2ccc3ccc(OC(C)(C)C(=O)O)cc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: HQIHXWNBZYLGKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): COC(=O)/C=C/[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: DGPKJAKNLKTHID-BUSSNFNCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 427.49, ALogP 4.65, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: UAZJILXGKNHGJZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.4, ALogP 3.88, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1ccc(Br)c2nsnc12)N1CCCCC1
InChIKey: RKVUIHUYUOYTSN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 560.29, ALogP 4.64, HBA 6, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): O=C(c1c(Cl)cccc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: YSWGODBZKDSYKP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): Cc1cnc2ccccc2c1Nc1ccc(N2CCN(C)C(C)(C)C2)cc1
InChIKey: RXEIREHXCVZQFP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.51, ALogP 4.82, HBA 4, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(Nc3ccc(N4CCN(C)C(C)C4)cc3)c(C)c(C)nc2c1
InChIKey: ISQPPFGYKGDIHL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.56, ALogP 5.35, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)C(C)(C)C3)cc2)c1CO
InChIKey: AANVRTGJCGRJSR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 390.53, ALogP 4.31, HBA 5, HBD 2, PSA 51.63, QED 0.7
Compound (SMILES): CCCc1c(OCCCn2ccc3c(OCC(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: DVJYRKXWTZVZBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPAR delta in Huh7 cells by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CCCOc1ccc2ncc(C(=O)O)c(O)c2c1
InChIKey: QHIMSSNWTXCKGC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.25, ALogP 2.43, HBA 4, HBD 2, PSA 79.65, QED 0.87
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
InChIKey: XTEKMJCKVNQZRJ-NSKBAKJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat brain
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 434.36, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): COC(=O)CC[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: LUZGFXBPMLBLNA-KRLBEQFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 429.51, ALogP 4.88, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C
InChIKey: HNVGNUVAMRLMSG-JYVUQVBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatal membrane
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 338.24, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1c(F)ccc2nsnc12)N1CCCCC1
InChIKey: HTUSUJVMZCUBOJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 499.39, ALogP 4.02, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccco2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: KEDKPFOGHQSRQR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 4.38, HBA 7, HBD 1, PSA 105.4, QED 0.47
Compound (SMILES): O=C(O)c1cnc2cc(C(F)(F)F)ccc2c1O
InChIKey: BIRIVPOTERXIOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.17, ALogP 2.66, HBA 3, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CN(c1cc(Br)ccc1C(=O)N1CCCCC1)S(=O)(=O)c1cccc2nsnc12
InChIKey: ABORPLNSMYUKIT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 495.42, ALogP 3.91, HBA 6, HBD 0, PSA 83.47, QED 0.55
Compound (SMILES): O=C(C1=C(NS(=O)(=O)c2cccc3nsnc23)CC(NCc2ccccc2)C=C1)N1CCCCC1
InChIKey: NJEUZYXMJCAEAE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 509.66, ALogP 3.35, HBA 7, HBD 2, PSA 104.29, QED 0.51
Compound (SMILES): O=C(c1cc2ccccc2cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: RCHJHESADYQDSV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.27, HBA 6, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NS(=O)(=O)c1cc2ccccc2[nH]1
InChIKey: KATIJIWRKCQFSC-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.52, ALogP 3.39, HBA 4, HBD 4, PSA 128.36, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cc2ccccc2[nH]1
InChIKey: YZZLWBIXJFGRRP-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): O=C(CCCCCCSc1nc(O)cc(-c2ccccc2)n1)NO
InChIKey: QKEFXICMEDZCHP-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.44, ALogP 3.4, HBA 6, HBD 3, PSA 95.34, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccccc1CSc1nc(O)cc(Cc2ccccc2)n1)NO
InChIKey: DTCBXPNHMFDOBM-ZHACJKMWSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 393.47, ALogP 3.58, HBA 6, HBD 3, PSA 95.34, QED 0.19
Compound (SMILES): C#CCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: IORJVPBKDUGFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 239.25, ALogP 0.12, HBA 4, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: RZDXNLXHFKCYHA-WKKMNAASSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: DIVMUZMLCIWZTE-XYFZXANASA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 443.44, ALogP -3.17, HBA 11, HBD 6, PSA 210.12, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VLTLYBSKNONSPK-XNBWIAOKSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 612.57, ALogP -0.46, HBA 16, HBD 1, PSA 231.6, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RZDXNLXHFKCYHA-KQWJERSKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VLTLYBSKNONSPK-BMXMUORJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 612.57, ALogP -0.46, HBA 16, HBD 1, PSA 231.6, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: XJTAOQFSXAHVBL-DXHZJSNDSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 610.6, ALogP -1.32, HBA 14, HBD 3, PSA 237.2, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: OZAWJTGBWLTNPL-YIYPIFLZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.4, ALogP -2.11, HBA 11, HBD 4, PSA 187.09, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ROBXYFBYHQCBMD-AUPCZCKCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 605.58, ALogP -5.35, HBA 16, HBD 9, PSA 289.27, QED 0.13
Compound (SMILES): N[C@H]1CC(CN2CCc3ccccc3C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: ZKRLCABBQXGXIP-WKOQGQMTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.43, ALogP 4.29, HBA 2, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): c1ccc(CCc2ccccc2OCc2ccccn2)cc1
InChIKey: XVQTWFFAIBVICX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.38, ALogP 4.45, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccccc2OCC(=O)O)cc1
InChIKey: RUUYKJFTGZDNDK-KEBDBYFISA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 341.37, ALogP 2.02, HBA 5, HBD 3, PSA 100.02, QED 0.5
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)Cn1cnc2ccccc21
InChIKey: SYYXAWRBGGVRCB-AWQFTUOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 81700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 352.35, ALogP 1.65, HBA 6, HBD 2, PSA 105.81, QED 0.5
Compound (SMILES): CCOC(=O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: KBXJQIDNYQTMNP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.27, ALogP 3.81, HBA 6, HBD 0, PSA 70.42, QED 0.42
Compound (SMILES): COc1ccc(-n2cc(C(=O)c3cc(Br)ccc3OCC(=O)O)cn2)cc1
InChIKey: IPDACYXTBUWPEL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.24, ALogP 3.34, HBA 6, HBD 1, PSA 90.65, QED 0.58
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: JJXOTJJVZIXVAX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 2.82, HBA 7, HBD 2, PSA 129.56, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC1
InChIKey: TUPMJNGODZMGSP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 408.89, ALogP 2.99, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: HFKJQZKHUWDHMH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 450.97, ALogP 4.16, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: OXQQFZIKKBATND-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 530.37, ALogP 2.57, HBA 7, HBD 1, PSA 101.49, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc(CSc2nc(O)cc(Cc3ccccc3)n2)c1)NO
InChIKey: BMMFOHWVLAPQSW-MDZDMXLPSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.47, ALogP 3.58, HBA 6, HBD 3, PSA 95.34, QED 0.19
Compound (SMILES): CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1
InChIKey: XOBIGRNRXCAMJQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.38, ALogP 1.67, HBA 4, HBD 1, PSA 53.41, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: WOKLSLIENJMQHZ-XBTKAFEJSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 606.56, ALogP -4.92, HBA 17, HBD 8, PSA 286.47, QED 0.12
Compound (SMILES): NC(=O)c1cccc(NCC2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H](N)C2)c1.O=C(O)C(F)(F)F
InChIKey: GIPMTZNVXOYKSF-CFILVAQYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.39, ALogP 3.45, HBA 3, HBD 3, PSA 81.14, QED 0.55
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccccn2)c1
InChIKey: SVQZVYLEABSIDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.4, ALogP 4.45, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccc2OCC(=O)O)[nH]n1
InChIKey: FUZNPOCHADNEAW-VIZOYTHASA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.29, ALogP 0.95, HBA 5, HBD 3, PSA 116.67, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)cc2)c1
InChIKey: BFDKWNZBUIDXIV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.66, ALogP 3.98, HBA 5, HBD 1, PSA 81.42, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC(c2ccccc2)CC1
InChIKey: SBGCRTWSJYFPAK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 513.04, ALogP 5.17, HBA 6, HBD 1, PSA 92.26, QED 0.4
Compound (SMILES): O=C(c1ccc(F)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1
InChIKey: FZARFVXOBBPTCG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 2.04, HBA 6, HBD 1, PSA 101.49, QED 0.7
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1cc2ccccc2[nH]1)N1CCCCC1
InChIKey: KOFWDKRBWLVVMO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.47, ALogP 3.59, HBA 3, HBD 2, PSA 82.27, QED 0.72
Compound (SMILES): O=C(CCCCCCCSc1nc(O)cc(-c2ccccc2)n1)NO
InChIKey: UIRNMMXBIYHTCQ-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.47, ALogP 3.79, HBA 6, HBD 3, PSA 95.34, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc(CSc2nc(O)cc(Cc3ccccc3)n2)cc1)NO
InChIKey: OXKATUPKSIUGOH-ZHACJKMWSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.47, ALogP 3.58, HBA 6, HBD 3, PSA 95.34, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KMZODUVSKUKAQG-UXXRCYHCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.42, ALogP -2.75, HBA 12, HBD 5, PSA 207.32, QED 0.29
Compound (SMILES): NC(=O)c1cccc(OCC2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H](N)C2)c1.O=C(O)C(F)(F)F
InChIKey: JLNHCNADJOWFGY-CFILVAQYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 376.38, ALogP 3.41, HBA 3, HBD 2, PSA 78.34, QED 0.62
Compound (SMILES): c1ccc(CCc2ccccc2OCc2cccnc2)cc1
InChIKey: WUVSQVHZKKJEHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.38, ALogP 4.45, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): O=Cc1ccccc1OCC(=O)O
InChIKey: ANWMNLAAFDCKMT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 180.16, ALogP 0.96, HBA 3, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): O=Cc1cc(Br)ccc1OCC(=O)O
InChIKey: KXRYNWDCFUKVNN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 259.06, ALogP 1.73, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): CC(=O)c1cc(Br)ccc1OCC(=O)O
InChIKey: ZPKLKLLENLTZEX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 273.08, ALogP 2.12, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIKey: LSZGCUUCQQKNOA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.11, ALogP 4.09, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCC1
InChIKey: YYYILIJJOPZIKU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 422.92, ALogP 3.38, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): CC1CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CCN1
InChIKey: PZDWRIGTSOVUAF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 451.96, ALogP 2.58, HBA 7, HBD 2, PSA 104.29, QED 0.63
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cc2ccccc2[nH]1)N1CCCCC1
InChIKey: NGKHMNPPUHRUMM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.37, ALogP 4.36, HBA 3, HBD 2, PSA 82.27, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1CSc1nc(O)cc(-c2ccccc2)n1)NO
InChIKey: PPCLQOJNJRFAIP-ZHACJKMWSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 379.44, ALogP 3.66, HBA 6, HBD 3, PSA 95.34, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: DIVMUZMLCIWZTE-WZYWGQKZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 443.44, ALogP -3.17, HBA 11, HBD 6, PSA 210.12, QED 0.26
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: AOTOMMHRVVUYQV-XSDHEKCYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 484.49, ALogP -3.03, HBA 11, HBD 6, PSA 218.99, QED 0.23
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cccnc2)c1
InChIKey: REDYWFZNRVYCRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.4, ALogP 4.45, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: QCXHRPLPQPZWKP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.15, ALogP 3.14, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2cccc(Br)c2)c1
InChIKey: IJDZLNQGKXRXSO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 480.11, ALogP 4.09, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: ORCIWNVQDHCJMJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 471.39, ALogP 4.43, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCSC1
InChIKey: HVOIRBJMOYVVAW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 440.96, ALogP 3.29, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1
InChIKey: MJRSEXZNNRWJPB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 432.89, ALogP 2.56, HBA 6, HBD 1, PSA 101.49, QED 0.68
Compound (SMILES): O=C(/C=C/Sc1nc(O)cc(CCc2ccccc2)n1)NO
InChIKey: QXSWEPHYHARWMR-CMDGGOBGSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 317.37, ALogP 2.08, HBA 6, HBD 3, PSA 95.34, QED 0.25
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: FBMQDXJODLGTQX-WRQOLXDDSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.48, ALogP -2.6, HBA 12, HBD 5, PSA 216.19, QED 0.26
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GOLLENRMZOXERK-VZWAGXQNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 583.58, ALogP -0.98, HBA 14, HBD 2, PSA 217.33, QED 0.25
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H](N)C2)c1.O=C(O)C(F)(F)F
InChIKey: GUNMYKGLLKZWEK-CVLQQERVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.38, ALogP 2.97, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): c1ccc(CCc2ccccc2OCc2ccccc2)cc1
InChIKey: BMTUNIXXDMVUOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.39, ALogP 5.05, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1ccno1
InChIKey: ITWPZOSVLCTNIX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.1, ALogP 2.13, HBA 5, HBD 1, PSA 89.63, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(Br)ccc1OCC(=O)O
InChIKey: GCBNGPDJYUPSBS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 287.15, ALogP 3.21, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2Br)c1
InChIKey: ABJDYWHACJDHLM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.11, ALogP 4.09, HBA 5, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(c1cc(Br)c(Br)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: DHIFLLPNXOMNGD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 560.29, ALogP 4.64, HBA 6, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: DKUHWLNSNGEXFN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 451.96, ALogP 2.53, HBA 7, HBD 1, PSA 95.5, QED 0.65
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1
InChIKey: XLPBDVOLLCXXJA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 477.34, ALogP 2.67, HBA 6, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)N1CCCCC1)c1cccc2nsnc12
InChIKey: MESYXPFFCGZWQE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 445.34, ALogP 4.33, HBA 5, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): O=C(/C=C/c1cccc(CSc2nc(O)cc(-c3ccccc3)n2)c1)NO
InChIKey: NLXSQFUTGUCCGY-MDZDMXLPSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.44, ALogP 3.66, HBA 6, HBD 3, PSA 95.34, QED 0.2
Compound (SMILES): O=C(CCSc1nc(O)cc(CCc2ccccc2)n1)NO
InChIKey: QRAKIBWWWHOJPB-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 319.39, ALogP 1.96, HBA 6, HBD 3, PSA 95.34, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KMZODUVSKUKAQG-GZBLMMOJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 444.42, ALogP -2.75, HBA 12, HBD 5, PSA 207.32, QED 0.29
Compound (SMILES): N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: JKIHWNQARLENJW-GGMFNZDASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.37, ALogP 2.89, HBA 5, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccccc2)c1
InChIKey: SDDBNQDQBZPCGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 5.06, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): O=C(O)COc1ccc(Br)cc1CO
InChIKey: QMNTWAAGYOSTJK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.07, ALogP 1.4, HBA 3, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): O=C(O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: DAWHTPGTQWULEI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 322.32, ALogP 2.57, HBA 5, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1
InChIKey: MOMLERBGPTUXTL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 450.97, ALogP 4.16, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC(N2CCCCC2)CC1
InChIKey: SUAPZMTWVWPAPD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 520.08, ALogP 4.24, HBA 7, HBD 1, PSA 95.5, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(CSc2nc(O)cc(-c3ccccc3)n2)cc1)NO
InChIKey: JRJLZVJTNSSTDP-ZHACJKMWSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 379.44, ALogP 3.66, HBA 6, HBD 3, PSA 95.34, QED 0.2
Compound (SMILES): O=C(CCCSc1nc(O)cc(CCc2ccccc2)n1)NO
InChIKey: XEAPOFNXOHZEMR-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.41, ALogP 2.35, HBA 6, HBD 3, PSA 95.34, QED 0.23
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: PYTGWGTZAOZYNV-SXFAUFNYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 597.56, ALogP -1.28, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CUIHYXWFVVADCJ-GAGVYUBLSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.47, ALogP -2.69, HBA 11, HBD 5, PSA 199.12, QED 0.29
Compound (SMILES): O=C(O)COc1ccc(F)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: GNHNTUNNFVREOV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 340.31, ALogP 2.71, HBA 5, HBD 1, PSA 81.42, QED 0.7
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc3nsnc23)c(C(=O)N2CCCCC2)cc1OC
InChIKey: XLMRVDBIZXGNLE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 3.14, HBA 8, HBD 1, PSA 110.72, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: UTTRZJFUQNZTLR-AWEZNQCLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 466.93, ALogP 2.83, HBA 7, HBD 2, PSA 129.56, QED 0.59
Compound (SMILES): O=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1
InChIKey: ZGNZXTPZDMUKIG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 524.34, ALogP 2.51, HBA 6, HBD 1, PSA 101.49, QED 0.53
Compound (SMILES): O=C(CCCCSc1nc(O)cc(CCc2ccccc2)n1)NO
InChIKey: IUOHZSUJFJLNKN-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 347.44, ALogP 2.74, HBA 6, HBD 3, PSA 95.34, QED 0.21
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: MTFHDYKMXGXANV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 356.76, ALogP 3.22, HBA 5, HBD 1, PSA 81.42, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)cc1Cl
InChIKey: ALQZPUNIYICMLO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 466.97, ALogP 3.78, HBA 7, HBD 1, PSA 101.49, QED 0.61
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: ITBRDITYQFYITL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 438.92, ALogP 2.62, HBA 7, HBD 1, PSA 101.49, QED 0.67
Compound (SMILES): C[C@H]1COCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: GTFGMVIPJXVJOV-ZDUSSCGKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 446.92, ALogP 2.94, HBA 6, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): CC(c1ccccc1)c1cc(O)nc(SCCCCCC(=O)NO)n1
InChIKey: CEVGXFYJZODGGH-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 361.47, ALogP 3.49, HBA 6, HBD 3, PSA 95.34, QED 0.21
Compound (SMILES): O=C(CCCCCCSc1nc(O)cc(CCc2ccccc2)n1)NO
InChIKey: QCVQAJUNQSWWLY-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 375.49, ALogP 3.52, HBA 6, HBD 3, PSA 95.34, QED 0.18
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(/C=C/c2ccncc2)c1O
InChIKey: JFQSWHAFVANRQE-HWKANZROSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human TRbeta1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 561.27, ALogP 7.42, HBA 4, HBD 2, PSA 79.65, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: JUJFWWLHZVXWIN-WERVVEIQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 539.52, ALogP -0.82, HBA 13, HBD 2, PSA 208.1, QED 0.31