lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: CBLLHAMJWDFKBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Inhibition of human P2Y2 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 417.55, ALogP 7.11, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: PRPFBJLQOIBXJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Inhibition of human P2Y2 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 403.53, ALogP 6.94, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WUEURVOTFFPCAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Inhibition of human P2Y2 receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 431.41, ALogP 6.54, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCCCCCC(=O)O)c(F)c1F
InChIKey: UHUKZEBQYYRWMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.31, ALogP 1.95, HBA 4, HBD 3, PSA 109.49, QED 0.37
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2ccccc2)c(F)c1F
InChIKey: OIDIBMYPDRHIGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.32, ALogP 3.04, HBA 3, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)c2ccccc2)c(F)c1F
InChIKey: FBNVGSUZKKTWEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.32, ALogP 1.72, HBA 4, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): CN1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
InChIKey: XXFHPJXXAUJLMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 390.46, ALogP 3.35, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: FYCQECDOZNORPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.55, ALogP 4.66, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): CN(C)c1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: QQWMBNHFQAYFPP-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.49, ALogP 3.56, HBA 5, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: FZNNDHNMIKEKCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.9, ALogP 2.73, HBA 5, HBD 3, PSA 106.77, QED 0.43
Compound (SMILES): NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: WZZSMRPQWMDPQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.95, ALogP 3.94, HBA 5, HBD 4, PSA 129.55, QED 0.29
Compound (SMILES): COc1ccc([C@@H]2CN(C)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: RINUIXSHMABIND-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.13, HBA 5, HBD 2, PSA 86.9, QED 0.55
Compound (SMILES): NC(c1cccc(Cl)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: NMVQKQZIFRBWNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.8, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C(N)c3cccc(Cl)c3)nc12
InChIKey: GVOJSDSHNFLVIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.82, ALogP 3.02, HBA 5, HBD 3, PSA 109.68, QED 0.5
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: ZJEWXEAMZOTZGE-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.86, ALogP 3.44, HBA 4, HBD 3, PSA 86.46, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12
InChIKey: RVYJKUWZLONOCK-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.39, ALogP 2.7, HBA 5, HBD 3, PSA 109.68, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: IFSJHRROANUFFS-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.4, ALogP 2.56, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cn1
InChIKey: MBZMRRSVLXIJLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.42, ALogP 1.77, HBA 4, HBD 0, PSA 70.58, QED 0.85
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: YEOMWWOLTSBVDA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.47, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIKey: KRYFKXQGKJKXJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.49, ALogP 1.79, HBA 4, HBD 0, PSA 74.76, QED 0.83
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: NQGQWZLZLZBCGY-MUUNZHRXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 525.78, ALogP 7.83, HBA 4, HBD 1, PSA 37.39, QED 0.15
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WQOUNYVRWYXXHY-GDLZYMKVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 539.81, ALogP 8.22, HBA 4, HBD 1, PSA 37.39, QED 0.14
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: KWHAMKBXTGKPOH-OAQYLSRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.06, ALogP 6.14, HBA 4, HBD 1, PSA 37.39, QED 0.28
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: NABJRKRPLBDFTB-HSZRJFAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.12, ALogP 6.92, HBA 4, HBD 1, PSA 37.39, QED 0.21
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: GHBNZZGMFQJJER-XMMPIXPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.15, ALogP 7.31, HBA 4, HBD 1, PSA 37.39, QED 0.19
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: NXNSSEKZKUPRMX-AREMUKBSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 546.2, ALogP 8.09, HBA 4, HBD 1, PSA 37.39, QED 0.15
Compound (SMILES): C#CCN(CCCCCCNc1c2c(nc3ccccc13)CCCC2)[C@H](C)Cc1ccc(OC)cc1
InChIKey: JBBGGNXIRLPBOK-RUZDIDTESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 483.7, ALogP 6.66, HBA 4, HBD 1, PSA 37.39, QED 0.22
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: NLIQKDYVOZKRKM-OAQYLSRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 427.59, ALogP 5.1, HBA 4, HBD 1, PSA 37.39, QED 0.38
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: MJKWWKZMIZQQKV-JOCHJYFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.62, ALogP 5.49, HBA 4, HBD 1, PSA 37.39, QED 0.33
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: QGMXFCSIUUOMFC-HSZRJFAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.65, ALogP 5.88, HBA 4, HBD 1, PSA 37.39, QED 0.29
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AJYBZZYANZLDFM-XMMPIXPASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.67, ALogP 6.27, HBA 4, HBD 1, PSA 37.39, QED 0.25
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: JEELLCNUPDNAEM-RUZDIDTESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 483.7, ALogP 6.66, HBA 4, HBD 1, PSA 37.39, QED 0.22
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: UHBQVRDIKUXATE-HHHXNRCGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 511.75, ALogP 7.44, HBA 4, HBD 1, PSA 37.39, QED 0.17
Compound (SMILES): C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing human APP751 cDNA harboring N670L671 mutation pretreated for 2 hrs followed by measuring after 2 hrs by sandwich ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.37, ALogP 3.09, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 269.05, ALogP 2.25, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat GluN1A/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)ccc1NC(=S)NCCc1ccc(O)c(O)c1
InChIKey: CLIRKOSWLQJQNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 542.57, ALogP 4.91, HBA 7, HBD 6, PSA 152.26, QED 0.1
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NTIIQUNUOPKFJD-UHFFFAOYSA-M
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 240.37, ALogP 3.45, HBA 0, HBD 0, PSA 3.88, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ATOCPIDNIWTAKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.44, ALogP 4.81, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): Nc1cc(O)ccc1Cl
InChIKey: FWUALUHYKLDYAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.54
Compound (SMILES): Cc1cc(C)[n+](-c2cccc(O)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XGOGSWTWVBKINQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 214.29, ALogP 2.59, HBA 1, HBD 1, PSA 24.11, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](-c2cc(O)ccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QPIMFNHLQIFNER-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 248.73, ALogP 3.25, HBA 1, HBD 1, PSA 24.11, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1
InChIKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1O
InChIKey: JFAZRGWWAAXQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): C=CCNc1ccc(S(N)(=O)=O)cc1
InChIKey: VAJTTWBJPRHZLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2078 nM (pChEMBL 5.679999828338623)
Descriptors: MW 212.27, ALogP 0.93, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCCN2
InChIKey: QHENAAWCTFTYNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 212.27, ALogP 0.69, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CC(F)CNc1ccc(S(N)(=O)=O)cc1
InChIKey: SOUNAOSCBCINMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 232.28, ALogP 1.1, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CC1CN(C)S(=O)(=O)c2ccc(N)cc21
InChIKey: NFKJPFIHQJUHIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 226.3, ALogP 1.01, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): CCCNS(=O)(=O)c1ccc(N)cc1
InChIKey: PEDHCXVSNZZLSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5142 nM (pChEMBL 5.289999961853027)
Descriptors: MW 214.29, ALogP 0.96, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): C=C(C)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: HJTXIPSXVHXGLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7136 nM (pChEMBL 5.150000095367432)
Descriptors: MW 226.3, ALogP 1.12, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CC(C)(F)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: HNQFXHBQJOAFFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 246.31, ALogP 1.3, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(C)F)cc1
InChIKey: LNHVNEAFZFEELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 274.32, ALogP 1.28, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CC(F)(Cl)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: LAVRPNASZZLINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5179 nM (pChEMBL 5.289999961853027)
Descriptors: MW 266.73, ALogP 1.47, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): CC(F)(F)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: LKCDWLBHZJJIJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 250.27, ALogP 1.2, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCC(F)Cl)cc1
InChIKey: GYVVZOPLCVADLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6764 nM (pChEMBL 5.170000076293945)
Descriptors: MW 266.73, ALogP 1.47, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCC(F)F)cc1
InChIKey: XHJUWRCGUMTFCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4224 nM (pChEMBL 5.369999885559082)
Descriptors: MW 250.27, ALogP 1.2, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): C=C(Cl)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: WLSILBGFVZSJFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5626 nM (pChEMBL 5.25)
Descriptors: MW 246.72, ALogP 1.3, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): C=C(Cl)CN(CC(=C)Cl)S(=O)(=O)c1ccc(N)cc1
InChIKey: CCABKYPWSAHUSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6796 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.23, ALogP 2.76, HBA 3, HBD 1, PSA 63.4, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3cccc(-c4ccccc4)c3)c2cc1OC
InChIKey: QSNRYLKZJBIXOJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): C=C(C)/C=C/c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2
InChIKey: AKGXRWOSGJLLNQ-VOTSOKGWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.38, ALogP 4.58, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4cccc(Oc5ccccc5)c4)cn3)CC2)c1
InChIKey: RBDSYHYBFFEKPK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.59, ALogP 6.12, HBA 6, HBD 2, PSA 100.99, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: MXPRNVBVWZYUBT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 561.64, ALogP 7.05, HBA 6, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): COc1cccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)c1
InChIKey: ZCVVGVFAXADLNS-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 675.73, ALogP 5.06, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIKey: JKILHCDSIIJEOJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate for the purpose of measurement, and to each well was added 40 μL of sodium phosphate buffer and a sodium phosphate buffer solution of FABP3 (AVISCERA BIOSCIENCE) (250 nM, 25 μL), and for a blank, 25 μL of sodium phosphate buffer was added. To each well was added as a detection reagent, a 1,8-ANS (ALDRICH) solution (10 μM, ethanol/sodium phosphate buffer solution=1:4 v/v, 25 μL), and ethanol solutions of compounds diluted to different concentrations were added in an amount of 10 μL each (the final ethanol concentration was 15%). The plate was shaken for 10 sec. in the plate reader and incubated for 10 min. at room temperature. Then, it was subjected to fluorescent measurement at an excitation wavelength of 355 nm and a measurement wavelength of 460 nm. Used for measurement was ARVO X One by PerkinElmer Japan.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.45, ALogP 5.59, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)n1
InChIKey: WXZVIQMWLYGTHW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 16 uM by surface plasmon resonance analysis
Measurement: Kd = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 477.36, ALogP 6.21, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): COc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: XEXJRQIFMJLDKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 2.37, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: CJDWZZDGEKRVQD-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 2.78, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: XOXMVRWFWDMQLD-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.82, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2
InChIKey: QZUNAFWZEXJWGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 288.3, ALogP 2.99, HBA 5, HBD 0, PSA 57.9, QED 0.8
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OC
InChIKey: QNFBKOHHLAWWTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 222.2, ALogP 1.52, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): COc1c(O)ccc2ccc(=O)oc12
InChIKey: HAQWEMHXSIRYBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12
InChIKey: FACFRLQKTLEDNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.39, ALogP 3.71, HBA 6, HBD 0, PSA 78.63, QED 0.38
Compound (SMILES): C/C(=C\Cc1cc2ccc(=O)oc2cc1O)CO
InChIKey: JUOLTTLEQHQQED-XNWCZRBMSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 246.26, ALogP 1.98, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1cc2c(=O)oc3c(OC)c(OC)cc4c(=O)oc(c1O)c2c34
InChIKey: NDXSDWFOYZXARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 344.28, ALogP 2.22, HBA 8, HBD 1, PSA 108.34, QED 0.45
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)cc1O
InChIKey: JAYUXAMNSNMXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 531.52, ALogP 4.79, HBA 10, HBD 3, PSA 132.75, QED 0.27
Compound (SMILES): COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)ccc1O
InChIKey: PWRVNSDJDNLXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OC)c(O)cc5c24)CCc2cc(OS(=O)(=O)[O-])c(OC)cc2-3)cc1O.[Na+]
InChIKey: ZSHZPAYBGJKZAQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 581.56, ALogP 4.26, HBA 11, HBD 3, PSA 166.89, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
InChIKey: MHNXYKUQICQQIS-IOWSJCHKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 559.75, ALogP 5.18, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIKey: IVYXCBVBLKBRMT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.63, ALogP 3.71, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DGLFSNZWRYADFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human wild type TAOK1 (M1 to A320 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 3, PSA 87.82, QED 0.55
Compound (SMILES): COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12
InChIKey: ZZIZLABGKZWVAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.42, ALogP 2.35, HBA 6, HBD 3, PSA 106.28, QED 0.47
Compound (SMILES): O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1
InChIKey: GGVFBUYNEPBFQT-UHFFFAOYSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Homo sapiens
UniProt: P35713
Assay: Inhibition of SOX18 in HUVEC assessed as reduction of SOX18-SOX18 interactions incubated for 45 mins by Alpha-screen assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 292.33, ALogP 4.03, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1
InChIKey: AGAQXKAFDAOXKW-GLWIQRGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.574 nM (pChEMBL 9.239999771118164)
Descriptors: MW 622.73, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1
InChIKey: QYOGKEMLQNWNLK-AWIVKJGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.758 nM (pChEMBL 9.119999885559082)
Descriptors: MW 612.69, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1
InChIKey: AGAQXKAFDAOXKW-FSYRHIKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.296 nM (pChEMBL 9.529999732971191)
Descriptors: MW 622.73, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1
InChIKey: QYOGKEMLQNWNLK-JNAYRKKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.165 nM (pChEMBL 9.779999732971191)
Descriptors: MW 612.69, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: VMGFMOIZZDBILY-DMBLRCPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.556 nM (pChEMBL 9.260000228881836)
Descriptors: MW 651.76, ALogP 3.58, HBA 6, HBD 6, PSA 177.85, QED 0.13
Compound (SMILES): C=C(C(=O)O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
InChIKey: QBPGLGPDPFXICV-YQOCYVMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-type opioid receptor in guinea pig ileum assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.767 nM (pChEMBL 9.119999885559082)
Descriptors: MW 641.73, ALogP 3.17, HBA 7, HBD 6, PSA 190.99, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-RJILNQQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1
InChIKey: RIAOSVMITNWHAH-HFASDWQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.962 nM (pChEMBL 9.020000457763672)
Descriptors: MW 640.74, ALogP 2.43, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIKey: WPSMFHOVBQABMZ-VWKWMHJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu-type opioid receptor in Kunming mouse vas deferens assessed as inhibition of electrically evoked muscle contraction
Measurement: IC50 = 0.406 nM (pChEMBL 9.390000343322754)
Descriptors: MW 650.78, ALogP 2.84, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCCO4
InChIKey: XTOFAUDOQPKYRI-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: IC50 = 14.65 nM (pChEMBL 7.829999923706055)
Descriptors: MW 339.39, ALogP 2.83, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCC4
InChIKey: HYIGJQLIWSXNQW-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Radioligand Binding Assay: The affinity of compounds to D1 and D2 dopamine receptors were determined by competition binding assays. Membrane homogenates of HEK293T cells were stably transfected with D1, or D2 receptors. Duplicated tubes were incubated at 30° C. for 50 mins (for D1, and D2) with increasing concentrations of respective compound and with [3H]SCH23390 (for D1 dopamine receptors), or [3H]Spiperone (for dopamine D2 receptor) in a final volume of 200 μL binding buffer containing 50 mM Tris, 4 mM MgCl2, pH 7.4. Nonspecific binding was determined by parallel incubations with either 10 μM SCH23390 for D1, or Spiperone for D2 receptors respectively. The reaction was started by addition of membranes (15 ng/tube) and stopped by rapid filtration through Whatman GF/B glassfiber filter and subsequently washed with cold buffer (50 mM Tris, 5 mM EDTA, pH 7.4) using a Brandel 24-well cell harvester. Scintillation cocktail was added and the radioactivity was determined in a MicroBeta liquid scintillation counter.
Measurement: Ki = 17.29 nM (pChEMBL 7.760000228881836)
Descriptors: MW 323.39, ALogP 2.99, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21
InChIKey: BMCZTYDZHNTKPR-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor after 1 hr
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human FLAG-tagged dopamine D2 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: KDFKJOFJHSVROC-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3CN1CC2)OCO4
InChIKey: CIEGYDLRUMZWQS-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: IC50 = 91.11 nM (pChEMBL 7.039999961853027)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): Nc1nccc(-n2ccc3ccc(Cl)cc32)n1
InChIKey: WMDZRXZMGILJMX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Z-lyte FRET Assay: The inventors undertook a screen of the NCI Diversity set using a Z-lyte FRET assay (Kang et al. (2009); Wu et al. (2010)) to measure kinase inhibition.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.69, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): N#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
InChIKey: BDYPUORSRWNQAZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 235.25, ALogP 1.87, HBA 5, HBD 1, PSA 80.52, QED 0.7
Compound (SMILES): CC(C)c1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIKey: AVDWDZWWKUBPKK-SATBOSKTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.57, ALogP 5.48, HBA 6, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=S)OC
InChIKey: JYAROLONGLXUOT-JOCHJYFZSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.65, ALogP 6.51, HBA 4, HBD 2, PSA 68.15, QED 0.14