lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O
InChIKey: OJVLTRBLPKFAOC-VWNXMTODSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 440.54, ALogP 3.53, HBA 3, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1NC(=O)OC(C)(C)C
InChIKey: UEBZJKSEKXSFTN-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.55, ALogP 3.04, HBA 9, HBD 3, PSA 177.41, QED 0.25
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(Sc5ccccc5)cn34)n2)cc1
InChIKey: AKKYFIFRTKACRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.65, ALogP 4.61, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(C#N)cn34)n2)cc1
InChIKey: OQUMUPWXLNHMSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 449.5, ALogP 2.33, HBA 9, HBD 2, PSA 134.3, QED 0.39
Compound (SMILES): O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21
InChIKey: URFCJEUYXNAHFI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)O)cc1
InChIKey: KDJACZLQRYCPOD-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.43, ALogP 2.28, HBA 6, HBD 2, PSA 146.92, QED 0.51
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: HXEMIYGPQJHYER-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.85, ALogP 2.62, HBA 6, HBD 2, PSA 146.92, QED 0.5
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIKey: XCJWEWPKGHAOBZ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.51, ALogP 3.61, HBA 7, HBD 2, PSA 156.15, QED 0.43
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCNCC1
InChIKey: WBQUFHUILUVRPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.45, ALogP 2.49, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(C(C)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: AZBTYTBTYGPQFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.63, ALogP 4.84, HBA 4, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): Ic1c(NC2=NCCN2)ccc2nccnc12
InChIKey: YYTGOWDNUUXBGS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 339.14, ALogP 1.61, HBA 5, HBD 2, PSA 62.2, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: XQCLVUBIKNBRPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 582.78, ALogP 9.53, HBA 7, HBD 2, PSA 98.36, QED 0.1
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: NHPBDFAJJFWJJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 412.6, ALogP 4.53, HBA 4, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: FMPMGHMTDYQHRH-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.4, ALogP 1.38, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): CCCCCCCCCCCCOc1c(OC)cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: YSMZPOWWNVGFCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.62, ALogP 7.19, HBA 7, HBD 2, PSA 98.36, QED 0.17
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: SBAIIMSDOQZSFY-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 464.28, ALogP 2.69, HBA 7, HBD 3, PSA 150.08, QED 0.32
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccs1
InChIKey: YUIYGHKRQOONHJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 385.42, ALogP 1.74, HBA 7, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(C)(=O)=O
InChIKey: CPSSEDFOUMPKMR-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.32, ALogP 0.25, HBA 6, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): CCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: QUVUDKJWDNXENX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.59, ALogP 6.89, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UTERPWJSMDDIGY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Cl
InChIKey: RSELNDABAZLYST-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.66, ALogP 1.95, HBA 6, HBD 2, PSA 129.85, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](N)CSSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KKTXISFUUUAHPL-HOSDHGKZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1046.28
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: ZYESGPQRGYSCFE-SXOXXYQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for its binding affinity against CHO cells transfected with cloned human Opioid receptor mu 1 by displacing [3H]DAMGO
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 457.57, ALogP 3.07, HBA 5, HBD 4, PSA 94.74, QED 0.48
Compound (SMILES): CCCCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CCCC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: CQORGNMKPNEUQR-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 728.94, ALogP 6.67, HBA 7, HBD 6, PSA 173.41, QED 0.07
Compound (SMILES): CC(C)(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(C(C)(C)C)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: LDGYHSNFNKEYMA-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 728.94, ALogP 6.58, HBA 7, HBD 6, PSA 173.41, QED 0.1
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1F
InChIKey: ZYDZUSKTYDKDEA-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.32, ALogP 3.38, HBA 4, HBD 2, PSA 112.78, QED 0.59
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC/C=C/c4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: ZUXJJYAWLKZHSP-XICQMFTFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for FK506 binding protein 12 using [3H]-dihydro FK-506 radioligand was determined
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 908.18, ALogP 7.21, HBA 12, HBD 2, PSA 167.36, QED 0.14
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCc4nc(-c5ccccc5)c[nH]4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: CJZYWDNEPXNCOT-ZFNFJPMHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for FK506 binding protein 12 using [3H]-dihydro FK-506 radioligand was determined
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 948.21, ALogP 7.09, HBA 13, HBD 3, PSA 196.04, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CSSC1(C)C
InChIKey: QJVZOYUYUOLRBT-PQBVLFSCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1193.42
Compound (SMILES): CCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: APJRMVGTJBFYKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.4, ALogP 4.07, HBA 7, HBD 2, PSA 98.36, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: ZHCZHHZVHLULKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 554.72, ALogP 8.75, HBA 7, HBD 2, PSA 98.36, QED 0.11
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)NCc1ccccc1
InChIKey: DJTULQZWVZEGBV-INIZCTEOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 2.74, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2cccnc12
InChIKey: WKAXMHRUZCQWFT-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.43, ALogP 2.81, HBA 6, HBD 1, PSA 130.71, QED 0.46
Compound (SMILES): CN(C(=O)c1cc2ccccc2[nH]1)C1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: YRYAWQYFBMYJNY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 408.46, ALogP 4.06, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CCCCCCCCCCCCOc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: HFUXXIGRYAWADS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.62, ALogP 7.19, HBA 7, HBD 2, PSA 98.36, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: LOXZEOGUUUPXNH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.64, ALogP 7.67, HBA 7, HBD 3, PSA 109.36, QED 0.13
Compound (SMILES): CCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: CUEZEILEPKMIPO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.54, ALogP 6.1, HBA 7, HBD 3, PSA 109.36, QED 0.22
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2ccccc12
InChIKey: UOZZLWSDRARHOW-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.45, ALogP 2.83, HBA 6, HBD 2, PSA 129.85, QED 0.34
Compound (SMILES): CCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: IRXROGKPJLKWTN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.64, ALogP 6.85, HBA 9, HBD 0, PSA 110.5, QED 0.11
Compound (SMILES): CCCCCCCCCCCCOc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC
InChIKey: WARYJPIBPQKRTF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.59, ALogP 6.89, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: DSLMZQZBBBPSQU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.33, ALogP 2.95, HBA 5, HBD 1, PSA 117.82, QED 0.23
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F
InChIKey: KQMMVXQYHJCVCO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.29, ALogP 1.14, HBA 6, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): Clc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: VJQWCCBDYLTRPZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 247.69, ALogP 1.65, HBA 5, HBD 2, PSA 62.2, QED 0.8
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1
InChIKey: LOWGOAQVGBZRCX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.78, ALogP 3.76, HBA 4, HBD 2, PSA 112.78, QED 0.59
Compound (SMILES): O=C1NCCN1CCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: ZDCOOXILRWCBLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.37, ALogP 0.61, HBA 3, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: XQBHGEPYNJQCEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.55, ALogP 4.4, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ccccc12
InChIKey: NUXMVQKNCWNWJT-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.4, ALogP 4.26, HBA 4, HBD 2, PSA 112.78, QED 0.48
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-DQEYMECFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat hippocampal membranes using [3H]prazosin as radioligand
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: NVGAHZIIMBGMBF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.87, ALogP 4.51, HBA 3, HBD 3, PSA 86.35, QED 0.43
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: VFZIJJKDJJPVIT-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.52, ALogP 2.9, HBA 7, HBD 2, PSA 133.09, QED 0.29
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UUFRWVLIBJGMOX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.45, ALogP 2.83, HBA 6, HBD 2, PSA 129.85, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)O)cc1NC(=O)OC(C)(C)C
InChIKey: JJKWEWOYWUREPF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509.54, ALogP 3.61, HBA 8, HBD 2, PSA 165.38, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)O)cc1
InChIKey: LXVDOBJXUWEMMU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.41, ALogP 2.27, HBA 6, HBD 1, PSA 127.05, QED 0.54
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: YYVYYZKXBIBOOF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.86, ALogP 2.04, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1
InChIKey: LPWCNNQIMBYXCE-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.8, ALogP 3.18, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): O=C(NCCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: JVCKKWZCSIKZIY-PMERELPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 520.68, ALogP 5.13, HBA 2, HBD 3, PSA 77.23, QED 0.32
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(OP(=O)(O)O)c4)c3O)cc2c1
InChIKey: POVFJRKQEYTKEW-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity for factor VIIa/TF
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 481.4, ALogP 3.59, HBA 5, HBD 7, PSA 189.95, QED 0.12
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(OC)c1OCCC(C)C
InChIKey: DCJVXZFWROZPAA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.43, ALogP 4.31, HBA 7, HBD 2, PSA 98.36, QED 0.57
Compound (SMILES): CC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(CCO)CC1
InChIKey: QYBDNKCNIXORPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.51, ALogP 2.19, HBA 5, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: RLTPZUSUQSRDNG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.67, ALogP 7.97, HBA 7, HBD 2, PSA 98.36, QED 0.14
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N(Cc1ccccc1[N+](=O)[O-])C(C)C(=O)O
InChIKey: QKEABWMXCZSQTI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.43, ALogP 2.28, HBA 6, HBD 2, PSA 146.92, QED 0.51
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QHGJKFDEUSXYAA-DVJKSYSRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1123.37
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(F)ccc2[nH]1
InChIKey: BREILUJQHRSCPS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.41, ALogP 3.99, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: FCBFFODEEMUOND-PMERELPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 520.68, ALogP 5.43, HBA 2, HBD 2, PSA 68.44, QED 0.36
Compound (SMILES): CCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: OUYQJEBJDOVDIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.48, ALogP 5.32, HBA 7, HBD 3, PSA 109.36, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: GRCAJEWCJFPPOS-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of cloned human NK2 (Neurokinin 2) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.62, ALogP 5.41, HBA 2, HBD 3, PSA 77.23, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
InChIKey: MNLYMKCSPADTAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 8.45, HBA 7, HBD 3, PSA 109.36, QED 0.11
Compound (SMILES): CCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: ZLYYVYZJCKQQNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.47, ALogP 4.51, HBA 9, HBD 0, PSA 110.5, QED 0.25
Compound (SMILES): CCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: HLODOMVWBMXYIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.5, ALogP 4.9, HBA 9, HBD 0, PSA 110.5, QED 0.23
Compound (SMILES): CCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: RDSMTNKWYACDBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.53, ALogP 5.29, HBA 9, HBD 0, PSA 110.5, QED 0.2
Compound (SMILES): CCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: LPJVXLFNOCNRJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.43, ALogP 4.46, HBA 7, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): CCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC
InChIKey: CVNGMEYHKCVXMF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.4, ALogP 4.07, HBA 7, HBD 2, PSA 98.36, QED 0.47
Compound (SMILES): CCN(CC)c1nc2cc(F)c(F)cc2n2cnnc12
InChIKey: WQYBDZSEXNHBSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.28, ALogP 2.4, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): CCc1nnc2c(NC(C)C)nc3c(Cl)cccc3n12
InChIKey: QIFABXNPMWWNLY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.77, ALogP 3.31, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CCNc1nc2ccc(OC)cc2n2c(CC)nnc12
InChIKey: JYFWKNBGVIYWRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 271.32, ALogP 2.28, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CC(C)c1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(C(C)C)n1
InChIKey: VPUJKJRJKWOLMV-JFKVGHNISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 728.01, ALogP 4.64, HBA 9, HBD 3, PSA 141.17, QED 0.27
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: HXBFUQHTZDAGMI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.39, ALogP 2.11, HBA 6, HBD 2, PSA 146.92, QED 0.51
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccccc1
InChIKey: LMDWPERANMECHL-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.4, ALogP 1.97, HBA 6, HBD 2, PSA 146.92, QED 0.53
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1
InChIKey: QPYADAWVHSYPCN-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.34, ALogP 2.66, HBA 5, HBD 3, PSA 124.81, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N(Cc1ccccc1[N+](=O)[O-])C(C)C(=O)NO
InChIKey: RRBIAAODSGBKRW-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.45, ALogP 1.7, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1
InChIKey: VAUNMPCWUSQTEF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 436.45, ALogP 1.7, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): Brc1c(NC2=NCCO2)ccc2nccnc12
InChIKey: HBHGSUXQIQVLPX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 293.12, ALogP 2.19, HBA 5, HBD 1, PSA 59.4, QED 0.88
Compound (SMILES): CN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-QUCCMNQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(OC)c1OC
InChIKey: UJEJKGCTUWVBRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.7
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1N
InChIKey: MTCKAXZMLFVTCH-YDXAKCMFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 960.19, ALogP -2.56, HBA 15, HBD 13, PSA 365.31, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c1OC
InChIKey: DCJAEHATBCFOFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 666.85, ALogP 9.97, HBA 9, HBD 0, PSA 110.5, QED 0.06
Compound (SMILES): CCNc1nc2ccc(F)cc2n2c(CC)nnc12
InChIKey: GFKJZJPRZMGCJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 259.29, ALogP 2.41, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1ccc(CC2=NCCN2)c(C)c1OCc1ccccc1
InChIKey: LIJQMQALAJSPSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 3865 nM (pChEMBL 5.409999847412109)
Descriptors: MW 294.4, ALogP 3.43, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccccc2I)N=C(c2ccccc2F)c2ccccc21
InChIKey: NFWIPCKQRRCBGC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.31, ALogP 4, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIKey: VZSPHGCBTKXLMY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 470.46, ALogP 3.33, HBA 4, HBD 3, PSA 114.86, QED 0.42
Compound (SMILES): Cc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(C)n1
InChIKey: IGLANKMNHXWSAF-PCYHVKPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 671.91, ALogP 3.01, HBA 9, HBD 3, PSA 141.17, QED 0.33
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](CCc3ccccc3)C(=O)N(C)Cc3ccccc3)CC2)c2ccccc21
InChIKey: LVEVJTCPEKIPCM-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 542.75, ALogP 5.49, HBA 4, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: LXSYDFHVDJQICK-LJAQVGFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.65, ALogP 5.09, HBA 2, HBD 3, PSA 77.23, QED 0.34
Compound (SMILES): CN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BOFPIRRSGDHUCZ-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CC(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)CSSC1(C)C
InChIKey: JSAVUDGQKSHCOP-MFZPSMAJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1002.23
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1
InChIKey: SOUDBMPGSXOWTG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 361.33, ALogP 3.24, HBA 4, HBD 2, PSA 112.78, QED 0.61
Compound (SMILES): Cc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1
InChIKey: NIGQODFLJMCYDF-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 644.78, ALogP 4.6, HBA 7, HBD 6, PSA 173.41, QED 0.14
Compound (SMILES): Cc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(C)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: GWGPTSIQUUQYEQ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 644.78, ALogP 4.6, HBA 7, HBD 6, PSA 173.41, QED 0.14
Compound (SMILES): Cc1cc(C)cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(C)cc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1
InChIKey: XEZWGCBUEIJERI-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 672.83, ALogP 5.22, HBA 7, HBD 6, PSA 173.41, QED 0.13
Compound (SMILES): CCc1ccc(CC2=NCCN2)cc1
InChIKey: RQZDQTLQMUSIIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 188.27, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): Cc1cc(C(C)C)cc(C)c1CC1=NCCN1
InChIKey: NTSMKZTVZAMTDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 230.35, ALogP 2.97, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc2ccccc2[nH]1
InChIKey: PQCDUNADCLPZMS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 394.43, ALogP 3.71, HBA 3, HBD 3, PSA 86.35, QED 0.49
Compound (SMILES): CC12CCCC=C1CCC1C2CCC2(C)C1CC[C@@H]2O
InChIKey: PTPHNYFLJRHMHK-YDJBNQETSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 274.45, ALogP 4.7, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3n2C)N=C(c2ccccc2F)c2ccccc21
InChIKey: OIVTVLWHNZZBJN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity against cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 440.48, ALogP 3.89, HBA 4, HBD 1, PSA 66.7, QED 0.53
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2cccnc12
InChIKey: UPOQKNRTSRRUGU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.44, ALogP 2.23, HBA 7, HBD 2, PSA 142.74, QED 0.33
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: DBGOIFJIQXMMCW-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.38, ALogP 3.28, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)O)cc1
InChIKey: QOVYJOUFSXOMCC-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.43, ALogP 2.22, HBA 6, HBD 2, PSA 146.92, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3ccccc32)CCCCC1
InChIKey: UWZBIKDYMUJFTN-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 696.74, ALogP 1.75, HBA 7, HBD 7, PSA 221.95, QED 0.09
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N(CCO)CCO)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: MGNJJVZDJBRXRB-AUWJEWJLSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 562.24, ALogP 2.39, HBA 6, HBD 4, PSA 127.17, QED 0.38
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIKey: XKTUKRBLWOHYIL-MLPAPPSSSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of human ULK1 by discoverX kinome scan assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.22, ALogP 5.02, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(Cl)c1
InChIKey: PFYNLXMDGKPGAM-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 377.78, ALogP 3.76, HBA 4, HBD 2, PSA 112.78, QED 0.59
Compound (SMILES): O=C1NCCN1CCN1CCN(C(=O)c2ccccc2)CC1
InChIKey: ICPKTAVYZBVYRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 0.47, HBA 3, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): CCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: ZQHWCROOUMKOGV-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 672.83, ALogP 5.11, HBA 7, HBD 6, PSA 173.41, QED 0.12
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ZPBORDAMPZTCSL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.49, ALogP 4.03, HBA 3, HBD 3, PSA 86.35, QED 0.45
Compound (SMILES): CCCCCCCC[C@@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
InChIKey: UYZADDOVTMAOQB-QTOSTRNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 386.66, ALogP 7.68, HBA 1, HBD 1, PSA 20.23, QED 0.35
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1c[nH]c2ccccc12
InChIKey: DRKCUHAYMQLCBR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.43, ALogP 3.71, HBA 3, HBD 3, PSA 86.35, QED 0.49