lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(C)nc2c(c1Nc1ccc(N3CCN(C)C(C)C3)cc1)CCCC2
InChIKey: AWRXNUNJSQSZSP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.56, ALogP 4.72, HBA 4, HBD 1, PSA 31.4, QED 0.83
Compound (SMILES): Cc1ccc2c(Nc3ccc(N4CCN(C)[C@@H](C)C4)cc3)c(C)c(C)nc2c1
InChIKey: LKVQAMHRWJYSED-KRWDZBQOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 374.53, ALogP 5.04, HBA 4, HBD 1, PSA 31.4, QED 0.7
Compound (SMILES): Cc1nc2ccccc2c(Nc2ccc(NCCN3CCCC3)cc2)c1C
InChIKey: QBONYGHVEVRMDD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 360.51, ALogP 5.1, HBA 4, HBD 2, PSA 40.19, QED 0.64
Compound (SMILES): CC1CN(c2ccc(Nc3c(CO)cnc4ccc(F)cc34)cc2)CCN1C
InChIKey: RLNXYUWOYNTOTQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 380.47, ALogP 3.75, HBA 5, HBD 2, PSA 51.63, QED 0.72
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ULGQLBCXKKYQAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): COc1cccc2c(O)c(C(=O)O)cnc12
InChIKey: CDGYPATWKVOBIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.2, ALogP 1.65, HBA 4, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CN1C2CCC1[C@@H](CO)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DHPAYGMVHAIWBY-KOQKOIQBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 373.44, ALogP 3.91, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): O=C(c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: YHZLFAPSKLHKDU-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.4, ALogP 3.88, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)Nc1cc(Br)ccc1C(=O)N1CCCCC1
InChIKey: IVAUMHLRGMMDAK-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): 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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 1099 nM (pChEMBL 5.960000038146973)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 4.69 nM (pChEMBL 8.329999923706055)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human ADRA2A expressed in S115 cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
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: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citaloporam from SERT in rat brain
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
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: 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 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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: 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 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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: 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 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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.66, ALogP 3.98, HBA 5, HBD 1, PSA 81.42, QED 0.59
Compound (SMILES): O=C(CCCCC1CCSS1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VSIAAVPIPYALAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase activity
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 503.49, ALogP 6.79, HBA 6, HBD 2, PSA 66.91, QED 0.26
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
Measurement: Ki > 10000 nM (pChEMBL 5)
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: 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 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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
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: 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 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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: 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 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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8S from human CCK2R
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: 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 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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by CO2 hydration method
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
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