lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: XWGOCGLJLLJAOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccc(C(N)=O)c3)c2)CC1
InChIKey: XQIPJVCZJQBZLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccc3C(N)=O)c2)CC1
InChIKey: OOEWZQSZRIHFOW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: YEQCUMLGXGWVKC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 563.67, ALogP 6.96, HBA 5, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N(C)C)cc3)c2)CC1
InChIKey: ZUXWVQLEWURXBU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 577.7, ALogP 7.3, HBA 5, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BGDQNJZBOQYYEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3cccnc3)c2)CC1
InChIKey: SAPPQCBNZBHPLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccn3)c2)CC1
InChIKey: GQXAQOPTSBSULA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor overexpressed in CHO cells assessed as increase in intracellular calcium ion concentration after 3 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid after 30 mins by HPLC analysis
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.89, ALogP 3.99, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(COC)cc2)cc1
InChIKey: DRGVJVOOFKKBQN-NNPJNUEMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.62, ALogP 5.41, HBA 4, HBD 1, PSA 68.45, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIKey: LZUIELTTXOOADX-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.65, ALogP 6.05, HBA 4, HBD 1, PSA 68.45, QED 0.39
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12
InChIKey: QDCZQQGALKMLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 445.55, ALogP 1.37, HBA 9, HBD 1, PSA 115.13, QED 0.58
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AFQCQDREJWBGHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 0.15, HBA 10, HBD 3, PSA 152.35, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GLELVOYTCAORAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.5, ALogP 1.18, HBA 9, HBD 2, PSA 132.12, QED 0.58
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: DRQAOQQVQRJQTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 348.39, ALogP 0.78, HBA 8, HBD 1, PSA 125.88, QED 0.74
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2cnc3sc(C)c(C)c3c2=O)CC1
InChIKey: ZZBUJMUPYXVJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]-OH-DPAT binding to 5-HT1A by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.64, ALogP 4.47, HBA 7, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1
InChIKey: XIIVDDDMNYXPRO-YSAQZOOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccc([N+](=O)[O-])cc2cn1
InChIKey: VUELFNPAXFTJBB-YSAQZOOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): CN(C)c1ccc2cc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)ncc2c1
InChIKey: RKYIVQNLDQEZRZ-VWUFSNCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 540.66, ALogP 3.37, HBA 7, HBD 3, PSA 98.16, QED 0.46
Compound (SMILES): COc1cc2cnc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2cc1OC
InChIKey: PDQAKNFWMDCGQC-MVEZPGGSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 557.65, ALogP 3.32, HBA 8, HBD 3, PSA 113.38, QED 0.42
Compound (SMILES): CN(C)c1ccc2c(c1)CN(C)C(C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)C2
InChIKey: ZTDNIZYKQQFUSZ-RYGRAZSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 558.72, ALogP 2.56, HBA 7, HBD 3, PSA 88.51, QED 0.52
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: UMNOHXLPNDJCMM-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.44, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: ZJSWMRJWTWJORH-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 348.49, ALogP 2.26, HBA 5, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(c1cccs1)c1cccs1
InChIKey: MDSAFGBQDVEKGD-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.49, ALogP 3.15, HBA 4, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1
InChIKey: SWLGIXHESZQGPK-MAUKXSAKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 334.49, ALogP 2.34, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CCC(O)(C(=O)N[C@H]1CN2CCC1CC2)c1cccs1
InChIKey: WOQRTLKHUAYKIA-SFVWDYPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 6455 nM (pChEMBL 5.190000057220459)
Descriptors: MW 294.42, ALogP 1.56, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIKey: PSFULERNVNPNAD-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 334.42, ALogP 2.11, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: RRBQMQSYNDZVOX-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 334.42, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1CN2CCC1CC2
InChIKey: GZYGHLOFWVNJOI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 172.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.45, ALogP 3.48, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: ZOQNBZKVHYFHGD-XPTDNKBGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 467.68, ALogP 4.4, HBA 4, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: YZCFWWYSYVLNNC-DVWUEADGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.71, ALogP 4.47, HBA 5, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: QTQTVZHMXYTWLO-OUIHKFQYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 469.65, ALogP 3.85, HBA 5, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: HMMFYOXCKMHKFL-JXJWEVJGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.68, ALogP 4.24, HBA 5, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]
InChIKey: WVXIGPWCHZXWDZ-JXJWEVJGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 467.68, ALogP 5.14, HBA 4, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): CN(CCC[N+]12CCC(CC1)[C@@H](NC(=O)C1(O)c3ccccc3-c3ccccc31)C2)c1ccccc1.[Cl-]
InChIKey: OLPZDLPPXQWQNY-STNBFCITSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 130.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 482.65, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]
InChIKey: RYPRTVDFRFJHLK-XDVWKIBCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 469.61, ALogP 5.12, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1C[N+]2(CCCn3cccc3)CCC1CC2.[Br-]
InChIKey: NIHSLQJBOAEDMA-ZJKFLMFHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.61, ALogP 4.88, HBA 3, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2.[Cl-]
InChIKey: XAOYXWBMNWEHTO-ODDGICHGSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 559.73, ALogP 7.13, HBA 3, HBD 0, PSA 38.77, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: RVCXZLTZJNETRZ-CUFZNKPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 510.66, ALogP 2.48, HBA 7, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-ORJPJIMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: MFRDWNHZMWWHID-HXJLLXCMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 504.68, ALogP 3.69, HBA 6, HBD 3, PSA 88.93, QED 0.58
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
InChIKey: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 491.61, ALogP 2.51, HBA 8, HBD 3, PSA 139.2, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: WVYGCYJTGGCNTL-QWJUGSESSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 708.64, ALogP 6.34, HBA 8, HBD 1, PSA 126.69, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: RYQDANONZXIWFO-QWJUGSESSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 698.09, ALogP 7.09, HBA 6, HBD 1, PSA 83.55, QED 0.16
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: XZEBFHCFALOIHZ-ZNBSHBAVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 743.08, ALogP 7, HBA 8, HBD 1, PSA 126.69, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIKey: MBJDUEXPIYPSAL-FQDLFVGUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 598.77, ALogP 5.98, HBA 6, HBD 1, PSA 83.55, QED 0.2
Compound (SMILES): Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1
InChIKey: GUZDKGKFDUYPQP-SBBZOCNPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.43, ALogP 3.2, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): O=P(O)(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UXVRWSBRRRIFQG-SBBZOCNPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.37, ALogP 3.44, HBA 5, HBD 4, PSA 124.02, QED 0.46
Compound (SMILES): O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: YQXSREGMIKNZEU-TZQPCPOVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 463.43, ALogP 4.08, HBA 5, HBD 4, PSA 124.02, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: DMGXNXJIKAWOHP-JJIXEQETSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.45, ALogP 2.66, HBA 8, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1
InChIKey: DFYXXJJSVFEUQI-DJZCKWSOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ACXVCLUGFVYVMQ-DFYNNNJYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.51, ALogP 2.73, HBA 7, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)on1
InChIKey: JYDWJFDOWRSYSW-DJZCKWSOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): O=c1nc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]o1
InChIKey: YQHXFSMWBWXLGR-SBBZOCNPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.43, ALogP 3.36, HBA 7, HBD 3, PSA 125.38, QED 0.45
Compound (SMILES): NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: BZIKSZZVJAQWMC-SBBZOCNPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 434.47, ALogP 2.56, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VAPOMSIOLKMAIW-DBPFDUESSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 415.44, ALogP 2.87, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1
InChIKey: NHGXNIGDTNEHGJ-DJZCKWSOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.11, HBA 6, HBD 4, PSA 115.4, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FQAOJJZIGINGIO-VOGSPBGVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 412.44, ALogP 3.26, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UVHNIMCYDWMRAE-LOTSEXGMSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.45, ALogP 3.9, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Cc1noc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)n1
InChIKey: IYFIEJRWVMLGOG-DFYNNNJYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: WIMOLDAKNKMBFB-DFYNNNJYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: PMGPBZHUTBKGCZ-VOGSPBGVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: QINCGEHGODCBKZ-CPIVAVRXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2370.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN1CC=CC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: FEZFGMCUZVOLAU-DZIDTWKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2306.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN1CC=CCC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: WFJKFXKVDBBRRM-SDODRVGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2320.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: YSUBHVWOMXDGQI-CPIVAVRXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2370.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CC=CC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: DXKPZNAIXHJDMS-DZIDTWKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2306.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CC=CCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: PEBZIKCSRGTWSC-SDODRVGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2320.74
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@H](C)O
InChIKey: LQWMEYPHYZKKLH-DOVAHVRNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1930.25
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)[C@H](C)O
InChIKey: NMSAXYZDTJCYSZ-ZRDIPKLOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1477.69
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DDQNHMLYRSXZIP-RNEJODLJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1175.4
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: BOUXWAISSFFUNV-NSQOHAPDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 718.86, ALogP -2.42, HBA 10, HBD 12, PSA 316.97, QED 0.03
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccncc1
InChIKey: RZLCSJZALMLKCU-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 203.21, ALogP 1.38, HBA 6, HBD 3, PSA 118.33, QED 0.64
Compound (SMILES): Cn1nc(N)c(/N=N/c2ccncc2)c1N
InChIKey: HUHDSOITAVSODF-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 217.24, ALogP 1.39, HBA 7, HBD 2, PSA 107.47, QED 0.74
Compound (SMILES): CC(CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O
InChIKey: SULHDXFOLGGHOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC in human PBMC
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 597.58, ALogP 4.08, HBA 5, HBD 2, PSA 101.39, QED 0.4
Compound (SMILES): COc1cccc(CN(C)C(=O)CCCN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)c1
InChIKey: XXUBROMMVKTICZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC in human PBMC
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 645.62, ALogP 5.52, HBA 5, HBD 1, PSA 90.39, QED 0.29
Compound (SMILES): CC(C)C(=O)N1CCC(CN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)CC1
InChIKey: YXHRPVVHBMJBGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC in human PBMC
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 593.59, ALogP 4.96, HBA 4, HBD 1, PSA 81.16, QED 0.48
Compound (SMILES): CCC(=O)N1CCCC(CN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)C1
InChIKey: DDDHADFRCAXJBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC in human PBMC
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 579.56, ALogP 4.72, HBA 4, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): CCC(CC)c1ccc(CN2c3ccccc3N(CCCC(=O)N3CCCC3)S2(=O)=O)cc1
InChIKey: YCEJENREJIKZIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC in human PBMC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.65, ALogP 5.06, HBA 3, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): Brc1cccc(COc2ccc3c(c2)OCCO3)c1
InChIKey: LPRUBKCUOVXEHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by Lineweaver-Burk plot
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 321.17, ALogP 3.8, HBA 3, HBD 0, PSA 27.69, QED 0.86
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: GLCBWRQIUCCILC-PZVJUEDKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using methylsulfonyl-D-cyclohexylglycyl-Gly-Arg-AMC as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 603.47, ALogP 5.65, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIKey: BQHFFACTAJVDNI-WXQAMHPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor 10a (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 569.03, ALogP 5, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
InChIKey: ATVFYMVTZBUXET-NDEHPHGNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor 10a (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.46, ALogP 4.93, HBA 8, HBD 4, PSA 156.08, QED 0.18
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCNCC2)nc(N2CCOCC2)n1
InChIKey: OGBPVMMFHBOWQT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.44, ALogP 1.39, HBA 9, HBD 1, PSA 84.23, QED 0.68
Compound (SMILES): Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(c4nc(N5CCOCC5)nc(-n5c(C(F)F)nc6ccccc65)n4)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: KYJAPJCTKKWSCJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1000.14
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCC2CCCCC2)C(C)C)ccc1OC
InChIKey: HLXHCRZAVCFDIS-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay in presence of plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.68, ALogP 3.86, HBA 7, HBD 2, PSA 98.36, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCc2ccccc2)C(C)C)ccc1OC
InChIKey: ASBKGVWWADMSIU-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay in presence of plasma
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): CN(C)CCNC(=S)[S-].[K+]
InChIKey: WOHXYKNUKBPNEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 164.3, ALogP 0.35, HBA 2, HBD 2, PSA 15.27, QED 0.46
Compound (SMILES): OCCCNC(=S)[S-].[K+]
InChIKey: OHNGIAPVYNMVIR-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 151.26, ALogP 0.17, HBA 2, HBD 3, PSA 32.26, QED 0.31
Compound (SMILES): OCCCCNC(=S)[S-].[K+]
InChIKey: HESTZXDVEALOSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 165.28, ALogP 0.56, HBA 2, HBD 3, PSA 32.26, QED 0.32
Compound (SMILES): OCCCCCNC(=S)[S-].[Na+]
InChIKey: FWNKCAVHYKPMAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 179.31, ALogP 0.95, HBA 2, HBD 3, PSA 32.26, QED 0.33
Compound (SMILES): S=C([S-])NC1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N[C@H]1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-FJXQXJEOSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N[C@@H]1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-OGFXRTJISA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N1CCCCC1.[K+]
InChIKey: CQLPLCKPQVVMQF-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 161.29, ALogP 1.69, HBA 1, HBD 1, PSA 3.24, QED 0.43
Compound (SMILES): OC1CCCN(C(=S)[S-])C1.[Na+]
InChIKey: FACMCALHWLEMDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 177.29, ALogP 0.66, HBA 2, HBD 2, PSA 23.47, QED 0.42
Compound (SMILES): O=C([O-])C1CCCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: USWFDLWZLNJXJH-UHFFFAOYSA-L
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 205.3, ALogP 1.14, HBA 2, HBD 2, PSA 40.54, QED 0.5
Compound (SMILES): O=C([O-])C1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-UHFFFAOYSA-L
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])[C@@H]1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-ZJIMSODOSA-L
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])[C@H]1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-XRIGFGBMSA-L
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])C1CCN(C(=S)[S-])CC1.[Na+].[Na+]
InChIKey: HMJRVDHPWUUHCJ-UHFFFAOYSA-L
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49