lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIKey: VHAAOROZSHMZRJ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 594.68, ALogP 6.57, HBA 3, HBD 3, PSA 90.54, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(C)c3)C[C@H](c3ccccc3C)C[C@@H]2c2ccccc2)cc1
InChIKey: KWMFCLNQWWIXII-XEUSQTKLSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 574.73, ALogP 6.89, HBA 3, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): CCN1CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1
InChIKey: ZBHQKTUQDHTRCD-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 = 103.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 359.47, ALogP 1.58, HBA 6, HBD 1, PSA 62.51, QED 0.88
Compound (SMILES): C[C@H](CC(=O)O)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: KPFOBHNLNKVBBA-GDFMQKBZSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 560.16, ALogP 8.56, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: SVFVXLQUTFNIGW-FKKYHJNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 501.03, ALogP 5.28, HBA 5, HBD 1, PSA 54.82, QED 0.49
Compound (SMILES): Cn1cnc2c(NC3CCCCC3)ncnc21
InChIKey: YWCWGJZQICOVCA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 231.3, ALogP 2.11, HBA 5, HBD 1, PSA 55.63, QED 0.86
Compound (SMILES): CN1CCN(CCNC(=O)n2c(=O)[nH]c3ccccc32)CC1
InChIKey: HFFWBXWVOSTHSU-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 303.37, ALogP 0.13, HBA 5, HBD 2, PSA 73.37, QED 0.85
Compound (SMILES): CN1CCN(CCNC(=O)n2c(=O)n(C)c3ccccc32)CC1
InChIKey: CZHCUQQIVUYRAS-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 = 305.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.39, ALogP 0.15, HBA 6, HBD 1, PSA 62.51, QED 0.87
Compound (SMILES): O=C(NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)[C@@H](S)C1CCCCC1
InChIKey: XOWJUPUOFBJQIE-YLGOGADGSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.52, ALogP 2.34, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: JLKOGSSZSBFPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for glucocorticoid receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(OCc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KTXWLWWFYDYESF-MNKNVGQRSA-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(Oc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SSFSWVIFTITAGI-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 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(OCc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: RXOYYGMYKUAUNP-HYXRUMHWSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(C)cc(C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: BFFNEJBHCHAMGY-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.55, ALogP 7.07, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: VFGJGRZUOZEJBZ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.37, ALogP 4.01, HBA 5, HBD 1, PSA 73.59, QED 0.68
Compound (SMILES): CC(C)c1nc2[nH]c(N3CCC4(CC3)OCCO4)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: ZYBGJEKGOZDOOD-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 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.92, ALogP 4.17, HBA 7, HBD 2, PSA 88.19, QED 0.64
Compound (SMILES): CC(C)c1nc2[nH]c(N3CCC(=O)CC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: QJCGCTHKPLYOEC-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 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 384.87, ALogP 3.99, HBA 6, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): CC(C)(CC(=O)O)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: IAWANKIQXITHRV-ODMPMCBYSA-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 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 574.19, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): C[C@H](C(=O)O)[C@@H](C)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: LXIAQEGNVCWRGS-FDVVJICGSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 574.19, ALogP 8.8, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): CC(C)N1CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1
InChIKey: DOJDIVHKNPSSHL-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 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.5, ALogP 1.97, HBA 6, HBD 1, PSA 62.51, QED 0.87
Compound (SMILES): CCCN1CCN(CCNC(=O)n2c(=O)n(C(C)C)c3ccccc32)CC1
InChIKey: RQFULDDEIWCDOU-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 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.5, ALogP 1.97, HBA 6, HBD 1, PSA 62.51, QED 0.84
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCCN2CCN(C)CC2)c2ccccc21
InChIKey: KQHKXGVTZYASSA-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 359.47, ALogP 1.58, HBA 6, HBD 1, PSA 62.51, QED 0.82
Compound (SMILES): O=C(CS)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIKey: ZEJFWKUOJQFGPI-DTIOYNMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.37, ALogP 0.39, HBA 4, HBD 3, PSA 86.71, QED 0.7
Compound (SMILES): Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21
InChIKey: DBTWDYPKBBODMU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.7, ALogP 2.76, HBA 5, HBD 1, PSA 55.63, QED 0.72
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)CS)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: KIPPSYADPWYJBT-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1154.35
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(N)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZHZNTPWGKLIXJS-HYTINFHMSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1048.25
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(F)c3F)CC2)CC1
InChIKey: FBOJJARAXFVZLD-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.5, ALogP 3.64, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): N=C1N=C(N)N=C(N)C2N=CN(COCCO)C12.O=S(=O)(O)C(F)(F)F
InChIKey: NVJTYLWNIOZPSL-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Binding affinity against Guanine deaminase (guanase) from rabbit liver was determined
Measurement: Ki = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 253.27, ALogP -2.3, HBA 8, HBD 4, PSA 145.67, QED 0.42
Compound (SMILES): CC(Cc1ccc(Br)cc1)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: HMGDEYJMBGQTPV-ACIJABRLSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 597.55, ALogP 5.46, HBA 4, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)c2oc3cc(O)ccc3c2-c2ccccc2)c(C)c1
InChIKey: UOGCKWYPJHTUDX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 342.39, ALogP 5.65, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)c2oc3cc(O)ccc3c2-c2cccc3ccccc23)c(C)c1
InChIKey: XNLMUYPJEGSXOP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.45, ALogP 6.81, HBA 3, HBD 1, PSA 50.44, QED 0.34
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCN2CCN(C)CC2)c2ccccc21
InChIKey: PMIDTPNNHOMCAG-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 331.42, ALogP 1.15, HBA 6, HBD 1, PSA 62.51, QED 0.92
Compound (SMILES): O=C(c1cccc(OCCN2CCCCC2)c1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: VNAZBAMHSIJQKK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.59, ALogP 7.05, HBA 5, HBD 1, PSA 62.91, QED 0.25
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)ccc1-c1cnco1
InChIKey: NQAZUDBPNUTMBJ-RUDMXATFSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.79, ALogP 4.66, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(OCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UWZCXFMGRUEOHE-MNKNVGQRSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCc1ccccc1
InChIKey: MEIKLJCGASUABO-UHFFFAOYSA-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 = 20968 nM (pChEMBL 4.679999828338623)
Descriptors: MW 606.77, ALogP 7.12, HBA 2, HBD 4, PSA 86.02, QED 0.12
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIKey: AACJHFPFYOSUIH-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.51, ALogP 3.5, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(F)c3)CC2)CC1
InChIKey: UBLDIZUBBFFSMT-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.51, ALogP 3.5, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): COc1cc(NC(=O)/C=C/c2c[nH]c3ccccc23)ccc1-c1cnco1
InChIKey: XISGETDECSXLGW-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.39, ALogP 4.48, HBA 4, HBD 2, PSA 80.15, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1Cc2cccc3c2N1C(=O)C(NC(=O)C1(S)CCCC1)CC3
InChIKey: VJUCQNWYFINHQM-KZUDCZAMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.46, ALogP 1.7, HBA 4, HBD 3, PSA 86.71, QED 0.7
Compound (SMILES): O=C(NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)[C@H](S)Cc1ccccc1
InChIKey: JXCFHCFAYKJVSI-UQJFVLDMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.5, ALogP 2, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): C[C@@H](CC(=O)O)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: KPFOBHNLNKVBBA-CKPAVIPFSA-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 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 560.16, ALogP 8.56, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cc(F)ccc3F)CC2)CC1
InChIKey: JYGAJCKXKOAJLG-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 430.5, ALogP 3.64, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): CC(CN(C)C)OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: PXAAAZSWSOSGCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.54, ALogP 0.09, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): CN(C)CCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: BNVBGYDJTSISOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.51, ALogP -0.3, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): CCCCCc1c(C(=O)c2ccccc2Cl)oc2cc(O)ccc12
InChIKey: OLPIPFIBUAVQKM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.82, ALogP 5.76, HBA 3, HBD 1, PSA 50.44, QED 0.46
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QWOWPFGONZKUAH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.52, ALogP 3.36, HBA 5, HBD 1, PSA 45.17, QED 0.86
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)cc3F)CC2)CC1
InChIKey: ZRQBXDZAXYTVDU-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.5, ALogP 3.64, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)c(F)c3)CC2)CC1
InChIKey: KSXCBOYTIWZAAG-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.5, ALogP 3.64, HBA 5, HBD 1, PSA 45.17, QED 0.8
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([N+](=O)[O-])cc1
InChIKey: GMAIGIQFMVFLBZ-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 544.65, ALogP 5.29, HBA 5, HBD 3, PSA 126.36, QED 0.25
Compound (SMILES): COc1cc(NC(=O)c2cc(C)c(C)o2)ccc1-c1cnco1
InChIKey: ASFKGJZCLKKUJO-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.33, ALogP 3.81, HBA 5, HBD 1, PSA 77.5, QED 0.79
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cc(F)cc(F)c3)CC2)CC1
InChIKey: IKWOVHHKALJFJY-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.5, ALogP 3.64, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: PSEMLNXVXIEHDJ-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 379.89, ALogP 1.84, HBA 6, HBD 1, PSA 62.51, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: LLNRGZBDXFVPFY-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.56, ALogP 1.97, HBA 5, HBD 4, PSA 121.52, QED 0.4
Compound (SMILES): CC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: OVUOALQNCABCNU-GOTSBHOMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.54, ALogP 4.03, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XQYBZYKKCLCWEN-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.18, ALogP -0.12, HBA 8, HBD 3, PSA 115.65, QED 0.61
Compound (SMILES): CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: ZYXJGWBYPOHODT-KWCHKHDGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 641.92, ALogP 3.56, HBA 9, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: NYGTUPVXRQEYFU-GSYGMJNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 609.86, ALogP 3.01, HBA 8, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: JSBWGXQXCRYYTG-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: KTYJLJQTVQUQCU-UKTHLTGXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.41, ALogP -0.88, HBA 8, HBD 2, PSA 161.78, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)COCc1ccccc1
InChIKey: IZYFXHSVFKJFOS-VMPREFPWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 530.67, ALogP 5.23, HBA 5, HBD 2, PSA 93.73, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIKey: NOOJLZTTWSNHOX-UWVGGRQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 284.36, ALogP -1.13, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)Nc1ccc(F)cc1
InChIKey: YCJAUYCAQIPCQG-HNNXBMFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.32, ALogP 3.2, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCN1CCN(CCNC(=O)n2c(=O)n(CC)c3ccccc32)CC1
InChIKey: IQSOHLHKGXVDTJ-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 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 345.45, ALogP 1.02, HBA 6, HBD 1, PSA 62.51, QED 0.88
Compound (SMILES): CN(Cc1ccccc1[N+](=O)[O-])C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: VTPYFOKNUIGDKC-INIZCTEOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 353.38, ALogP 2.99, HBA 4, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(CN)cc1)C(C)CC)C(=O)CO
InChIKey: JJYZCBORPVSLNL-WGAGKFISSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.51, ALogP 1.53, HBA 5, HBD 4, PSA 121.52, QED 0.43
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)N(Cc1ccccc1)C1CC1
InChIKey: CJDUZWWQKKNONW-IBGZPJMESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 334.42, ALogP 3.61, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCN(Cc1ccccc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: ADIJSHUUUQUPJV-SFHVURJKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 322.41, ALogP 3.47, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: SWDBTDNRUQLZFB-BUQVANKGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.54, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CCC(C)[C@H](NC(=O)c1cccc(C(N)=O)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: JYBPZVHLFOMEHP-OIGSQQCRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.54, ALogP 1.61, HBA 5, HBD 4, PSA 138.59, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)N2C(=O)C[C@@H]2Cc2ccccc2)cc1
InChIKey: STLVHHVUCNUUJI-HNNXBMFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 310.35, ALogP 3.07, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCCCn1c(=O)[nH]c2c(cnn2-c2ccccc2)c1=N
InChIKey: STXCZKNDGNRDHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory concentration against R[3H]-N6-PIA binding to adenosine A1 receptor in rat whole brain membrane
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 283.33, ALogP 1.79, HBA 5, HBD 2, PSA 79.46, QED 0.77
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)N(Cc1ccccc1)OCc1ccccc1
InChIKey: SQHAXPYIFQIFIM-QHCPKHFHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.48, ALogP 4.58, HBA 3, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc2nc(-c3ccccc3F)cc(O)c2c1
InChIKey: HFYWWZLHVWHEML-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibitory concentration required against tubulin polymerization determined using tubulin assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 297.29, ALogP 3.37, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccccc4)CC3)nnc2n1
InChIKey: IDGWYMMARYUEBB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.42, ALogP 0.3, HBA 9, HBD 2, PSA 122.97, QED 0.68
Compound (SMILES): NC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QATUTGXCWAHTTP-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 410.6, ALogP 0.27, HBA 7, HBD 3, PSA 106.42, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: NSMPQBHBHUCQCZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 440.5, ALogP 7.86, HBA 3, HBD 1, PSA 50.44, QED 0.28
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccs2)ccc1-c1cnco1
InChIKey: XTODCJWTFXNKQI-FNORWQNLSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.38, ALogP 4.06, HBA 5, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): Clc1ccc(Nc2nc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: WDJQOCMHRCDUPP-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 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 340.81, ALogP 3.86, HBA 5, HBD 1, PSA 50.28, QED 0.78
Compound (SMILES): CON(Cc1ccccc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: WEHARUHYETZHHA-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.38, ALogP 3.01, HBA 3, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: DSBWNMLMARXYRS-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.38, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C(N)=O)c1)C(C)CC)C(=O)CO
InChIKey: HIIHCLZTHBBBAH-DLJHKNHVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.5, ALogP 1.17, HBA 5, HBD 4, PSA 138.59, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc2c(O)cc(-c3ccccc3)nc12
InChIKey: QKWIYUWGRZVUIJ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibitory concentration required against tubulin polymerization determined using tubulin assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 279.3, ALogP 3.23, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2c(cnn2-c2ccccc2)c1=N
InChIKey: CDOLHVYLQDYXCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory concentration against R[3H]-N6-PIA binding to adenosine A1 receptor in rat whole brain membrane
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 269.31, ALogP 1.4, HBA 5, HBD 2, PSA 79.46, QED 0.75
Compound (SMILES): CCn1c(=O)[nH]c2c(cnn2-c2ccccc2)c1=N
InChIKey: JRDKDMFWBIQTRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory concentration against R[3H]-N6-PIA binding to adenosine A1 receptor in rat whole brain membrane
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 1.01, HBA 5, HBD 2, PSA 79.46, QED 0.72
Compound (SMILES): COC(=O)Cc1cccc2c(O)cc(-c3ccccc3F)nc12
InChIKey: HOYCFBIPTWTAHB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibitory concentration required against tubulin polymerization determined using tubulin assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 311.31, ALogP 3.46, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NCc2cccc3ccccc23)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: ZONWJXVPELVURD-BMGQWBBKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2322.66
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCC3CC3)cc2n1
InChIKey: HWOQSAIEJDCARY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.6, ALogP 6.23, HBA 6, HBD 0, PSA 62.7, QED 0.31
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: ZXCLCEUUOMEPJU-XPZFQKCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required against HIV-1 protease
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 571.81, ALogP 4.06, HBA 7, HBD 4, PSA 101.9, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ZJCRACQKNWUFFC-UCWKTGAJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required against HIV-1 protease
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 535.73, ALogP 4.68, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SJSSSYBVJSMWNW-UOJUTNHLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required against HIV-1 protease
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 571.81, ALogP 4.55, HBA 7, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): NC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MLVNXWHOOCTPRF-KCGFPETGSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 265.27, ALogP -1.41, HBA 8, HBD 4, PSA 132.44, QED 0.52
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(COc3cccc(C4(O)CC5COC(C4)O5)n3)cc2c1
InChIKey: PMSCUEMREYJDHK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectrophotometric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.48, ALogP 4.67, HBA 7, HBD 1, PSA 97.74, QED 0.47
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3s2)ccc1-c1cnco1
InChIKey: JRZRHOQGYNJOPX-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.4, ALogP 4.82, HBA 5, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](O)C(=O)NO
InChIKey: DYYRCQAVWNBEBP-MNOVXSKESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.35, ALogP 0.53, HBA 4, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](CN(C)S(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NO
InChIKey: OHZMUNMVWGUMMY-PKTZIBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.71, ALogP 3.32, HBA 6, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): O=C(O)Cc1cccc2c(O)cc(-c3ccccc3F)nc12
InChIKey: ZVNFWRUEDUKVTM-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibitory concentration required against tubulin polymerization determined using tubulin assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.29, ALogP 3.37, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): COC(=O)Cc1cccc2c(O)cc(-c3ccccc3)nc12
InChIKey: DGOMBTOVSZQRNH-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibitory concentration required against tubulin polymerization determined using tubulin assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 293.32, ALogP 3.32, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): O=C(O)Cc1ccc2c(O)cc(-c3ccccc3F)nc2c1
InChIKey: IBORBNFAUYZBNR-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibitory concentration required against tubulin polymerization determined using tubulin assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.29, ALogP 3.37, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): O=C(O)Cc1cccc2nc(-c3ccccc3F)cc(O)c12
InChIKey: CNPRJWCGXIBRHH-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibitory concentration required against tubulin polymerization determined using tubulin assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.29, ALogP 3.37, HBA 3, HBD 2, PSA 70.42, QED 0.78
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(O)cc2n1
InChIKey: BIMKWTXBXDRUEQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.51, ALogP 5.15, HBA 6, HBD 1, PSA 73.7, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: AGCAPSGDIHDIET-YDKWPUBTSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 2370.75
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccnc2)ccc1-c1cnco1
InChIKey: SMCKTKDOFIUQAU-QPJJXVBHSA-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 321.34, ALogP 3.4, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OCCO)c(OCCO)cc2n1
InChIKey: DGJDWDMMBWQWCH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.59, ALogP 4.18, HBA 8, HBD 2, PSA 103.16, QED 0.34
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)Nc1ccccc1
InChIKey: YEBHXKQVWFOPMF-HNNXBMFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 280.33, ALogP 3.06, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](CN(C)S(C)(=O)=O)C(=O)NO
InChIKey: OVICMAJBKGLSNC-KGLIPLIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.51, ALogP 0.67, HBA 5, HBD 2, PSA 107.02, QED 0.48
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2ccc(OCCO)cc2n1
InChIKey: HJNIZRXKOPEASX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.54, ALogP 4.81, HBA 6, HBD 1, PSA 73.7, QED 0.47
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(NCCCO)nc2cc1OCCO
InChIKey: FQHZXMKFQOKAPD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.6, ALogP 4.05, HBA 9, HBD 3, PSA 115.19, QED 0.26
Compound (SMILES): CCCCc1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIKey: KZBOJCCPPXNSRU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 445.57, ALogP 3.34, HBA 5, HBD 2, PSA 77.13, QED 0.46
Compound (SMILES): CCC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIKey: KLNIHTYXOOSMBC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.57, ALogP 3.51, HBA 5, HBD 2, PSA 77.13, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)O
InChIKey: GCTDVJHSYNCJRN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.52, ALogP 4.63, HBA 3, HBD 2, PSA 83.47, QED 0.28
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: XPOHMRPODUVLPC-GQSOHLTDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.73, ALogP 4.2, HBA 5, HBD 4, PSA 101.9, QED 0.41
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: UOYZVCHWBOUTTL-JBGOKIPCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required against HIV-1 protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.74, ALogP 3.51, HBA 6, HBD 4, PSA 101.9, QED 0.41
Compound (SMILES): CCCCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: BONRFJGOADUQPC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.62, ALogP 5.6, HBA 7, HBD 1, PSA 82.93, QED 0.31
Compound (SMILES): CO[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: MPJKKWKZCQFDKW-HOTGVXAUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.37, ALogP 1.76, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): CCOCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BYVCMSDJMRGLSL-ZEQRLZLVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468.59, ALogP 4.05, HBA 5, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): CC(C)C[C@@H](C(=O)N(C)C)[C@H](CN(C)S(C)(=O)=O)C(=O)NO
InChIKey: CVJMAXDBGIRLPL-MNOVXSKESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.44, ALogP -0.25, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCn2cnc3c4ccccc4nc-3c2O)CC1
InChIKey: LJYQENYAAXKGDW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 403.49, ALogP 3.07, HBA 7, HBD 1, PSA 66.65, QED 0.55
Compound (SMILES): CCc1nc2c3ccccc3nc-2c(O)n1CCCN1CCN(c2ccccc2OC)CC1
InChIKey: PFAQKUQPCOULOJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 445.57, ALogP 4.03, HBA 7, HBD 1, PSA 66.65, QED 0.46