lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: DCFQCUAMUNSALM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.59, ALogP 3.53, HBA 7, HBD 1, PSA 78.68, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: JYPDEXJCUSDKRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.62, ALogP 3.92, HBA 7, HBD 1, PSA 78.68, QED 0.39
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: UYSWWUHGOKVFCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.04, ALogP 4.19, HBA 7, HBD 1, PSA 78.68, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: HVNIAEADLPQYLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 505.07, ALogP 4.58, HBA 7, HBD 1, PSA 78.68, QED 0.35
Compound (SMILES): Cc1c(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12
InChIKey: ILLBBUJFUQIJOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.98, HBA 7, HBD 1, PSA 78.68, QED 0.4
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12
InChIKey: RJBZCOQIWDMFST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 502.64, ALogP 4.37, HBA 7, HBD 1, PSA 78.68, QED 0.36
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cnc2ccccn12
InChIKey: KGQVGHYBVLHORN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 454.56, ALogP 2.36, HBA 8, HBD 1, PSA 95.98, QED 0.41
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12
InChIKey: DIXICAHJOXMZSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 2.93, HBA 8, HBD 1, PSA 91.57, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccc2scnc12
InChIKey: KJUKPXSKIBFZAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.61, ALogP 3.32, HBA 8, HBD 1, PSA 91.57, QED 0.39
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: KJWQBYGNNGUYBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.51, ALogP 3.43, HBA 5, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: YFKQSGLMKFTUJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.53, ALogP 3.82, HBA 5, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: BPVLKJSAFIGBKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.56, ALogP 4.21, HBA 5, HBD 1, PSA 75.44, QED 0.53
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WASWXYVTAUBCDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.4, ALogP 4.82, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BOERTKKBWLOLLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.42, ALogP 5.21, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: FQRIRCXYLMTNDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 469.94, ALogP 4.31, HBA 5, HBD 1, PSA 75.44, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIKey: DCVQHBNYAZYIKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.97, ALogP 4.7, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: XRUQWQMSCMPGRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 501.5, ALogP 4.41, HBA 6, HBD 1, PSA 84.67, QED 0.36
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIKey: KQKAKONSXJYMCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 515.53, ALogP 4.8, HBA 6, HBD 1, PSA 84.67, QED 0.33
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIKey: FKKQLJVJIIRDRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 423.54, ALogP 3.58, HBA 6, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIKey: BDBDYFWUCQEXEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.56, ALogP 3.97, HBA 6, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: ZHUCAIBXMOFDCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 453.54, ALogP 4.28, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: MUGRBHXUBJDHNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.57, ALogP 4.67, HBA 5, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2ccccc12
InChIKey: NLQDMIUSBFMXRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.59, ALogP 5.06, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(NCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: UBEFEBGEUSHFSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 453.54, ALogP 4.28, HBA 5, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: MCYLXTMEEBXVDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 467.57, ALogP 4.67, HBA 5, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIKey: LSCFXOJSPYZWQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 481.59, ALogP 5.06, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: MAKSMZIXXYIHFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 502.01, ALogP 5.32, HBA 5, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2cc(Cl)ccc2c1
InChIKey: LMPJCXOOACXKHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 516.04, ALogP 5.71, HBA 5, HBD 1, PSA 75.44, QED 0.3
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIKey: NJJMNKOVGYIOBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 473.6, ALogP 4.73, HBA 6, HBD 1, PSA 75.44, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIKey: CUNIDKSASOTBGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: SNDXGGDDBIUIIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.6, ALogP 4.73, HBA 6, HBD 1, PSA 75.44, QED 0.39
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: XTENPQMXIHRLGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.04, ALogP 5.38, HBA 6, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIKey: ZMIWRRKLVCCVBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 522.07, ALogP 5.77, HBA 6, HBD 1, PSA 75.44, QED 0.3
Compound (SMILES): Cc1c(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
InChIKey: RAYWFVBTQQRRAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.61, ALogP 5.18, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12
InChIKey: GCGNPPCFOWHEEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 519.64, ALogP 5.57, HBA 6, HBD 1, PSA 75.44, QED 0.31
Compound (SMILES): Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(Cl)cc12
InChIKey: QVJKMHVHKSTLSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.09, ALogP 6.08, HBA 6, HBD 1, PSA 75.44, QED 0.28
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12
InChIKey: OOTYIPXZQVEHNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.53, ALogP 3.16, HBA 7, HBD 1, PSA 92.74, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cnc2ccccn12
InChIKey: PDHFVQWVURJQTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.56, ALogP 3.55, HBA 7, HBD 1, PSA 92.74, QED 0.4
Compound (SMILES): O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12
InChIKey: IJJVMTLWQBMFNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.58, ALogP 4.12, HBA 7, HBD 1, PSA 88.33, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccc2scnc12
InChIKey: ZLGZCZCALIKICJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.61, ALogP 4.51, HBA 7, HBD 1, PSA 88.33, QED 0.37
Compound (SMILES): N#CC1=CCc2ccccc2C=C1
InChIKey: ANCMIMQSRFCTAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 167.21, ALogP 2.71, HBA 1, HBD 0, PSA 23.79, QED 0.58
Compound (SMILES): N#CC1=Cc2ccccc2CC=C1
InChIKey: VAXWCLRHQZAPID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 167.21, ALogP 2.71, HBA 1, HBD 0, PSA 23.79, QED 0.58
Compound (SMILES): N#Cc1ccc(=O)c2ccccc2c1
InChIKey: XPGMCEAOWJBCNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1cccc2ccccc2c1=O
InChIKey: WLMVKYKMLUCLMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1cc2ccccc2ccc1=O
InChIKey: JVTWNTCEMYTNKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): N#Cc1ccc2ccccc2c(=O)c1
InChIKey: YGJXVLRPJJAXQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA-2 assessed as p-nitrophenolate formation after 3 mins using p-nitrophenylacetate as substrate by spectrophotometer
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 181.19, ALogP 2.07, HBA 2, HBD 0, PSA 40.86, QED 0.62
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: DJDJKAVIQKSVPS-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.5, ALogP 4.21, HBA 6, HBD 2, PSA 102.68, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: FNMJXTBTWXLVJG-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63384
Assay: Partial agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as induction of calcium release by FLIPR assay relative to SR142948a
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.47, ALogP 4.2, HBA 5, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: FCXFBAVJAPHCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.49, ALogP 5.63, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PPGPPDAKFCUXOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK phosphorylation in human Ramos cells incubated for 1 hr
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.55, ALogP 5.77, HBA 6, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: SMOPKEHQPPXRSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 617.59, ALogP 5.29, HBA 7, HBD 5, PSA 154.21, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: WYTDPUYUSRWWCD-GGWOSOGESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1-mediated PGE2 production in microsomes of IL-1beta stimulated human A549 cells preincubated for 15 mins by RP-HPLC analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 404.37, ALogP 3.65, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: FBNPNEIMXKOBBP-GGWOSOGESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 362.33, ALogP 3.69, HBA 5, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCC2)cc1)/C=C/c1ccc(N2CCCC2)cc1
InChIKey: MPIPFAPMXOMPJC-KAVGSWPWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 69820 nM (pChEMBL 4.159999847412109)
Descriptors: MW 372.51, ALogP 5.18, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CC/C1=C\c1ccc(N2CCCC2)cc1
InChIKey: RDTKKRJPHQHVRG-BLVCXSLXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 46220 nM (pChEMBL 4.329999923706055)
Descriptors: MW 398.55, ALogP 5.72, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCC3)cc2)CCc2ccccc21
InChIKey: GGSXQHJWBQDVDD-OBGWFSINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 4.5, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cn1cc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIKey: KJJMEHVNOCXOAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K-gamma assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.49, ALogP 4.08, HBA 7, HBD 0, PSA 81.43, QED 0.44
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3ccccc3ncc21
InChIKey: MWAHOZFQKVIXRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K-gamma assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.4, ALogP 3.68, HBA 5, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: XNBLOPAXLWLHBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K-gamma assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.42, ALogP 4.25, HBA 5, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: RVRKWOCAZWNINC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K-gamma assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 382.42, ALogP 3.95, HBA 6, HBD 0, PSA 61.94, QED 0.47
Compound (SMILES): COc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1
InChIKey: NBGOQUKSSZOVOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.53, ALogP 1.39, HBA 9, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O
InChIKey: QDPLDWHKADLDOC-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.64, ALogP 7.2, HBA 5, HBD 3, PSA 87.6, QED 0.26
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: WWJYDYWCKUZUPY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membrane after 90 mins
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 304.79, ALogP 1.53, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: JYBQEMYHVMILOJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR beta (unknown origin)
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 707.68, ALogP 6.4, HBA 10, HBD 1, PSA 117.04, QED 0.12
Compound (SMILES): CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: FYXBZOFYWHUPHB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset of inhibition of electrically stimulated contraction
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.53, ALogP 3.89, HBA 6, HBD 5, PSA 93.98, QED 0.3
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
InChIKey: PZCSJBQJENRLHD-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 497.6, ALogP 5.25, HBA 6, HBD 5, PSA 102.85, QED 0.1
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIKey: LGFPFBZHAODPHC-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta1 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.62, ALogP 5.52, HBA 6, HBD 5, PSA 106.61, QED 0.16
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccccc1)P(=O)(O)O
InChIKey: HVGLTRLVWUDEJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.18, ALogP -0.4, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Cl)cc1)P(=O)(O)O
InChIKey: JLXXIHBBQZRECY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.62, ALogP 0.26, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Br)cc1)P(=O)(O)O
InChIKey: QKVWIEXPHPPFNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410.08, ALogP 0.37, HBA 4, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=C(NC(P(=O)(O)O)P(=O)(O)O)c1ccc(Br)cc1
InChIKey: DZEUVTPRJSYTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 374.02, ALogP 0.82, HBA 3, HBD 5, PSA 144.16, QED 0.49
Compound (SMILES): O=P(O)(O)C(P(=O)(O)O)S(=O)(=O)c1ccc(Br)cc1
InChIKey: UVNARDNPHQIFFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.06, ALogP 0.86, HBA 4, HBD 4, PSA 149.2, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZHULBIHONRXGPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 345.21, ALogP -0.09, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: JPGBTOAGOAJLCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 361.21, ALogP -0.39, HBA 5, HBD 5, PSA 170.46, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: YWLUKEMIKYQFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: NYHZYLUEWGHESJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: SZOCMHFDKYEXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.28, ALogP 1.27, HBA 4, HBD 5, PSA 161.23, QED 0.45
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2cccs2)cc1)P(=O)(O)O
InChIKey: PGZULCLASVMFOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 413.31, ALogP 1.33, HBA 5, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: GGXPSOYEDIWMFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.72, ALogP 1.92, HBA 4, HBD 5, PSA 161.23, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: QVQWZOSZWYYZDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.3, ALogP 1.28, HBA 5, HBD 5, PSA 170.46, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: OYDJNQORFHAAEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.27, ALogP 1.18, HBA 6, HBD 5, PSA 204.37, QED 0.23
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C1CCN(Cc2ccccc2)CC1
InChIKey: FXODSBFAYRIMIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as substrate preincubated for 30 mins followed by substrate addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 385.51, ALogP 4.04, HBA 4, HBD 1, PSA 39.6, QED 0.65
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)C1CCN(Cc2ccccc2)CC1
InChIKey: YTAMOLXXEXNVLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as substrate preincubated for 30 mins followed by substrate addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.55, ALogP 4.18, HBA 5, HBD 1, PSA 63.39, QED 0.58
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)CC1CCN(Cc2ccccc2)CC1
InChIKey: AMRMOSRTGRJRGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 399.54, ALogP 4.29, HBA 4, HBD 1, PSA 39.6, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CC1CCN(Cc2ccccc2)CC1
InChIKey: CMDSWMANYVESRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as substrate preincubated for 30 mins followed by substrate addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 438.58, ALogP 4.57, HBA 5, HBD 1, PSA 63.39, QED 0.52
Compound (SMILES): C#CCN(CCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
InChIKey: AAHFVXABQPDRND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 413.57, ALogP 4.68, HBA 4, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: ATRSFRGWPPYVGZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
InChIKey: MNJCTXPKVQZKIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 39.6, QED 0.48
Compound (SMILES): C#CCN(C)Cc1ccc(O)c2ncccc12
InChIKey: FQFLPZZATVCNLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition Assay: MAO-A and MAO-B activity was measured using radioactive substrates. The substrate for MAO-A was 5 HT and for MAO-B was PEA. When measuring the activity of MAO-A, the MAO-B activity was inhibited with deprenyl and when measuring the activity of MAO-B the activity of MAO-A was inhibited with clorgylin. Blank samples were produced using TCP to inhibit both of the enzymes. The metabolites were extracted to toluene and read in a β -counter. The results are expressed in relative activity and normalized to the amount of protein in the tissue. Figs. 1 and 2 show MAO-A/MAO-B activity of compounds 3, 4 and of 0-Methyl-M3O at various concentrations (10 -"5 -10 -"8 ). As presented in Figs. 1 and 2, it can be seen that compounds 3, 4 and 0-Methyl-M3O were all potent inhibitors of MAO-A and MAO-B extracted from rat brain, compound 3 clearly the most potent inhibitor of the three compounds.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 226.28, ALogP 2.01, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnco2)c(Cl)cc1Cl
InChIKey: MPADZPFPQSQMDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 294.12, ALogP 1.69, HBA 5, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): Cc1nnc(-c2cc(S(N)(=O)=O)c(Cl)cc2Cl)o1
InChIKey: BMNZWAGOSFRNCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.15, ALogP 2, HBA 5, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)[nH]2)c(Cl)cc1Cl
InChIKey: MGDFMWCHBUBBBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 369.23, ALogP 3.09, HBA 4, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)[nH]2)c(Cl)cc1Cl
InChIKey: AYFNVXHJZPBGPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.68, ALogP 3.75, HBA 4, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3)o2)c(Cl)cc1Cl
InChIKey: WJEGQSIHYIMWCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.23, ALogP 3.43, HBA 6, HBD 2, PSA 111.11, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(Nc3ccc(Cl)cc3)o2)c(Cl)cc1Cl
InChIKey: UDQBZJPMUAROSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 419.68, ALogP 4.09, HBA 6, HBD 2, PSA 111.11, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)o2)c(Cl)cc1Cl
InChIKey: IBQJNNPDEPQPIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.22, ALogP 3.36, HBA 5, HBD 1, PSA 99.08, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccc(Cl)cc3)o2)c(Cl)cc1Cl
InChIKey: NFESGNOLEXZHKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 404.66, ALogP 4.01, HBA 5, HBD 1, PSA 99.08, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc(-c3cc(S(N)(=O)=O)c(Cl)cc3Cl)o2)cc1
InChIKey: RHSREGDEJCLWFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 384.24, ALogP 3.67, HBA 5, HBD 1, PSA 99.08, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)s2)c(Cl)cc1Cl
InChIKey: OIEGGOMMJONDCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.29, ALogP 3.83, HBA 5, HBD 1, PSA 85.94, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)c(Cl)cc1Cl
InChIKey: FCDBJPWCYHNWFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 360.22, ALogP 3.28, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: USAVLGKQKOQPNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 394.67, ALogP 3.94, HBA 3, HBD 3, PSA 101.29, QED 0.73