lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1ccco1
InChIKey: OBEVPGRULCCSQA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 215.26, ALogP 2.18, HBA 3, HBD 3, PSA 75.04, QED 0.54
Compound (SMILES): N=C(N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: OXMFRRNLCDTMRQ-UKRMFAJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.57, ALogP 3.05, HBA 5, HBD 5, PSA 118.59, QED 0.3
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-PWIZWCRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): N=C(N)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: ISHJXLVOCGMUTE-GZCZAXCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 456.55, ALogP 2.86, HBA 5, HBD 5, PSA 118.59, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(NCCN1CCN(c3ccc(Cl)cc3)CC1)CCC2
InChIKey: MFLTUPXICJHQFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 399.97, ALogP 4.14, HBA 4, HBD 1, PSA 27.74, QED 0.79
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: AECUHGGFVKDBMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.91, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccc4ccccc4c3O)nc2c1
InChIKey: JGJHMYSBPBDONZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 302.34, ALogP 3.37, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): N#Cc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: XTSRSIPANVDHSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.44, ALogP 3.65, HBA 5, HBD 1, PSA 71.35, QED 0.67
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: JPRDUKLJMTUKCJ-BHYZAODMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 607.49, ALogP 5.92, HBA 6, HBD 2, PSA 97.33, QED 0.24
Compound (SMILES): COc1cccc(C(=O)CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: IIDSZIJSGYZPAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 386.92, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(-c4ccccc4)c3O)cc2c1
InChIKey: VGQFBYXDHFTAHX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.38, ALogP 4.4, HBA 4, HBD 4, PSA 129.03, QED 0.18
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(Br)c3O)cc2c1
InChIKey: YCMUIWWODVYRLS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.18, ALogP 3.5, HBA 4, HBD 4, PSA 129.03, QED 0.24
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: WHRQYYUJQYMCLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 415.97, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc4c(c3)CCO4)cc(F)cc21
InChIKey: UXLVLTZLAFGJFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.46, ALogP 3.72, HBA 5, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3OC)cc1
InChIKey: HOVRYHTZACBVKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 403.49, ALogP 4.3, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1
InChIKey: WCAHISANJALHOR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 3.07, HBA 4, HBD 4, PSA 102.02, QED 0.43
Compound (SMILES): O=C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: OQXMVHSMHFPGKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 361.84, ALogP 4.04, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2cccnc2)cc1
InChIKey: CUVUXNULRBGYON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccccn2)cc1
InChIKey: QIIVYFCKLOBDST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1cccc(C(=N)N)c1)n2Cc1cccc(C(=N)N)c1
InChIKey: FNQKXHHOHZTUGP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 438.54, ALogP 3.5, HBA 4, HBD 5, PSA 133.77, QED 0.22
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(C2CCCC2)cc1)C(=O)O
InChIKey: MAOAQHFVNTVMNK-QGZVFWFLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 403.46, ALogP 3.07, HBA 5, HBD 2, PSA 109.77, QED 0.52
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc4c(c3)OCO4)cc(F)cc21
InChIKey: ORAMRCVMCRAGJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.43, ALogP 3.51, HBA 6, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(Cc1ccc2c(c1)OCO2)NCC3
InChIKey: MALJSBPAAUAUNQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 306.36, ALogP 3.33, HBA 3, HBD 2, PSA 46.28, QED 0.76
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1O
InChIKey: RVRYIACZCYIFON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]dGTP
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 334.28, ALogP 1.38, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC
InChIKey: UIZPEXQHMIZQPQ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.52, ALogP 4.84, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1OC
InChIKey: YTQGNJREACYOPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.41, ALogP 3.61, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): COc1cccc(CC2NCCc3c2[nH]c2ccccc32)c1
InChIKey: GVVVUTQKKBTPEY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 292.38, ALogP 3.61, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: JINJZWSZQKHCIP-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for inhibitory concentration against Influenza sialidase type A
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): O=C(OC1COc2cc(O)ccc2C1)c1ccc(O)c(O)c1O
InChIKey: DKJUMQVLXFGLAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]dGTP
Measurement: IC50 = 30840 nM (pChEMBL 4.510000228881836)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): COc1cccc(C(=O)CCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: NMIDBRJGNPMELY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 400.95, ALogP 4.91, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GUKQVTISQMANER-GOSISDBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.44, ALogP 3.08, HBA 5, HBD 2, PSA 109.77, QED 0.44
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: GKBAEEZDPSHKOV-GOSISDBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.48, ALogP 3.46, HBA 5, HBD 2, PSA 109.77, QED 0.5
Compound (SMILES): Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)ccc1C(C)C
InChIKey: ZOMBFCAVDFUQRB-MRXNPFEDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.45, ALogP 2.84, HBA 5, HBD 2, PSA 109.77, QED 0.53
Compound (SMILES): OC[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: HEBKCHPVOIAQTA-SCDXWVJYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP -2.95, HBA 5, HBD 5, PSA 101.15, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1
InChIKey: USFUFHFQWXDVMH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.36, ALogP 3.59, HBA 4, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): CC1Cc2c(OCc3cc(-c4ccccc4)ccn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: WMHGNMSKGZZNQX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 597.18, ALogP 8.67, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1
InChIKey: MAJFWFWHJWCHLH-LDNVYYCDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 594.71, ALogP 5.36, HBA 7, HBD 2, PSA 113.88, QED 0.24
Compound (SMILES): Cc1ccccc1O[C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: WBESQFWQKSSZML-VEEOACQBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.47, ALogP 6.21, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OCCCCOc2ccc(Cl)cc2CN1
InChIKey: OKJSQHIVLJMGND-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 574.47, ALogP 3.79, HBA 8, HBD 3, PSA 123.58, QED 0.43
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C/COc2ccc(Cl)cc2CN1
InChIKey: DCUODGWOKBGFJV-FNEOHHHZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 572.45, ALogP 3.56, HBA 8, HBD 3, PSA 123.58, QED 0.4
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: HNJQMIWFKOAVGS-UKILVPOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.63, ALogP 1.62, HBA 5, HBD 3, PSA 124.26, QED 0.39
Compound (SMILES): Cc1cccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: NVONIBWWXNXALH-VEEOACQBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 561.47, ALogP 6.21, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: MYTHJYFDPXKFIJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 706.65, ALogP 6.87, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: GRNGGZASPSJYFR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 734.71, ALogP 7.65, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OCC)cc1F
InChIKey: AVPYNETYRCMACW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 686.21, ALogP 6.23, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: OVGREWSEMONLCV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 714.26, ALogP 7.01, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): COc1ccc(CCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: OFIAKRBYKQTIPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.47, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: FGWJLASYSLJOQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.59, ALogP 4.28, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)n1
InChIKey: FHRCXZSDINFQMI-ILFWFZRHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 653.57, ALogP 6.98, HBA 6, HBD 2, PSA 104.65, QED 0.19
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)O
InChIKey: HGGNWODTOVPCAU-GOSISDBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 455.44, ALogP 2.77, HBA 6, HBD 3, PSA 147.07, QED 0.33
Compound (SMILES): CC1Cc2c(OCc3ccccn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: JCOCZQSVHAQHNW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 521.08, ALogP 7.01, HBA 5, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1C
InChIKey: ITSGDKGKKFOYGG-LRHAYUFXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 405.47, ALogP 3.23, HBA 5, HBD 2, PSA 109.77, QED 0.49
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3Cl)c3ccccc32)n1
InChIKey: QCHYZDXDWZKACW-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 543.02, ALogP 4.66, HBA 6, HBD 2, PSA 104.65, QED 0.35
Compound (SMILES): O=C(O)[C@@H](Oc1cccc(Cl)c1)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: CSEUMOSCUZUMNY-DGPALRBDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 581.88, ALogP 6.56, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@H](Cn1nc(C(c3ccccc3)c3ccccc3)ccc1=O)C2
InChIKey: FFRFCEJVGONUHG-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at PGI2 receptor in Homo sapiens (human) platelets assessed as inhibition of ADP-induced aggregation
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 480.56, ALogP 4.69, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3sccc3C2=O)CC1
InChIKey: YTHLLDFGENBEDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PAPCSVADGJFRFM-VYCPFJESSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.58, ALogP 3.37, HBA 4, HBD 5, PSA 131.52, QED 0.26
Compound (SMILES): COc1ccc(CCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: GUSXECGCYPXWGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 359.44, ALogP 3.76, HBA 4, HBD 1, PSA 39.72, QED 0.73
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: OBMGXPJNZKYOQY-VIFPVBQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B in a fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 215.29, ALogP 2.27, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): Cc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: KRSWVPASAJDUGK-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.61, ALogP 4.31, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): CCCCCCN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2nc(C)cc(C)n2)C(=O)O)c2ccccc21
InChIKey: YNFUBOJUAKNKLF-UHSQPCAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.62, ALogP 4.39, HBA 6, HBD 2, PSA 104.65, QED 0.4
Compound (SMILES): Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1C
InChIKey: XFJNCQIIGBHNMK-CYBMUJFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 363.39, ALogP 2.03, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): CC(C)c1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1
InChIKey: UNRKIQWROXEVEE-OAHLLOKOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.42, ALogP 2.53, HBA 5, HBD 2, PSA 109.77, QED 0.54
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2cc(C)c(C)cc32)cc1OC
InChIKey: ODXWUVNDEWRVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 2, PSA 46.28, QED 0.74
Compound (SMILES): CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1
InChIKey: WFNAPEUNYSLBLF-FQNRMIAFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.45, ALogP 2.92, HBA 5, HBD 2, PSA 109.77, QED 0.5
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3C)c3ccccc32)n1
InChIKey: ITICTHRGYDERJA-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 522.61, ALogP 4.31, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): CCCCn1c(CC(C)(C)C(=O)O)c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc31)CC(C)S2
InChIKey: VMSIESGTKJKYPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 528.72, ALogP 7.77, HBA 5, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2c(C)c(C)ccc32)cc1OC
InChIKey: HRQBRNSKRJHFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 2, PSA 46.28, QED 0.74
Compound (SMILES): CC1Cc2c(OCc3ccc(C#N)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: TWUHVEQIFQPEPV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 546.09, ALogP 6.88, HBA 6, HBD 1, PSA 88.14, QED 0.26
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3nn[nH]n3)c3ccccc32)n1
InChIKey: PQGJCQZVHZMJFI-RDGATRHJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 500.52, ALogP 1.52, HBA 9, HBD 3, PSA 159.11, QED 0.34
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CC(=O)O)c3ccccc32)n1
InChIKey: JKNAAXSOIGHTLX-RDGATRHJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 476.49, ALogP 1.89, HBA 7, HBD 3, PSA 141.95, QED 0.47
Compound (SMILES): CCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1
InChIKey: FJHPXCQTPSEFDQ-NDKRRWIDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.66, ALogP 4.58, HBA 7, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(OC)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: UMVOCHGUCRDMRD-PPTMTGTBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 568.63, ALogP 4.02, HBA 8, HBD 2, PSA 123.11, QED 0.31
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(C(F)(F)F)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: FQXLGGFHDJJJJO-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 606.6, ALogP 5.03, HBA 7, HBD 2, PSA 113.88, QED 0.29
Compound (SMILES): COc1ccc(CCNCCOc2cc(F)cc3c2OCCC3O)cc1
InChIKey: CGLIIBDLSLHMID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.41, ALogP 2.86, HBA 5, HBD 2, PSA 59.95, QED 0.71
Compound (SMILES): COc1ccc(CCCCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: QEJMOIFWEGEFLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 415.55, ALogP 5.32, HBA 4, HBD 1, PSA 39.72, QED 0.48
Compound (SMILES): COc1ccc(CCCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: UBWLZYQXDRBUDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.52, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.54
Compound (SMILES): Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1
InChIKey: WGYHYVIRSOCLFV-CYBMUJFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.36, ALogP 1.72, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): C[C@@H]1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)[S+]1[O-]
InChIKey: AADUXTNZXBDKCQ-QZGPFWCRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 613.18, ALogP 7.69, HBA 5, HBD 1, PSA 87.41, QED 0.17
Compound (SMILES): COc1cccc(Cn2c(CC(C)(C)C(=O)O)c3c4c(c(OCc5ccc(-c6ccccc6)cn5)ccc42)CC(C)S3)c1
InChIKey: RBBJYTRZLITXEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 592.76, ALogP 8.03, HBA 6, HBD 1, PSA 73.58, QED 0.18
Compound (SMILES): CSc1ccc(C2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MUMRKEEXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C(=O)CN[C@](c2ccccc2)([C@H](Oc2ncccn2)C(=O)O)c2ccccc21
InChIKey: AJPNEAQSWFQACP-KNQAVFIVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.43, ALogP 1.82, HBA 6, HBD 2, PSA 104.65, QED 0.67
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: QWCJHSGMANYXCW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.37, ALogP 2.26, HBA 5, HBD 2, PSA 90.01, QED 0.72
Compound (SMILES): CCC(CC)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1
InChIKey: PHDOKWQXJBJJPU-QGZVFWFLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.47, ALogP 3.31, HBA 5, HBD 2, PSA 109.77, QED 0.46
Compound (SMILES): CCc1cc(CC)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIKey: TVTJICVMTXUAKS-BVAGGSTKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460.53, ALogP 2.94, HBA 6, HBD 2, PSA 104.65, QED 0.56
Compound (SMILES): Cc1ccccc1Oc1ccccc1S(=O)(=O)N[C@H](C=O)C(=O)O
InChIKey: CFVLDTBVXROFMY-GFCCVEGCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 349.36, ALogP 1.72, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccccc1)C(=O)O
InChIKey: YFCXHJCDCADSFC-GFCCVEGCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 335.34, ALogP 1.41, HBA 5, HBD 2, PSA 109.77, QED 0.58
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCCC(=O)O)c3ccccc32)n1
InChIKey: BYBPPGGQNVVISN-SQHAQQRYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.54, ALogP 2.67, HBA 7, HBD 3, PSA 141.95, QED 0.4
Compound (SMILES): COc1ccc(CCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: NTUCKYNKXAWPFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 359.4, ALogP 3.01, HBA 5, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1
InChIKey: ROKOFZNQCIIJMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram seminal vesicle
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 293.35, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O
InChIKey: JSWZEAMFRNKZNL-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 2.41, HBA 3, HBD 1, PSA 53.92, QED 0.79
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: IKSMFLPUCVAYHQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 672.77, ALogP 7.28, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: RIOADUKADKEGOS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 648.68, ALogP 6.46, HBA 8, HBD 1, PSA 112.29, QED 0.21
Compound (SMILES): CC1(C)Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: LUEKPNDPXYTKPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 611.21, ALogP 9.06, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): CCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: CMXQSRSGZPVTSH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 611.21, ALogP 9.06, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-NVMNQCDNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse wild type C1b domain of PKCdelta expressed in Escherichia coli
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: AEPYFWHKXWJXGU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 734.71, ALogP 7.43, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: NTNFBPMJUNSHFU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 729.2, ALogP 7.97, HBA 7, HBD 1, PSA 103.06, QED 0.13
Compound (SMILES): COc1cnc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)nc1
InChIKey: WHEOLVDPGZPPSM-OFNKIYASSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 434.45, ALogP 1.83, HBA 7, HBD 2, PSA 113.88, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)no1
InChIKey: ANWRKPQVLGBTCG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.41, ALogP 5.41, HBA 4, HBD 2, PSA 76.39, QED 0.66
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc(O)cc3)cc(F)cc21
InChIKey: PANSEUSOFQCKJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 373.42, ALogP 3.49, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)c(Br)c1OC
InChIKey: YYSJYFVNZQEQDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 415.33, ALogP 4.69, HBA 3, HBD 2, PSA 46.28, QED 0.65
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)c(Cl)c1OC
InChIKey: NJLHHCITDFZZSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-HT 2C receptor in rat stomach fundus
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 370.88, ALogP 4.58, HBA 3, HBD 2, PSA 46.28, QED 0.71
Compound (SMILES): O=C(O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: KZEKZKWYENEHMN-JYFHCDHNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 499.57, ALogP 1.74, HBA 5, HBD 4, PSA 127.42, QED 0.33
Compound (SMILES): COc1cccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)c1
InChIKey: DAEZIAWTFXOUTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.45, ALogP 3.79, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): CCOc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: SACUASDNQZLHAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 401.48, ALogP 4.18, HBA 5, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4cc(CC)ccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: KHWXAAJKLFETOS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 762.76, ALogP 8.21, HBA 8, HBD 2, PSA 132.16, QED 0.11
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: VDUGRCGZQUBARG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 692.62, ALogP 6.48, HBA 8, HBD 2, PSA 132.16, QED 0.16
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1
InChIKey: AUSMSARLDRBCDW-FJQKOURKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 617.12, ALogP 6.14, HBA 6, HBD 2, PSA 104.65, QED 0.22
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1
InChIKey: XIKMSNPORKHQQQ-FJQKOURKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 618.66, ALogP 5.77, HBA 6, HBD 2, PSA 104.65, QED 0.23
Compound (SMILES): CCCCOc1ccc(CC(=O)NO)cc1
InChIKey: MXJWRABVEGLYDG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 223.27, ALogP 1.91, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: AFYKQUVNHCGGNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): Cc1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1
InChIKey: VXGHRVSJKOHFFH-CYBMUJFWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards caspase-1 was determined
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.36, ALogP 1.72, HBA 5, HBD 2, PSA 109.77, QED 0.58