lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: SKBOLJMQAZIFFD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.47, ALogP 3.83, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: STAYDBJPFFMILJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.58, ALogP 5.23, HBA 3, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)-c1nc3ccccc3c(N)c1C2
InChIKey: ZVNZKFGWNIWFMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Experimental pIC50 values for the inhibition of acetylcholinesterase
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 246.31, ALogP 3.7, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: JXOGYJOCFUSOPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 336.46, ALogP 5.36, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: JNGNQZWCWJWYDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.46, ALogP 5.99, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H]1COCC1=O
InChIKey: RETZIRPJWJFESI-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.42, ALogP 1.46, HBA 5, HBD 2, PSA 97.39, QED 0.8
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1COCC1=O
InChIKey: IOQKOISMPDGVFY-ZIAGYGMSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.46, ALogP 2.13, HBA 5, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): O=c1c(-c2ccc(Cl)c(Cl)c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: MDYGKMRDEQAVJL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 413.35, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): Cc1cccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)c1
InChIKey: YIPXKVDHHLNWTL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.49, ALogP 4.51, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): O=C1Cc2c(OCCN3Cc4ccccc4C3)ccc(Cl)c2N1
InChIKey: NTOGEDXEDRMFKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 328.8, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): O=C1Cc2c(OCCNCc3ccc(Cl)cc3)ccc(Cl)c2N1
InChIKey: JPSMZWRPAFVXDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 351.23, ALogP 3.66, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CCCCN1CCC2(CC1)OCc1ccccc12
InChIKey: AOBSGGAAELZZHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 245.37, ALogP 3.31, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: MGFZAJHXHCSRGE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.58, ALogP 3.57, HBA 4, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): CC(C)(C)c1cc2c(cc1SC1=C(O)OC(CCc3ccccc3)(c3ccccc3)CC1=O)CCCC2
InChIKey: NZSPSKSSDIYXOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 512.72, ALogP 8.2, HBA 4, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(C)(C)c1cc2c(cc1SC1=C(O)OC(CCc3ccccc3)(c3ccccc3)CC1=O)CCC2
InChIKey: XWXHMEOOZHJJMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.69, ALogP 7.81, HBA 4, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(Nc1ccccn1)C1C(=O)N2c3ccc(F)cc3Cc3cc(F)cc1c32
InChIKey: BDROTLXMURKDRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 377.35, ALogP 3.66, HBA 3, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): Cc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: PCLGZAGPVGBVBQ-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.47, ALogP 5.63, HBA 2, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
InChIKey: WCFWDBPDMBXMTQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 336.4, ALogP 3.54, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](OCCN)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CCCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: AEXQBFYJTRESJP-ATBNLJFASA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1208.46
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XRXQXDRADCYFBG-GJWVBUFMSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1122.33
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)CCCCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: LRJGYSTYOUYCSC-WXVGHFLASA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1150.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1C(=O)N2c3ccccc3CCc3cccc1c32
InChIKey: UHFWUSNPOWCNRQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.4, ALogP 4.32, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): C=CCOCC(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WPDCPSIIDKVKBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 400.95, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN
InChIKey: CXNFPROZKYIEPE-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 649.75, ALogP 0.34, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): CSCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: RWSCEBVMFKGIHF-UCWXVSLCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.68, ALogP 3.27, HBA 7, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): COCCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: BXUOGPXKNVFXFX-AUMRBCJYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 2.98, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): CCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: PPWSIZYGKXCUNH-IDKOAPAUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3c4ccc(F)cc4Cc4cccc2c43)no1
InChIKey: YIULFJPGIVINAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.35, ALogP 3.43, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3c4ccc(F)cc4Cc4cccc2c43)sn1
InChIKey: FOQDTNBKBKDJPF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.42, ALogP 3.9, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCCC3)C2=O)CC1
InChIKey: LSXHXXWLWSECTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3c4ccccc4Cc4cccc2c43)no1
InChIKey: IFGDTAQWFWNREQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.36, ALogP 3.29, HBA 4, HBD 1, PSA 75.44, QED 0.72
Compound (SMILES): Cc1cnc(NC(=O)C2C(=O)N3c4ccccc4Cc4cccc2c43)s1
InChIKey: PIBRNGNAWXYYQU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.43, ALogP 3.76, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): CCOC(=O)Cn1c(=O)cc(C)c2ccccc21
InChIKey: GKGCZAUBJQSKOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.28, ALogP 1.87, HBA 4, HBD 0, PSA 48.3, QED 0.78
Compound (SMILES): O=C(Nc1nncs1)C1C(=O)N2c3ccc(F)cc3Cc3cccc1c32
InChIKey: XQDADCZTRZQWHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.38, ALogP 2.98, HBA 5, HBD 1, PSA 75.19, QED 0.71
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(/C=C/C(=O)O)cc43)ccc21
InChIKey: IQLISKYOLFJFEL-PKNBQFBNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.58, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)cc43)ccc21
InChIKey: WRWCAQNPEXYGJK-PKNBQFBNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.51, ALogP 6.19, HBA 2, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Cc3coc(/C=C/C(=O)O)c3)ccc21
InChIKey: GPLSMLHEZAREAH-SOFGYWHQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 338.45, ALogP 5.32, HBA 2, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc(Br)ccc2O)cc1
InChIKey: IWQJDBWSJZCCKS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 349.19, ALogP 2.71, HBA 3, HBD 5, PSA 111.23, QED 0.43
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: RTSLVPMQUZXPBZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.83, ALogP 3.91, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: QNKKKNDZYMRVFZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 315.29, ALogP 1.86, HBA 5, HBD 5, PSA 154.37, QED 0.25
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCNCCc3c[nH]cn3)c2=O)c1
InChIKey: UJGDEYFNWTXRGV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.53, ALogP 2.88, HBA 7, HBD 2, PSA 93.94, QED 0.33
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O)n1nnnc1[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OC(C)(C)C
InChIKey: PMOSZSXNIJXSAT-RISDSCMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested for its binding affinity towards Cholecystokinin type A receptor in pancreatic membranes
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 807.95, ALogP 4.77, HBA 11, HBD 5, PSA 225.31, QED 0.07
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN3CCC[C@H]3Cc3ccccn3)c2=O)c1
InChIKey: ZDCWXVJQXPCCNL-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 546.62, ALogP 4.42, HBA 7, HBD 0, PSA 69.36, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1
InChIKey: JHHZKKVMHFMOCZ-UGKGYDQZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.57, ALogP 4.04, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)C2C(=O)N3c4ccc(F)cc4Cc4cccc2c43)s1
InChIKey: KAKKGJNQTKAXMV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.42, ALogP 3.9, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCC1
InChIKey: CGVFVYJKFYSUMB-TWZLQVLMSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3c4ccccc4Cc4cccc2c43)sn1
InChIKey: DZYHKOIYXBPCOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.43, ALogP 3.76, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21
InChIKey: MDBZEMXWDCNPQW-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 318.25, ALogP 3.52, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GVFKWPVILCUDOW-OJDZSJEKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 636.75, ALogP 4.03, HBA 5, HBD 6, PSA 171.2, QED 0.12
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N1
InChIKey: MJONBDCWJBVHBX-HBMCJLEFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.51, ALogP 1.29, HBA 4, HBD 5, PSA 140.39, QED 0.33
Compound (SMILES): CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: IUKRGSCNCIIXLI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 351.38, ALogP 0.06, HBA 5, HBD 1, PSA 103.86, QED 0.78
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: FJBONZSJKQBWBJ-LKUCOXPBSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1151.37
Compound (SMILES): CC(C)(C)OC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: CDHBSXJBEXJRMI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.42, ALogP 1.32, HBA 6, HBD 1, PSA 109.85, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1C(=O)N2c3ccccc3Oc3cccc1c32
InChIKey: SWKDJILZEIQZET-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.34, ALogP 4.33, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1C(=O)N2c3ccccc3Oc3cccc1c32
InChIKey: AAYPZLOEOKAQDK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.8, ALogP 4.85, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: MVJNDSWMVMZCPN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 330.78, ALogP 3.27, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: BGSKCIXVZFVIPE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 270.29, ALogP 1.95, HBA 3, HBD 5, PSA 111.23, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1
InChIKey: CFSQPEBVGUSQII-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.41, ALogP 4.15, HBA 3, HBD 4, PSA 95.12, QED 0.43
Compound (SMILES): O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIKey: UVCOILFBWYKHHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.71, ALogP 3.27, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CC(C)(C)c1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)oc2ccccc12
InChIKey: CAZYHKSPHSMBOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.64, ALogP 8.07, HBA 5, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: BXDMMGLLWOKUHH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.38, ALogP 3.99, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): Fc1ccc(-n2nncc2-c2ccncc2)cc1
InChIKey: PVMZXHCJCCHXRH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.24, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2C1=O
InChIKey: MLWAHVYFMDBXBL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 308.36, ALogP 1.39, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: SLQMNVJNDYLJSF-SECBINFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 324.36, ALogP 0.62, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): OC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: QANOARAUKJDLGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 470.54, ALogP 4.85, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): CC(C)COc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: UTYMFQPKWLTXJA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 323.4, ALogP 3.86, HBA 3, HBD 4, PSA 95.12, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)OCc3ccccc3CC(F)(F)F)CC2)cc1
InChIKey: ASUWZCFQGVUVGX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of the C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.52, ALogP 4.36, HBA 6, HBD 0, PSA 74.39, QED 0.49
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-OXQOHEQNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: QRBLWZIADYBYNA-RTBURBONSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 549.54, ALogP 1.72, HBA 9, HBD 8, PSA 205.52, QED 0.2
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
InChIKey: UZQBKCWYZBHBOW-YIPNQBBMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 620.81, ALogP 2.26, HBA 8, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: HIALZTMUNUZIFF-GTXHPKBLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 670.81, ALogP 3.53, HBA 9, HBD 4, PSA 155.53, QED 0.18
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)P(=O)(OC(C)C)OC(C)C
InChIKey: LVFKOQVLUMAONQ-NNOPUOQUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 698.86, ALogP 4.3, HBA 9, HBD 4, PSA 155.53, QED 0.17
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: VDYLXJQLHZWBDY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.37, ALogP 4.13, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: NWBGMXDBUUPYMX-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.47, ALogP 1.53, HBA 6, HBD 1, PSA 121.29, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: ICYOAHGNCPYQFG-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 500.57, ALogP 2.79, HBA 7, HBD 0, PSA 110.29, QED 0.42
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN3CCC[C@@H]3Cc3ccccn3)c2=O)c1
InChIKey: ZDCWXVJQXPCCNL-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 546.62, ALogP 4.42, HBA 7, HBD 0, PSA 69.36, QED 0.31
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N(C(=O)c3ccc(OC)cc3)c3ccccc3)CC2)cc1
InChIKey: JQOSVHLPEYZCRY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.6, ALogP 4.25, HBA 6, HBD 1, PSA 71.47, QED 0.46
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N(C(=O)c3ccccc3)c3ccc(F)cc3)CC2)cc1
InChIKey: XOYORCFADYQHIU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 478.56, ALogP 4.39, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC(=O)[C@@H]2Sc2ccccc2)cc1
InChIKey: NIFXWGVZTBUVKL-REWPJTCUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 4.05, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): COc1c(C(=O)NC2CCN(C3C4CC5CC(C4)CC3C5)C2)cc(Br)c2ccccc12
InChIKey: XLNJGZHDQBCQJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 483.45, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1cc(Br)cc(-c2ccc(CN3CCc4ccccc4C3)[nH]2)c1OC
InChIKey: WZKNBWSCKIWALS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.34, ALogP 5.02, HBA 3, HBD 1, PSA 37.49, QED 0.62
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: LGTFCCLATINIEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 565.34, ALogP 6.25, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)Oc3ccccc3O4)c3ccccc32)cc1
InChIKey: VDSUVFDBBWXUAE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 456.56, ALogP 6.36, HBA 4, HBD 0, PSA 26.63, QED 0.32
Compound (SMILES): COc1ccc2c(c1)[C@@](C#Cc1ccccn1)(C(F)(F)F)NC(=O)N2
InChIKey: DXYHNTRQGDKLGB-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.3, ALogP 3.03, HBA 3, HBD 2, PSA 63.25, QED 0.78
Compound (SMILES): CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(Cl)cc21
InChIKey: QBABWUINNOHOBD-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 316.71, ALogP 3.89, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: PKOUAUWPBMZQCH-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.55, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CCOC(=O)[C@]1(c2cccc(O)c2)CCCN(C)[C@H]1C
InChIKey: BHQMCQKSZGHLJI-BLLLJJGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 in rat brain membrane was determined by using curve-fitting ligands ([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC)
Measurement: Kd = 178 nM (pChEMBL 6.75)
Descriptors: MW 277.36, ALogP 2.31, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: YHYNIDAEDBAPOV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 299.33, ALogP 2.33, HBA 4, HBD 4, PSA 108.43, QED 0.5
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN3CCCC3c3ccccn3)c2=O)c1
InChIKey: NGJKXQHQBCAGBD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 532.59, ALogP 4.55, HBA 7, HBD 0, PSA 69.36, QED 0.33
Compound (SMILES): CC(C)(C)n1c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)nc2ccccc21
InChIKey: LEPJBJNCIDIJQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus type 1(HIV-1) protease at pH 4.7
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.65, ALogP 7.13, HBA 6, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: AIOABDFDOJLODM-AIKIUXNRSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1179.42
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CCCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: AKTWVIQRGHGYBD-MZINWBBXSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1165.39
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)Cc3ccccc3CO4)c3ccccc32)cc1
InChIKey: SJKXTDDOYIWJMH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.62, ALogP 6.7, HBA 3, HBD 0, PSA 17.4, QED 0.29
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)Cc3ccccc3O4)c3ccccc32)cc1
InChIKey: UQDQNVDUFYLNNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.59, ALogP 6.56, HBA 3, HBD 0, PSA 17.4, QED 0.31
Compound (SMILES): CCCOP(=O)(OCCC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: KSFTWHLCJBXNSO-NNOPUOQUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 698.86, ALogP 4.31, HBA 9, HBD 4, PSA 155.53, QED 0.15
Compound (SMILES): COP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: IYYCAMPSYKFZDJ-HIPOPCOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of human plasma renin(Hu Renin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 642.76, ALogP 2.75, HBA 9, HBD 4, PSA 155.53, QED 0.21
Compound (SMILES): O=C1Nc2ccc(F)cc2[C@@](C#Cc2ccccc2)(C(F)(F)F)N1
InChIKey: DGRMBTSDAIVKBO-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 334.27, ALogP 3.77, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccccc2)(C(F)(F)F)N1
InChIKey: AUCQXBRRUPAGQY-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 350.73, ALogP 4.28, HBA 1, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): O=C1C(=O)N(CC2CCCCC2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: SHYCPWWQCBOBBN-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 482.6, ALogP 4.03, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): C=CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: IFYVBOSZAAEVAD-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 426.49, ALogP 2.63, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: PFAYCUAUBOGVDX-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Evaluated for the dissociation constant for the inhibition of caspase-3
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.46, ALogP 2.08, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC3)cc2C1=O
InChIKey: VEHTUFDNCGHBFH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 266.28, ALogP 0.22, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCNCc3ccccc3)c2=O)c1
InChIKey: QVNVQUHFYPUWFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 491.54, ALogP 4.11, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: MYHDBRFFPZXDMX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 255.28, ALogP 1.93, HBA 3, HBD 4, PSA 99.2, QED 0.5
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc(Cl)cc2O)cc1
InChIKey: VMPSDLOBQDSFBO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCNCCc3ccccc3)c2=O)c1
InChIKey: CVFKNTQLBQXYCR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.57, ALogP 4.15, HBA 6, HBD 1, PSA 65.26, QED 0.33
Compound (SMILES): O=C(Nc1cc(F)ccc1F)C1C(=O)N2c3ccc(F)cc3Cc3cccc1c32
InChIKey: UYDYGHBMEHKGCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.35, ALogP 4.41, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): COc1ccc(O)c(O)c1CC1=C(C)CCC2C(C)(C)CCC[C@]12C
InChIKey: UWJFOBFXVGMJMW-AVKWCDSFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested for CETP inhibition by a precipitation method to separate lipoproteins after incubation of radiolabeled HDL with LDL and CETP.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 5.59, HBA 3, HBD 2, PSA 49.69, QED 0.55
Compound (SMILES): O=C1Cc2c(OCCNc3ccc4ccccc4c3)ccc(F)c2N1
InChIKey: SHSCMNFGMPWQKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 336.37, ALogP 3.96, HBA 3, HBD 2, PSA 50.36, QED 0.69
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccccn2)(C(F)(F)F)N1
InChIKey: BRHWTDLTWBCPDW-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.71, ALogP 3.68, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2ccccc2)(C(F)(F)F)N1
InChIKey: AXPZCYNWMKYLLF-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 352.26, ALogP 3.91, HBA 1, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): O=C1Nc2ccc(Cl)c(Cl)c2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: IGRGVFGQNLLJJK-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.14, ALogP 4.3, HBA 1, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): CN1C(=O)C(=O)c2ccccc21
InChIKey: VCYBVWFTGAZHGH-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 0.85, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): CCC#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(Cl)cc21
InChIKey: GETMRWCDSZZQQD-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 302.68, ALogP 3.65, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3CNc3ccccc3)cc2C1=O
InChIKey: UMHSZDAKIVGDNR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluorogenic 7-amino-4-methyl coumarin by fluorometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.45, ALogP 2.09, HBA 5, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): COc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: QZUOAGXYOLRJDO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 285.3, ALogP 1.94, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIKey: CBTWBCNDSFTHDP-GVAUOCQISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 621.69, ALogP 1.77, HBA 9, HBD 4, PSA 187.92, QED 0.15