lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: YVHCMRZCFTYSIV-BBMPLOMVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against gelatinase-B (MMP-9).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.74, ALogP 5.28, HBA 4, HBD 3, PSA 75.27, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(NC#N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: QHJVYZBKWNABSG-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.48, ALogP 4.03, HBA 5, HBD 2, PSA 85.48, QED 0.45
Compound (SMILES): CC(C)CC(C(=O)CS)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
InChIKey: DIXLCLWTVQJIDG-FQNRMIAFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against gelatinase-B (MMP-9).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.53, ALogP 2.71, HBA 5, HBD 3, PSA 88.16, QED 0.48
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: RBSCETUBICKNGC-CBNMVNINSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against gelatinase-B (MMP-9).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.74, ALogP 3.66, HBA 6, HBD 4, PSA 104.37, QED 0.13
Compound (SMILES): O=C(NCc1ccco1)OCCCc1c[nH]cn1
InChIKey: KVENFQVYINKUBM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 1.86, HBA 4, HBD 2, PSA 80.15, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-UGJKXSETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): O=C(NCc1ccc(F)cc1)OCCCc1c[nH]cn1
InChIKey: VYLKLJZMIJRQBL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.3, ALogP 2.41, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): CN1C(=O)CCC2=C1CCc1cc(Cl)ccc12
InChIKey: ZGWJLFQGIWFVSR-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase type 1 in cultured Hs 68 human foreskin fibroblast cells
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 247.72, ALogP 3.25, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-HKWSIXNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
InChIKey: DTWANULJDRVTFI-NRFANRHFSA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q07001
Assay: Compound was evaluated for inhibitory activity against human embryonic muscle type Nicotinic acetylcholine receptor specifically delta-subunit expressed in TE-671 cell (at holding potential -100 mV)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 435.61, ALogP 1.03, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): CCCCCCCC(C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C(O)CS
InChIKey: UXIXVZBLORSHJF-KBWCOIMZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against gelatinase-B (MMP-9).
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.7, ALogP 2.23, HBA 6, HBD 4, PSA 90.9, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: FWMILSQSUZBVOK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.31, ALogP 2.27, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(NCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: BUCKBBFABVVKHW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 385.21, ALogP 2.87, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): O=C(NCC1CCCC1)OCCCc1c[nH]cn1
InChIKey: XDVIYBXPLVQZEM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CN1C(=O)CCC2(C)c3ccc(Cl)cc3CCC12
InChIKey: KTBSRSVHEOTHLD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type 2
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.64, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: BTKLXRSAYGFGAD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 293.75, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(NN1CCC(c2ccccc2)CC1)OCCCc1c[nH]cn1
InChIKey: IPLUYFJTESSIKK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.42, ALogP 2.86, HBA 4, HBD 2, PSA 70.25, QED 0.8
Compound (SMILES): O=C(NCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: NEALPOZFTMFGSV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.36, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(NCCCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: KDKYNTUMWXHVMX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 287.36, ALogP 2.7, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)OCCCc1c[nH]cn1
InChIKey: VEWFQFWYYLBEGH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCCCC2
InChIKey: KJZFBVIJZBENEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.42, ALogP 4.55, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)OCCCc1c[nH]cn1
InChIKey: GVQMFQFMGQOLDL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCCc1c[nH]cn1
InChIKey: TYOPJFQUUJDKRY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 263.27, ALogP 2.73, HBA 3, HBD 2, PSA 67.01, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: WAJSVOHYTCATPJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 279.73, ALogP 3.24, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: STFPAYMUYSBAKD-ANYOKISRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against gelatinase-B (MMP-9).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 420.62, ALogP 4.63, HBA 4, HBD 3, PSA 75.27, QED 0.23
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1
InChIKey: HCBHUCFTIYWFAI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)OCCCc1c[nH]cn1
InChIKey: IXZVARDZBBMVPA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
InChIKey: FNYLWPVRPXGIIP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.27, ALogP 0.83, HBA 7, HBD 3, PSA 129.62, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: JPPOAAHOXATZTM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2.31, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)OCCCc1c[nH]cn1
InChIKey: HFDDLRJWDPIVIC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.34, ALogP 3.74, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: VVGXIYVZJGKQDO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1
InChIKey: PKUOXZOMKIZBGX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.36, ALogP 3, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)C(O)CS
InChIKey: VRGMRZYBJKCBRL-ZBCRRDGASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against gelatinase-B (MMP-9).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.54, ALogP 2.5, HBA 5, HBD 4, PSA 91.32, QED 0.52
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1
InChIKey: QNNVSXXEEQBKFA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.31, ALogP 2.18, HBA 5, HBD 2, PSA 110.15, QED 0.46
Compound (SMILES): O=C(NCc1cccc(CNC(=O)OCCCc2c[nH]cn2)c1)OCCCc1c[nH]cn1
InChIKey: ANTZCCLUSVYIOC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 2.85, HBA 6, HBD 4, PSA 134.02, QED 0.32
Compound (SMILES): Cc1cccc(-n2nc3c(N)nc4ccccc4n3c2=O)c1
InChIKey: NTSOBNKXLPFPBT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 291.31, ALogP 1.92, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OCCCc1c[nH]cn1
InChIKey: GJZMTFLOQMQOGJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.18, ALogP 3.35, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: WJGCASKOKIVMPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against Histamine H3 receptor on Synaptosomes from rat cerebral cortex was evaluated
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): O=C(NCC1CCC1)OCCCc1c[nH]cn1
InChIKey: YYJUMVZTBVUQRD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1O
InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 177.16, ALogP 0.6, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)OCCCc1c[nH]cn1
InChIKey: JEGKJVGFTGBOQM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 304.31, ALogP 2.18, HBA 5, HBD 2, PSA 110.15, QED 0.46
Compound (SMILES): O=C(NO)c1ccccc1
InChIKey: VDEUYMSGMPQMIK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 137.14, ALogP 0.81, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)c1ccccc1
InChIKey: VJLNCFYXBMIHAV-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2.83, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])OCCCc1c[nH]cn1
InChIKey: XBICZOLJOWKSHA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1c[nH]cn1
InChIKey: LPMVGZWIQPTEJR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.59, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UNENFDNBTZLJMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.29, ALogP 1.62, HBA 6, HBD 1, PSA 78.21, QED 0.57
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: HAYWSASVPZFTKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards adenosine A1 receptor of bovine brain membrane in presence of [3H]CHA at a concentration of 20 uM
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 307.31, ALogP 1.62, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12
InChIKey: NIZXSXMPQDEUGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 295.28, ALogP 1.75, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: MMPATMDCBUZKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 291.31, ALogP 1.92, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: KGXJHUVXYVKIPB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.31, ALogP 3.29, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): Nc1ccc(CNC(=O)OCCCc2c[nH]cn2)cc1
InChIKey: YLWSHUHEOAKOBV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 1.85, HBA 4, HBD 3, PSA 93.03, QED 0.55
Compound (SMILES): C=CCNC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: DWUAIAOAUXYSMK-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 421.54, ALogP 3.79, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCC(OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
InChIKey: JCBSPQXPBDDSEZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 627.21, ALogP 8.44, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1
InChIKey: XWJGYIXBAWQEBW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2.61, HBA 3, HBD 1, PSA 58.22, QED 0.82
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccccc1
InChIKey: QXZSEJLYYQDPRN-VURMDHGXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit strand transfer of HIV-1 integrase using Mn2+ as a divalent cation source.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.17, ALogP 1.24, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): O=c1n(-c2cccc(F)c2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: PXJDBNRVKHKYTH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 377.42, ALogP 3.92, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): Cc1cccc(-n2nc3c(NC4CCCCC4)nc4ccccc4n3c2=O)c1
InChIKey: AMXKVGAJMUQALJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.46, ALogP 4.09, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: OUTNWGHCZPJTNS-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CC(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: JDAOAIAUVIWPFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.32, ALogP 1.99, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): O=C(O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1
InChIKey: YVMADKYPKNLVGU-BVUBDWEXSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]KA binding to iontropic glutamate receptor 6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.38, ALogP 2.41, HBA 3, HBD 3, PSA 86.63, QED 0.79
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: ZXTQNTHPGKKAHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-HPETE production by rat 5-LO; value ranges from 16-36 nM
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 635.24, ALogP 8.35, HBA 7, HBD 1, PSA 81.51, QED 0.16
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
InChIKey: HTBRQSCIUVUCRL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.4, ALogP 3.29, HBA 6, HBD 1, PSA 81.29, QED 0.52
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: JGLOHIDMAGTNKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 359.43, ALogP 3.78, HBA 6, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: QFQPDPFKUGXQSB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 345.41, ALogP 3.39, HBA 6, HBD 1, PSA 64.22, QED 0.62
Compound (SMILES): O=c1n(-c2ccc(Cl)cc2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: NRFQPBASKWHNSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.88, ALogP 4.43, HBA 6, HBD 1, PSA 64.22, QED 0.56
Compound (SMILES): N#Cc1c(Br)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: VGLVPHRWFSFJJL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67481 nM (pChEMBL 4.171000003814697)
Descriptors: MW 370.16, ALogP -0.74, HBA 9, HBD 4, PSA 150.44, QED 0.54
Compound (SMILES): N#Cc1c(N)n(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: GPEPWIICLLUDAS-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 306.28, ALogP -1.92, HBA 10, HBD 5, PSA 176.46, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: SQVXWIUVAILQRH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): C=CCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: OUTNWGHCZPJTNS-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): C=CCOC(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: JVCNBEKOOOPXNX-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 422.53, ALogP 4.22, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: XLTFNNCXVBYBSX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin) Ser205, Lys207, Hie78, Lys367, Asn75, Ile51, Thr129 residues
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: IYMWLYWBYFPVAA-IHRKKFBRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.54, ALogP 4.44, HBA 4, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: BJIUVEHHZIJOGS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against rabbit kidney aminopeptidase using 10 nM of [3H]Leu-enkephalin as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 280.28, ALogP -0.06, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIKey: GVBPRTLYHQOKRI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory potency against neutral endopeptidase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 266.25, ALogP -0.45, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: YZQRAQOSAPWELU-UHFFFAOYSA-O
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit cell line with SCF (kit-ligand)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 277.35, ALogP 3.62, HBA 1, HBD 2, PSA 39.9, QED 0.47
Compound (SMILES): COc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: ZYQXVDBRPIHOGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.46, ALogP 4.51, HBA 5, HBD 1, PSA 55.24, QED 0.88
Compound (SMILES): O=c1n(-c2cccc(F)c2)nc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: VPJSDBCWKVHQQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 363.4, ALogP 3.53, HBA 6, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): Cc1cccc(-n2nc3c(NC4CCCC4)nc4ccccc4n3c2=O)c1
InChIKey: WITWYNVZVUALQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 359.43, ALogP 3.7, HBA 6, HBD 1, PSA 64.22, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(=O)CC1
InChIKey: RJSMFDVWSTTYQJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 (unknown origin) expressed in CHO cells incubated for 10 mins by 86Rb+ efflux assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.42, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: QKNDCRMJDZLFEG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant CYP19A1 (unknown origin) using dibenzylfluorescein as substrate incubated for 30 mins in presence of NADPH by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2ccccc12
InChIKey: BUEVXCMRYKDSMY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase
Measurement: IC50 = 27650 nM (pChEMBL 4.559999942779541)
Descriptors: MW 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): CNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: AREGPDFKGNNJAE-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OPHKKQQCOYMLPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): C[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: FLLOWHGYYIGHGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.53, ALogP 4.24, HBA 5, HBD 1, PSA 69.07, QED 0.82
Compound (SMILES): CC[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: CHEJRRFLVQYEME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.55, ALogP 4.63, HBA 5, HBD 1, PSA 69.07, QED 0.8
Compound (SMILES): COc1cccc2oc(-c3ccccc3)cc(=O)c12
InChIKey: XRQSPUXANRGDAV-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 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): C=CCNC(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: DWUAIAOAUXYSMK-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.54, ALogP 3.79, HBA 3, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc(CC(C)N)cc1
InChIKey: NEGYEDYHPHMHGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): COc1cccc(CC(C)N)c1
InChIKey: VEJWNIYARKAHFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): O=CN(O)CC(Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: XWNIIJNUTOPWBP-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin using 2-furylacryloyl-Gly-Leu-NH2 as substrate at pH 7.2
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 280.28, ALogP -0.11, HBA 4, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: ITKSAJKSHOIQGV-FQXDTITESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.76, ALogP 4.05, HBA 6, HBD 4, PSA 104.37, QED 0.16
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIKey: RXAQDNHMCJIVSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 337.4, ALogP 4.37, HBA 6, HBD 0, PSA 63.98, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)ccc12
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 > 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1c(C(C)(C)C)cc(-c2nnc(SC)s2)cc1C(C)(C)C
InChIKey: MPSSPWJTHOFOCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.55, ALogP 5.53, HBA 5, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O
InChIKey: MYNMGQGXYYHMEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 322.5, ALogP 4.79, HBA 5, HBD 2, PSA 46.01, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)CS)C(C)(C)C
InChIKey: UOLDAWOAHWACHY-FRRDWIJNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.51, ALogP 1.61, HBA 4, HBD 4, PSA 78.43, QED 0.51
Compound (SMILES): CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: PLGLAJLBAYJKAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.46, ALogP 4.76, HBA 5, HBD 1, PSA 59.15, QED 0.81
Compound (SMILES): CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: ZWDYAHGBOJEURS-GDBMZVCRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 372.58, ALogP 3.13, HBA 4, HBD 3, PSA 75.27, QED 0.36
Compound (SMILES): CNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: AREGPDFKGNNJAE-RXAXNXDRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of DiTc binding to Kv1.3 channel in human brain membranes
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 396.49, ALogP 3.66, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): CCCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: PTKLUXXBNIMDJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.51, ALogP 5.54, HBA 5, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): CCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: RNZOILMUIJSTSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.49, ALogP 4.9, HBA 5, HBD 1, PSA 55.24, QED 0.87
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)CS)CC(C)C)C(C)(C)C
InChIKey: SPVUAASKZWLIQS-DGCLKSJQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 330.49, ALogP 1.81, HBA 4, HBD 3, PSA 75.27, QED 0.59
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(O)c12
InChIKey: IYBLVRRCNVHZQJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@@H](O)CS)C(C)(C)C
InChIKey: UOLDAWOAHWACHY-JHJVBQTASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.51, ALogP 1.61, HBA 4, HBD 4, PSA 78.43, QED 0.51
Compound (SMILES): O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO
InChIKey: NWQRLSJFUHYIFW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Compound was evaluated for the time-dependence inhibition of MAO-B at 20 minutes pre-incubation periods
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 312.32, ALogP 2.07, HBA 6, HBD 1, PSA 77.49, QED 0.75
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)sc1=O
InChIKey: GJNPAEKHAXQRGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.4, ALogP 3.46, HBA 6, HBD 0, PSA 67.91, QED 0.69
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: FVYXIJYOAGAUQK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear leukocytes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: OMICQBVLCVRFGN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: PNKICJSNJYXQOE-OWCLPIDISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 374.59, ALogP 2.92, HBA 4, HBD 4, PSA 78.43, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-ZYHUDNBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(SCc3ccccc3)s2)cc(C(C)(C)C)c1O
InChIKey: RMLBGVSSTKYBJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.62, ALogP 6.8, HBA 5, HBD 1, PSA 46.01, QED 0.48
Compound (SMILES): COc1ccccc1CC(C)N
InChIKey: VBAHFEPKESUPDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 165.24, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
InChIKey: RBWUKXWSNXXLOG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity on rat brain MAO-B.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.34, ALogP 3, HBA 6, HBD 0, PSA 81.05, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccccc12
InChIKey: VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1
InChIKey: MIOCGGZLPFHSEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.49, ALogP 5.15, HBA 5, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): COC(=O)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: PJQDPHPMGRNPKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 408.59, ALogP 5.16, HBA 7, HBD 1, PSA 72.31, QED 0.54
Compound (SMILES): CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: XYNOMYGVSOXKJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.55, ALogP 5.62, HBA 5, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
InChIKey: PAGLSWGGXPHWJN-DBSNRUDNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.78, ALogP 3.84, HBA 6, HBD 5, PSA 107.53, QED 0.14
Compound (SMILES): CCCCCCC[C@H](C[C@@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: PNKICJSNJYXQOE-BZUAXINKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, gelatinase-B
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.59, ALogP 2.92, HBA 4, HBD 4, PSA 78.43, QED 0.31