lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)cc1
InChIKey: HBSCTWOGVRBGQM-TUMTZTIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 556.71, ALogP 5.56, HBA 4, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): COc1ccccc1N(C(=O)C(C)OC)C1CCN(CCc2ccccc2)CC1C
InChIKey: DGHGOWMPBMIXER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.56, ALogP 4.02, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccn3c2)ccc1-c1cnco1
InChIKey: SDAUDLDZTFWHSW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.35, ALogP 3.86, HBA 5, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-WVWGGHRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against the muscarinic M1 (cortex) subtype was evaluated using [3H]pirenzepine
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1-c1cnco1
InChIKey: WUDHCUDSHGWPSB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.32, ALogP 3.33, HBA 6, HBD 1, PSA 82.82, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2cccn2C)ccc1-c1cnco1
InChIKey: IIMIZSAAEGBAAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.31, ALogP 2.94, HBA 5, HBD 1, PSA 69.29, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)s2)ccc1-c1cnco1
InChIKey: UWXLIUQSJUSEHC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.37, ALogP 3.97, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CC1CN(CCc2ccccc2)CCC1N(C(=O)c1ccco1)c1ccccc1
InChIKey: FXCXOYFIDLBWSR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 388.51, ALogP 4.88, HBA 3, HBD 0, PSA 36.69, QED 0.6
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(C)cc2)ccc1-c1cnco1
InChIKey: SHPFUUGMPSTRPP-JXMROGBWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.38, ALogP 4.31, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): OCCOc1cccc(-c2cc3ccccc3nc2O)c1
InChIKey: CAPTUZLISRNFKN-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin dependent protein kinase (Pfmrk)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 2.98, HBA 4, HBD 2, PSA 62.58, QED 0.77
Compound (SMILES): O=C(O)[C@@H]1Cc2cccc3c2N1C(=O)C(NC(=O)C1(S)Cc2ccccc2C1)CC3
InChIKey: HGYGLTSWQBVWFB-ZVAWYAOSSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.51, ALogP 1.93, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(Cl)cc1
InChIKey: LOVRHTDKMNEUSB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.72, ALogP 3.1, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=c1c2cccnc2sn1-c1ccccc1
InChIKey: LUMATLSEPMKELP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 228.28, ALogP 2.45, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCc1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: NCEFJTQSAORBEV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition constant for displacement of [3H]NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.83, ALogP 3.1, HBA 6, HBD 2, PSA 78.96, QED 0.75
Compound (SMILES): CC(S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(C)C(=O)O
InChIKey: LXIAQEGNVCWRGS-APGOYIJHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 574.19, ALogP 8.8, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc(F)c2)C1
InChIKey: RUXGBVNMEPICAJ-MLKSZZLFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 544.67, ALogP 5.69, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): CC(C(=O)N(CCCN(C)C)c1ccccc1SCc1ccccc1)c1ccccc1
InChIKey: LRBXQMBOKUQMSL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.63, ALogP 6.07, HBA 3, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2o1)c1ccccc1SCc1ccccc1
InChIKey: IZJJIKAFENNESQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.6, ALogP 6.32, HBA 4, HBD 0, PSA 36.69, QED 0.28
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1SCc1ccccc1
InChIKey: JMYQNJICYNDYAT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.67, ALogP 6.79, HBA 4, HBD 0, PSA 23.55, QED 0.26
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: JBFVCXODUHNOEN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 by displacement of [3H]-SCH- radioligand in rat striatal membranes
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 344.86, ALogP 4.3, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)c(C)c2)ccc1-c1cnco1
InChIKey: FDZABAFECIOOBS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 322.36, ALogP 4.22, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): O=C(CCCCCCC(=O)c1cccs1)NO
InChIKey: WTWKELDRHDSOQI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 255.34, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): COc1cc(NC(=O)c2ccc3[nH]ccc3c2)ccc1-c1cnco1
InChIKey: PONKJSHRDDLWKP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.35, ALogP 4.08, HBA 4, HBD 2, PSA 80.15, QED 0.59
Compound (SMILES): COC(C)C(=O)N(c1ccccc1Cl)C1CCN(CCc2ccccc2)CC1C
InChIKey: GXUBZESBVOAOLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 414.98, ALogP 4.66, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): COC(C)C(=O)N(c1ccccc1F)C1CCN(CCc2cccs2)CC1C
InChIKey: JIKKIUARYBEXPE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 404.55, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)Nc3ccccc3Cl)C2=O)c1
InChIKey: GQFWYWXTSTVXPK-OODHRNECSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 595.14, ALogP 7.23, HBA 3, HBD 3, PSA 90.54, QED 0.21
Compound (SMILES): CN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1SCc1ccccc1
InChIKey: ZUAPVLUALHYVIF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.11, ALogP 7.45, HBA 4, HBD 0, PSA 23.55, QED 0.23
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccc(C)c2)ccc1-c1cnco1
InChIKey: JRZRCBFCJMVSEC-RMKNXTFCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 334.38, ALogP 4.31, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC(C)NC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2c1
InChIKey: ARCOMIDVSXCMLF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition constant for displacement of [3H]NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)
Measurement: Ki = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 425.92, ALogP 4, HBA 6, HBD 2, PSA 79.38, QED 0.64
Compound (SMILES): COC1(OC)CCN(c2nc(Nc3ccc(Cl)cc3)c3[nH]c(C(C)C)nc3n2)CC1
InChIKey: GTAYPQFTZHINJA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]NKA from the cloned human Tachykinin receptor 2 which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.94, ALogP 4.46, HBA 7, HBD 2, PSA 88.19, QED 0.56
Compound (SMILES): CC(C)c1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: AKSUWOQEYUZANW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition constant for displacement of [3H]NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.86, ALogP 3.66, HBA 6, HBD 2, PSA 78.96, QED 0.73
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
InChIKey: UTLVNNNRCCRBDZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for glucocorticoid receptor
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.38, ALogP 7.76, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): CN1CCN(CCNC(=O)n2c(=O)n(CCc3ccccc3)c3ccccc32)CC1
InChIKey: RBHBRQHTBMRJHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.52, ALogP 1.85, HBA 6, HBD 1, PSA 62.51, QED 0.68
Compound (SMILES): C=CCn1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21
InChIKey: RPAYLRHXLKUSOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 0.79, HBA 6, HBD 1, PSA 62.51, QED 0.82
Compound (SMILES): COc1ccccc1CN1CCN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)CC1
InChIKey: SAFZHUKGOCYHPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3F)CC2)CC1
InChIKey: YGGWQVBXUFRMBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.51, ALogP 3.5, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): COc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ADVCMQZATPXDMZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIKey: XZZLYYYXSWYYKL-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1NC(=O)c1ccccc1
InChIKey: BWGIJUFDYRJXNY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.6, ALogP 5.75, HBA 4, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccccc2C)ccc1-c1cnco1
InChIKey: TUEWJFBEXQVISD-JXMROGBWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 334.38, ALogP 4.31, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2C[C@H](c3ccccc3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: NAYWENBSENWRRT-RZDMPUFOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 526.68, ALogP 5.55, HBA 3, HBD 3, PSA 90.54, QED 0.39
Compound (SMILES): COc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc(C)c2)C1
InChIKey: PKNBIEKWQLWZNJ-HNPKZYAISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 556.71, ALogP 5.56, HBA 4, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): CC[C@H](CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: JWKVEANOOVQCBU-NIKQFTQASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 574.19, ALogP 8.8, HBA 4, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): CCOc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: GBKUWJAZZOWJFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 438.57, ALogP 3.76, HBA 6, HBD 1, PSA 54.4, QED 0.74
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(Cl)c3)CC2)CC1
InChIKey: WNSHNKGYGXWUEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.96, ALogP 4.02, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(Br)c3)CC2)CC1
InChIKey: RRUGXGDGGHHIOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 473.41, ALogP 4.13, HBA 5, HBD 1, PSA 45.17, QED 0.72
Compound (SMILES): COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: OSVMSQACZRYAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(F)cc(F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: WDWACRBIIZCRGV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression activity in HEP G2 cells expressing glucocorticoid receptor compared to Dexamethasone
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.47, ALogP 6.73, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1F
InChIKey: NUGTZYKAERTPBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.53, ALogP 3.51, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-KUUIDPPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: OWWCIKSGGKYNHT-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 430.3, ALogP 1.52, HBA 4, HBD 5, PSA 167.02, QED 0.4
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)NCCc1ccccc1
InChIKey: NVQYETKLHIBPLH-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 308.38, ALogP 2.78, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): N#Cc1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)no1
InChIKey: JMJJLRQHUQIIAJ-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 422.44, ALogP 2.52, HBA 7, HBD 0, PSA 116.74, QED 0.68
Compound (SMILES): O=C(CCCCCCC(O)c1ccc2ccccc2c1)NO
InChIKey: JWCSCYWHCCHTEF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 301.39, ALogP 3.72, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3Cl)CC2)CC1
InChIKey: ZFBNYTWVJDQKTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 428.96, ALogP 4.02, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3I)CC2)CC1
InChIKey: ZSNZIJNDMPDMMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 520.41, ALogP 3.97, HBA 5, HBD 1, PSA 45.17, QED 0.62
Compound (SMILES): CN(C)CCCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1SCc1ccccc1
InChIKey: ZUZMNLOLVUZTAD-LOSJGSFVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.64, ALogP 6.07, HBA 3, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2cc(F)c(N)cc21
InChIKey: PTNZPCZNDRLIPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.45, ALogP 0.91, HBA 7, HBD 2, PSA 88.53, QED 0.77
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): O=C(O)CN(CCc1ccccc1)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: WFRCVVPACDUWGD-BUDLEJPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 543.66, ALogP 4.79, HBA 4, HBD 3, PSA 111.73, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COc1ccc(-n2sc3ncccc3c2=O)cc1
InChIKey: AZVIMHSUSDTTCB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 258.3, ALogP 2.46, HBA 5, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1C
InChIKey: KFFVAOMYIKQBDN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 384.5, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): COCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C
InChIKey: BPQBOYKVKMDZQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 366.5, ALogP 3.62, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3[nH]2)ccc1-c1cnco1
InChIKey: QDJAJXUIQLIIKU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.35, ALogP 4.08, HBA 4, HBD 2, PSA 80.15, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3n2C)ccc1-c1cnco1
InChIKey: XSTWWIWQCLWSIH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.37, ALogP 4.09, HBA 5, HBD 1, PSA 69.29, QED 0.6
Compound (SMILES): C=CC[N+]1(C)CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1.[I-]
InChIKey: RJGKOJPGJXELPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 386.52, ALogP 1.89, HBA 5, HBD 1, PSA 59.27, QED 0.61
Compound (SMILES): COc1ccc(F)c(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: VQCLRBBNBBREIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 442.53, ALogP 3.51, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
InChIKey: PZGBWVRLVNGXMZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.61, ALogP 7.15, HBA 5, HBD 1, PSA 39.72, QED 0.41
Compound (SMILES): COc1ccccc1N(C(=O)C(C)OC)C1CCN(CCc2cccs2)CC1C
InChIKey: MMLFNTYVDTXUQB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 416.59, ALogP 4.08, HBA 5, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: HJVLGDNJKAKKCT-DYTRJAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.55, ALogP 5.98, HBA 4, HBD 2, PSA 80.56, QED 0.22
Compound (SMILES): CC(C)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: VWOQXPBXOWHZCH-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=C(CCCCCCCc1ccc2ccccc2c1)NO
InChIKey: KWFDCRKEDDNSLQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 285.39, ALogP 4.23, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C(CCCCC/C=C/c1ccc2ccccc2c1)NO
InChIKey: PGGPUSMJSOKMEA-XBXARRHUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 283.37, ALogP 4.31, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): Cc1cccc2c1n(C(C)C)c(=O)n2C(=O)NCCN1CCN(C)CC1
InChIKey: FGOPZMFONBCRCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 216.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 359.47, ALogP 1.5, HBA 6, HBD 1, PSA 62.51, QED 0.9
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2cc(F)c([N+](=O)[O-])cc21
InChIKey: UFGQJNDBSONBNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.43, ALogP 1.24, HBA 8, HBD 1, PSA 105.65, QED 0.59
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCC(=O)O)CCc1ccccc1
InChIKey: MUNNAUUHDXISAJ-SFTFUCLMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 571.72, ALogP 5.57, HBA 4, HBD 3, PSA 111.73, QED 0.28
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCc1ccccc1
InChIKey: SKGADOFSECCZFC-UOZOJKDQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 485.63, ALogP 5.34, HBA 3, HBD 3, PSA 83.22, QED 0.42
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-VQCFNYAOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccccc1
InChIKey: NPRPLCPSBYIKNR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 22960 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.3, ALogP 2.51, HBA 4, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1 of rat brain membranes (DAMGO quenching mu receptor)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COCC(=O)N(c1ccccc1F)C1CCN(CCn2cnnn2)CC1C
InChIKey: VYRQMUYVWIZLSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.44, ALogP 1.2, HBA 7, HBD 0, PSA 76.38, QED 0.72
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cnco1
InChIKey: KSCXQUAJOFCGJR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 334.33, ALogP 4.35, HBA 5, HBD 1, PSA 77.5, QED 0.6
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: IZIFZVHACKDILP-UKZPENQXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 568.55, ALogP 6.69, HBA 3, HBD 3, PSA 83.22, QED 0.28
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Br)cc1
InChIKey: PWEFAKIGTKFZQK-YKGOIENJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 578.55, ALogP 6.14, HBA 3, HBD 3, PSA 83.22, QED 0.3
Compound (SMILES): COc1cc(NC(=O)c2c[nH]c3ccccc23)ccc1-c1cnco1
InChIKey: SUJBVLRRRJSUJQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 333.35, ALogP 4.08, HBA 4, HBD 2, PSA 80.15, QED 0.59
Compound (SMILES): O=C(CCCCCCCC(=O)c1ccccc1)NO
InChIKey: ZCJNQRRQDXSGEO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 263.34, ALogP 3.11, HBA 3, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CC[N+](C)(C)CC2)c2ccccc21.[I-]
InChIKey: PUDKJJGBUFCQCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.48, ALogP 1.33, HBA 5, HBD 1, PSA 59.27, QED 0.84
Compound (SMILES): CCCC[N+]1(C)CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1.[I-]
InChIKey: JLEPKLKMFMYJNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.56, ALogP 2.5, HBA 5, HBD 1, PSA 59.27, QED 0.72
Compound (SMILES): CN(C)CCOCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: AVCFYGNSQWJCRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.56, ALogP -0.28, HBA 11, HBD 2, PSA 170.88, QED 0.32
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)C1C5
InChIKey: KALDRDBYYDIPIB-PUJRXAIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 2, PSA 70, QED 0.58
Compound (SMILES): CN1CCN(CCNC(=O)n2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: CAAUXNQASKNABQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 343.43, ALogP 0.94, HBA 6, HBD 1, PSA 62.51, QED 0.9
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21
InChIKey: QVSGADMNEWLGPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Tested for 5-hydroxytryptamine 4 receptor antagonist activity
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.45, ALogP 1.19, HBA 6, HBD 1, PSA 62.51, QED 0.9
Compound (SMILES): CNCCCN(C(=O)c1cc2ccccc2s1)c1ccccc1SCc1ccccc1
InChIKey: ADUPCOZSFKRFSY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 6.45, HBA 4, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc([N+](=O)[O-])cc1
InChIKey: FNOXOZZGUYTTPU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 273.27, ALogP 2.36, HBA 6, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)O)cc2)s1
InChIKey: PSXHCIPOZRAYGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.39, ALogP -0.32, HBA 8, HBD 3, PSA 169.41, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: LOECSGIPISXOPO-HMMYKYKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.61, ALogP -0.51, HBA 9, HBD 2, PSA 156.82, QED 0.49
Compound (SMILES): C[C@@H]1CCC[C@@H](/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]3C(=O)O[C@H](C)[C@@H]23)N1C
InChIKey: FMPNFDSPHNUFOS-BWFBZZGWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against the muscarinic M1 (cortex) subtype was evaluated using [3H]pirenzepine
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@@H]3CCC[C@@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-YKCJDCANSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against the muscarinic M1 (cortex) subtype was evaluated using [3H]pirenzepine
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c(C(=O)OC)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: QTQNAGKDLXUWBT-BRJZXISYSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1091.27
Compound (SMILES): C=Cc1cc(C[C@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)CCCCCCCCC(C)CC(C)CC)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)CCN3C(=O)[C@H]([C@@H](O)CC(N)=O)NC2=O)ccc1O
InChIKey: DEPDABZUMGIRQV-ZWCVPZMSSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1059.27
Compound (SMILES): CN(C)CCN(C(=O)c1cc2ccccc2s1)c1ccccc1SCc1ccccc1
InChIKey: QMEMHVHMFKSLBE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 6.4, HBA 4, HBD 0, PSA 23.55, QED 0.29
Compound (SMILES): CCCCc1ccccc1N(CCCN(C)C)C(=O)c1cc2ccccc2s1
InChIKey: HAONPFQPSCVCQO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.58, ALogP 5.84, HBA 3, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): COc1ccccc1C1(O)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: ICRFQHIHBABBNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.53, ALogP 3.64, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Cl)c(Cl)c1
InChIKey: CFAMCNLQPGYLTL-YNQNXRLRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 568.55, ALogP 6.69, HBA 3, HBD 3, PSA 83.22, QED 0.28
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc(Cl)cc1
InChIKey: DPTKJTLNHCGWTH-YKGOIENJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 534.1, ALogP 6.03, HBA 3, HBD 3, PSA 83.22, QED 0.33
Compound (SMILES): CCc1cc(C[C@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)CCCCCCCCC(C)CC(C)CC)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)CCN3C(=O)[C@H]([C@@H](O)CC(N)=O)NC2=O)ccc1O
InChIKey: UXTGMPVOSUHGCT-ZWCVPZMSSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1061.28
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)c(NC(=O)CCN)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JJROYJWMNBLAMS-QLHUPYNXSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1151.32
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)c(NC(=O)CN)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JEFYZWMIOKCYDC-JUAGRKTBSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1137.3