lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccc5ccccc5c4)CC3)nnc2n1
InChIKey: SATYBAVYGUXQNB-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 401.48, ALogP 1.45, HBA 9, HBD 2, PSA 122.97, QED 0.52
Compound (SMILES): O=C(c1ccc(OC(F)F)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: VXWTYXLRZQASCX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.41, ALogP 6.79, HBA 4, HBD 1, PSA 59.67, QED 0.31
Compound (SMILES): O=C(c1ccccc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: INPREZIKKOLEHM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.4, ALogP 6.19, HBA 3, HBD 1, PSA 50.44, QED 0.39
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=[N+]=[N-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DISWHMWIYQNITF-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1074.24
Compound (SMILES): C=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: BKIZYAMEYWKGHJ-BQCXFGOMSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1073.3
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=C/C(=O)OC)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BODPDTBRVDGLKM-BSWWKCPPSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1117.31
Compound (SMILES): CCCN(CC)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: GBDMPVCOGLRHJI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 56.73, QED 0.81
Compound (SMILES): CCC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: ASOZEEQINAQAHV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 275.35, ALogP 2.06, HBA 5, HBD 2, PSA 62.72, QED 0.78
Compound (SMILES): CCOC(=O)c1ccccc1NCC1=NCCN1
InChIKey: DQJYNCPVANWHMM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 247.3, ALogP 1.28, HBA 5, HBD 2, PSA 62.72, QED 0.77
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)c1c-2ccc2c1C(C)=CC(C)(C)N2
InChIKey: DTJXOGQFYUMFJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for glucocorticoid receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): CCn1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21
InChIKey: RARPXJOWWOXKNP-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 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 331.42, ALogP 0.63, HBA 6, HBD 1, PSA 62.51, QED 0.89
Compound (SMILES): CN1CCN(CCNC(=O)n2c(=O)n(Cc3ccccc3)c3ccccc32)CC1
InChIKey: XJJXSLYYKVJVDQ-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 393.49, ALogP 1.66, HBA 6, HBD 1, PSA 62.51, QED 0.72
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1
InChIKey: WDZDIEKLAXEABE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.45, ALogP 3.52, HBA 3, HBD 3, PSA 57.28, QED 0.59
Compound (SMILES): CCCCOC(=O)c1ccccc1NCC1=NCCN1
InChIKey: PGTTUJMHQDYCRX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 275.35, ALogP 2.06, HBA 5, HBD 2, PSA 62.72, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: OZXBSTCCARQDBM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 261.32, ALogP 1.67, HBA 5, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)O
InChIKey: UIISAWYHPZCXHX-VKXCFGGISA-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 611.57, ALogP 6.55, HBA 4, HBD 2, PSA 99.7, QED 0.2
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1
InChIKey: ORLBSUXVKNWEPA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.48, ALogP 5.55, HBA 5, HBD 1, PSA 75.62, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1-c1cnco1
InChIKey: AZSHJTRRJZLPHY-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.3, ALogP 3.5, HBA 5, HBD 1, PSA 77.5, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2ccco2)ccc1-c1cnco1
InChIKey: VAEXDNUZTJBTSC-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.27, ALogP 3.2, HBA 5, HBD 1, PSA 77.5, QED 0.8
Compound (SMILES): COCOc1cccc(C2Oc3cccc(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1
InChIKey: AKWLHIKHZRXJAM-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.54, ALogP 6.43, HBA 5, HBD 1, PSA 48.95, QED 0.46
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: DFQXKEOLEVYFLU-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 465.55, ALogP 2.49, HBA 8, HBD 1, PSA 80.97, QED 0.6
Compound (SMILES): CCC(=O)NC1CCc2cccc(OC)c2C1
InChIKey: RVIGBTUDFAGRTQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.31, ALogP 2.08, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): NC[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SGHFHDYJYYPPIW-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 344.17, ALogP -0.65, HBA 8, HBD 4, PSA 132.44, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(CCn3cnc4c5ccccc5nc-4c3O)CC2)cc1
InChIKey: ZJDZLOMQPUVIDD-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 429.57, ALogP 4.36, HBA 6, HBD 1, PSA 57.42, QED 0.52
Compound (SMILES): CC(CN(C)C)OC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: OXSZPKWHXPJDKU-NBVRZTHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.56, ALogP -0.47, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): CN(C)CCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: ZHYYNYNDPMTVTM-GHRIWEEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.54, ALogP -0.86, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): COc1cc(NC(=O)Cc2ccccc2)ccc1-c1cnco1
InChIKey: FVMPOTYRHZJMAJ-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 308.34, ALogP 3.53, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1cc(NC(=O)c2cccs2)ccc1-c1cnco1
InChIKey: LMZGAERYETWHEA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 300.34, ALogP 3.66, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2ccc(C(C)(C)C)o2)ccc1-c1cnco1
InChIKey: FLYNQGQOZGMNLB-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 340.38, ALogP 4.49, HBA 5, HBD 1, PSA 77.5, QED 0.76
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: GCCYLGSANMFBDL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.44, ALogP 5.96, HBA 5, HBD 1, PSA 68.9, QED 0.36
Compound (SMILES): CCCCn1c(=O)n(C(=O)NCCN2CCN(C)CC2)c2ccccc21
InChIKey: HOBCUAMBMORFHV-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 1.41, HBA 6, HBD 1, PSA 62.51, QED 0.85
Compound (SMILES): COc1ccccc1Cc1c(C(=O)c2ccccc2Cl)oc2cc(O)ccc12
InChIKey: BUAYQGDKQOQLOD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.84, ALogP 5.62, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2[nH]nc3ccccc23)ccc1-c1cnco1
InChIKey: WXNRUGTXFLGBNH-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.34, ALogP 3.48, HBA 5, HBD 2, PSA 93.04, QED 0.6
Compound (SMILES): CCn1c(=O)n(C(=O)NCCN2CCN(C(C)C)CC2)c2ccccc21
InChIKey: WYSHZLUIFLNETC-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 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.47, ALogP 1.41, HBA 6, HBD 1, PSA 62.51, QED 0.88
Compound (SMILES): COc1ccccc1N(C(=O)c1ccco1)C1CCN(CCc2cccs2)CC1C
InChIKey: ZUTDWEZJQLTNOA-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 424.57, ALogP 4.95, HBA 5, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: RUWQYEKJNXOXMW-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.54, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): Cc1ccc2nc(O)oc2n1
InChIKey: AJIPIXAYNVCKAL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 150.14, ALogP 1.24, HBA 4, HBD 1, PSA 59.15, QED 0.61
Compound (SMILES): Oc1nc2ncccc2o1
InChIKey: OVLXOTUWFLHWQT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 136.11, ALogP 0.93, HBA 4, HBD 1, PSA 59.15, QED 0.58
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-JCHHYUSOSA-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 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 641.92, ALogP 3.56, HBA 9, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PCMBFNKEPLLGMC-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.17, ALogP 0.71, HBA 8, HBD 3, PSA 155.18, QED 0.41
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YLLMBGOPIKZRPC-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 417.17, ALogP 0.55, HBA 8, HBD 3, PSA 155.18, QED 0.29
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccn3)s2)ccc1-c1cnco1
InChIKey: PTJAGPDLINXJMX-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 377.43, ALogP 4.73, HBA 6, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIKey: GDFHMHIFQWULDA-XTQSDGFTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Compound was tested in vitro for inhibitory activity against type 2 5-alpha reductase isozyme homogenated from rat epididymis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 580.63, ALogP 7.84, HBA 4, HBD 2, PSA 80.56, QED 0.12
Compound (SMILES): Cc1ccc2nc(O)oc2c1
InChIKey: SAQACWOVZKNHSB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): Cc1cccc2oc(O)nc12
InChIKey: ZTOHIACMTGKKDU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): Nc1nc(N)c2nc(CN3CCNCC3)nnc2n1
InChIKey: URLSJUIRIMTQSB-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 261.29, ALogP -1.62, HBA 9, HBD 3, PSA 131.76, QED 0.58
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: SOKYORDDVNWLNW-INIZCTEOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.44, ALogP 3.38, HBA 4, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): Cc1nc2c3ccccc3nc-2c(O)n1CCN1CCN(c2ccc(C(C)(C)C)cc2)CC1
InChIKey: PQUQESDZEDVJQI-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 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 443.6, ALogP 4.67, HBA 6, HBD 1, PSA 57.42, QED 0.5
Compound (SMILES): CN(Cc1ccc([S+]([O-])C(F)(F)F)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: CVMXFRQGRMMRMB-NUZMYHNKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 424.44, ALogP 3.71, HBA 3, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): CN(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: DSMWPVUPTOYNQJ-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 376.38, ALogP 4.1, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: MXLGRRCXEGWFFP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 302.76, ALogP 3.34, HBA 4, HBD 0, PSA 38.38, QED 0.74
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XOKJUSAYZUAMGJ-WOUKDFQISA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 291.27, ALogP -1.5, HBA 9, HBD 4, PSA 150.44, QED 0.52
Compound (SMILES): C[C@H](NC(=O)N1C(=O)C[C@@H]1Cc1ccccc1)c1ccccc1
InChIKey: IHJQOIRUFRQAPK-YOEHRIQHSA-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 308.38, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2O)CC1
InChIKey: GBFNGIUKBXQBKO-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 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 405.46, ALogP 1.7, HBA 6, HBD 3, PSA 97.36, QED 0.48
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZGESLRBWQWRGEC-BBRMVZONSA-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 309.37, ALogP 2.38, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)nnc2n1
InChIKey: DZEQIAGNCDPNJU-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 427.52, ALogP 1.96, HBA 9, HBD 2, PSA 122.97, QED 0.49
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(c4ccccc4)CC3)nnc2n1
InChIKey: YUVQKQXYTRSMCD-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.39, ALogP 0.3, HBA 9, HBD 2, PSA 122.97, QED 0.69
Compound (SMILES): CN(Cc1ccc(SC(F)(F)F)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: RVUNQBYRZIFONQ-INIZCTEOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.45, ALogP 4.69, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZIHSWCUDGBRTCF-POFSUORWSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 528.33, ALogP 2.88, HBA 9, HBD 2, PSA 123.54, QED 0.17
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BRAXOSPZZYPNIJ-YVLZZHOMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.33, ALogP 2.97, HBA 7, HBD 2, PSA 80.4, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(O)CNCc2ccc(-n3ccnc3)cc2)cc1
InChIKey: LGBOEQXBWBWQKT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 416.5, ALogP 1.77, HBA 7, HBD 3, PSA 105.48, QED 0.47
Compound (SMILES): C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1
InChIKey: UEOCLMFBTHWPAB-WJTDDFOZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 544.65, ALogP 7.56, HBA 4, HBD 2, PSA 80.56, QED 0.13
Compound (SMILES): Oc1nc2cc(F)ccc2o1
InChIKey: KXMRAGBOYTUYGL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 153.11, ALogP 1.67, HBA 3, HBD 1, PSA 46.26, QED 0.63
Compound (SMILES): CC(C)C[C@H](CCS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: ZIHDCWGBLPZTRG-VXKWHMMOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity using recombinant human Calpain 1 with Suc-Leu-Tyr-MNA as substrate.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.6, ALogP 4.4, HBA 4, HBD 1, PSA 80.31, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZMRMZKSFYNLVTM-INIZCTEOSA-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 323.4, ALogP 2.77, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CCCCSc1ncnc2c1c(I)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: LQQNUTDNTDAZFF-PMXXHBEXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.31, ALogP 2.57, HBA 7, HBD 2, PSA 80.4, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c4ccccc4nc-3c2O)CC1
InChIKey: PTZPHMWEBRURCP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human cloned adrenergic alpha 1A receptor expressed in HEK293 cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.51, ALogP 3.38, HBA 7, HBD 1, PSA 66.65, QED 0.54
Compound (SMILES): CCc1nc2c3ccccc3nc-2c(O)n1CCN1CCN(c2ccccc2OC)CC1
InChIKey: LYDYJVWPPIHVMH-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 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 431.54, ALogP 3.63, HBA 7, HBD 1, PSA 66.65, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCOCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QSRYPQMSBYPAQC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 106.03, QED 0.21
Compound (SMILES): Cc1nc2c3ccccc3nc-2c(O)n1CCN1CCN(c2ccc(C(C)C)cc2)CC1
InChIKey: SKNPJRMJANYTMK-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 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.57, ALogP 4.5, HBA 6, HBD 1, PSA 57.42, QED 0.51
Compound (SMILES): CCOc1ccccc1N1CCN(CCn2cnc3c4ccccc4nc-3c2O)CC1
InChIKey: VFAAIQVGFDCSDY-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 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.51, ALogP 3.46, HBA 7, HBD 1, PSA 66.65, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1
InChIKey: AFDXODALSZRGIH-QPJJXVBHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.19, ALogP 1.79, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): COCCc1ccc(OCC(O)CNCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: JBIIIJUBMKGJTB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.52, ALogP 1.78, HBA 6, HBD 3, PSA 96.89, QED 0.5
Compound (SMILES): Cc1cccc(OCC(O)CNCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: PCRICIUMMKDSIF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.47, ALogP 1.9, HBA 5, HBD 3, PSA 87.66, QED 0.63
Compound (SMILES): NC[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SRBPVSSBBJGNEB-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.17, ALogP -0.8, HBA 8, HBD 4, PSA 132.44, QED 0.49
Compound (SMILES): CCCc1c(OCCCCCCc2cccc(OCCCCC(=O)O)c2CCC(=O)O)ccc2c1OCCC2=O
InChIKey: NMERKKYZMWDBEP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]LTB4.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 554.68, ALogP 6.44, HBA 6, HBD 2, PSA 119.36, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(C)nc3c4ccccc4nc-3c2O)CC1
InChIKey: RWUWDRWYNJXVCA-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 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 431.54, ALogP 3.77, HBA 7, HBD 1, PSA 66.65, QED 0.5
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: FRFQXRJSNIEPST-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.83, ALogP 3.74, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(C)c1ccc(CN(C)C(=O)N2C(=O)C[C@@H]2Cc2ccccc2)cc1
InChIKey: AGVDLPDVHOWFGT-FQEVSTJZSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.46, ALogP 4.21, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV
Measurement: EC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CN(Cc1ccc(N)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: BNIBTJJVRVBHKD-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 2.66, HBA 3, HBD 1, PSA 66.64, QED 0.69
Compound (SMILES): CN(Cc1ccc(C#N)cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: ZHVRNBDSXGKBDL-SFHVURJKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 333.39, ALogP 2.95, HBA 3, HBD 0, PSA 64.41, QED 0.81
Compound (SMILES): COc1ccc(CN(C)C(=O)N2C(=O)C[C@@H]2Cc2ccccc2)cc1
InChIKey: FKCBBHGHOZBNQO-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.41, ALogP 3.09, HBA 3, HBD 0, PSA 49.85, QED 0.79
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)Nc2ccc(Cl)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: CFNDFGTWUJXITB-NPDPSJKDSA-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 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 2336.05
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)NS(=O)(=O)c2c(C)cc(C)cc2C)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: MSHYZQZROWYTRZ-KANXWVHCSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 2364.72
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1
InChIKey: DMVZKUWZKVVEEN-YNFNHKPXSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 599.84, ALogP 2.53, HBA 9, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)C1
InChIKey: DMVZKUWZKVVEEN-HTECONTDSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 599.84, ALogP 2.53, HBA 9, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): C[C@H]1OCC[C@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: UYIDPTWMZFMUKR-GSFGBMHFSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.8, ALogP 3.52, HBA 8, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): COc1cc(CNC2C3N(Cc4cc(OC)cc(OC)c4)C4C(N2Cc2cc(OC)cc(OC)c2)N(Cc2cc(OC)cc(OC)c2)C2(CC2N3Cc2cc(OC)cc(OC)c2)N4Cc2cc(OC)cc(OC)c2)cc(OC)c1
InChIKey: ZPOJXWXBIDYYQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against acetylcholinesterase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1083.29
Compound (SMILES): Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O
InChIKey: VSTKZMZIQPQQSU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.16, ALogP 1.16, HBA 4, HBD 4, PSA 119.75, QED 0.61
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NS(C)(=O)=O)C(=O)NC(C)(C)C
InChIKey: JKEMJFRUOXJPST-JIMJEQGWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 642.82, ALogP 2.07, HBA 7, HBD 4, PSA 161.98, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(CN(C)C(=O)N2C(=O)C[C@@H]2Cc2ccccc2)cc1
InChIKey: HZAYABBKLNEXGO-IBGZPJMESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 365.43, ALogP 3.04, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cn1c(=O)[nH]c2c(cnn2-c2cccc(Cl)c2)c1=N
InChIKey: JSLPZIOCNCOTNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory concentration against R[3H]-N6-PIA binding to adenosine A1 receptors in rat whole brain membrane
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 275.7, ALogP 1.19, HBA 5, HBD 2, PSA 79.46, QED 0.7
Compound (SMILES): Nc1nc(N)c2nc(CN3CCCCC3)nnc2n1
InChIKey: KHTKOASOSWSGJF-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 260.3, ALogP -0.03, HBA 8, HBD 2, PSA 119.73, QED 0.77
Compound (SMILES): Nc1nc(N)c2nc(CN3CCOCC3)nnc2n1
InChIKey: KPNCDSYHEKUMBS-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 262.28, ALogP -1.19, HBA 9, HBD 2, PSA 128.96, QED 0.69
Compound (SMILES): Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: LRMZNUOUHIHVSD-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 264.29, ALogP -0.04, HBA 7, HBD 3, PSA 106.42, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cnc3c4ccccc4nc-3c2O)CC1
InChIKey: LFGYMZUBIQPQKO-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 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 417.51, ALogP 3.46, HBA 7, HBD 1, PSA 66.65, QED 0.52
Compound (SMILES): CN(Cc1cccc([N+](=O)[O-])c1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: SLAQBNMEUCMGGS-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.38, ALogP 2.99, HBA 4, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: CMVUTFNKCAIDRF-IRXDYDNUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 323.4, ALogP 2.77, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZGESLRBWQWRGEC-CJNGLKHVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 309.37, ALogP 2.38, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(O)CCCc1ccccc1CC1C2CCC(O2)C1/C=N/NC(=O)Nc1ccccc1
InChIKey: FZEHYOZWPOWKSL-WGOQTCKBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes
Measurement: Kd = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.52, ALogP 4.24, HBA 4, HBD 3, PSA 100.02, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: DBTRNVNGJVUGQX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for beta1-receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 416.5, ALogP 1.95, HBA 7, HBD 3, PSA 105.48, QED 0.44
Compound (SMILES): Cc1cccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)c1
InChIKey: YZUUILKYQVFYAE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for beta1-receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 367.45, ALogP 2.59, HBA 6, HBD 2, PSA 68.54, QED 0.54
Compound (SMILES): COCCc1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: LHDUUWAMFCDNEW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for beta1-receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.5, ALogP 2.47, HBA 7, HBD 2, PSA 77.77, QED 0.42
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-QWZPYLIWSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 609.86, ALogP 3.01, HBA 8, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): CC(C)[C@H]1SCC[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QLFYYBGXVAYDRB-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 577.86, ALogP 4.33, HBA 7, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): CCN(CC)Cc1nnc2nc(N)nc(N)c2n1
InChIKey: YQHZTGWSLGCDMD-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 248.29, ALogP -0.18, HBA 8, HBD 2, PSA 119.73, QED 0.76
Compound (SMILES): CCOC(=O)c1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: IOYZMBDMHOKTLM-ZRFIDHNTSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.32, ALogP -0.17, HBA 9, HBD 3, PSA 132.72, QED 0.66
Compound (SMILES): CSc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OHMHDLDRVZCSQL-JJNLEZRASA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 296.35, ALogP 0.37, HBA 8, HBD 3, PSA 106.42, QED 0.69
Compound (SMILES): O=C(O)COc1cccc(CC2C3CCC(O3)C2/C=N/NC(=O)Nc2ccccc2)c1
InChIKey: JFLGDEPZDPAZLY-ZMOGYAJESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes
Measurement: Kd = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.47, ALogP 3.29, HBA 5, HBD 3, PSA 109.25, QED 0.45
Compound (SMILES): O=C(O)COc1ccccc1CC1C2CCC(O2)C1/C=N/NC(=O)Nc1ccccc1
InChIKey: CQHSEENDVCFMSH-ZMOGYAJESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.47, ALogP 3.29, HBA 5, HBD 3, PSA 109.25, QED 0.45
Compound (SMILES): O=C(O)CCc1ccccc1CC1C2CCC(O2)C1/C=N/NC(=O)Nc1ccccc1
InChIKey: OURMJLFLCWODMX-MFKUBSTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 421.5, ALogP 3.85, HBA 4, HBD 3, PSA 100.02, QED 0.45
Compound (SMILES): C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(CC(C)C)CC(C)C)c1
InChIKey: NMSYCYWNCNQZNH-FCDQGJHFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 504.67, ALogP 7.56, HBA 4, HBD 2, PSA 80.56, QED 0.19
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2ccccc12
InChIKey: FCGVXISUYVDDPU-RPWUZVMVSA-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 515.68, ALogP 3.79, HBA 5, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(Br)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FWELCOVBAZVDFP-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.6, ALogP 1.78, HBA 7, HBD 2, PSA 129.16, QED 0.36
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRMOENADCGOUAT-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.6, ALogP 1.62, HBA 7, HBD 2, PSA 129.16, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human placental adenosine kinase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): C=CCSc1ncnc2c1c(I)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: PAQQTGDLYHHYKB-FRJWGUMJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.27, ALogP 1.95, HBA 7, HBD 2, PSA 80.4, QED 0.33
Compound (SMILES): 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: SSAWLODCPROYGG-JJEHWUSNSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 613.87, ALogP 2.92, HBA 9, HBD 3, PSA 125.04, QED 0.36