lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1CCc2nc(N)sc2CC1
InChIKey: DHSSDEDRBUKTQY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosupride from human recombinant dopamine D3 receptor expressed in CHO cells incubated for 30 mins by competitive radioligand binding analysis
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 209.32, ALogP 1.31, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3cc12
InChIKey: PQKRMMHNSGWERE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.53, ALogP 5.33, HBA 4, HBD 2, PSA 53.18, QED 0.4
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c12
InChIKey: CPRASSMXAHKLHY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.53, ALogP 5.34, HBA 4, HBD 3, PSA 64.18, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)c1ccccc1
InChIKey: YPHZFHQBHSELGO-QUCCMNQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.48, ALogP 2.12, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](N)C1=O)C2
InChIKey: HZOFQKPYJBCUGC-ZLBHQKHFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.68, ALogP 2.58, HBA 5, HBD 1, PSA 100.78, QED 0.64
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-DYVFJYSZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant matrix metalloprotease-3 (Stromelysin) at 100 uM
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)NO)c1ccccc1
InChIKey: KEPYRBFIGNMAQF-MJGOQNOKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.45, ALogP 1.73, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): O=C1C2C=Nc3ccccc3C2=NN1c1ccc(Cl)cc1
InChIKey: XJMIBNLJFYSGAR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.73, ALogP 3.42, HBA 3, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)c1ccccc1
InChIKey: GJLVFYXHGPXLCC-QUCCMNQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.54, ALogP 3.24, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C1CCCCC1
InChIKey: YOZKFIDLBXLPFF-HIFRSBDPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against Matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 341.45, ALogP 1.36, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCCO)C1=O)C2
InChIKey: YVPLEKKFJVTDEX-ZIJMMUQSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 543.73, ALogP 2.2, HBA 6, HBD 2, PSA 107.02, QED 0.51
Compound (SMILES): CN(CCCCCc1ccccc1)CCc1ccccc1
InChIKey: VQMJJSGEAGSUQO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CCCNC1=O
InChIKey: PCNNSTOCKCFRQQ-AXGUWQFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1502.83
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CCNC1=O
InChIKey: ATJBGHAJWAUIGB-HUCZMNRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1488.8
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CNC1=O
InChIKey: HVGDKOWJKJGQMG-QUHQWUQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1474.77
Compound (SMILES): NC(=O)c1cnccn1
InChIKey: IPEHBUMCGVEMRF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 123.11, ALogP -0.42, HBA 3, HBD 1, PSA 68.87, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: HYYWWTBQBYRRBU-JDLVMGNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 364.47, ALogP 1.5, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCC(=O)O)C1=O)C2
InChIKey: HFVIDAPKPRNJMA-XZYVEEPOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 557.71, ALogP 2.29, HBA 6, HBD 2, PSA 124.09, QED 0.49
Compound (SMILES): O=C1C2C=Nc3ccccc3C2=NN1c1ccccc1
InChIKey: QUUNMICPMYIHFS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 261.28, ALogP 2.77, HBA 3, HBD 0, PSA 45.03, QED 0.78
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1
InChIKey: SUMJIRWVRLNWLA-JSGCOSHPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 306.43, ALogP 1.65, HBA 3, HBD 2, PSA 49.41, QED 0.81
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: JHCMKBIVEGOTFQ-YWQJXVSHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.49, ALogP 2.26, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: BZKIFDAXWHHTOV-VSTJFYFISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 392.52, ALogP 2.13, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)CCc1ccccc1
InChIKey: HOCLSNFCNBRARL-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 506.62, ALogP 3.16, HBA 5, HBD 5, PSA 115.73, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: BNGRDHDSJCPWEL-YVZMLIKISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 378.49, ALogP 1.74, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)(NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: CHSCJXNVJAAEBR-LOACHALJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 378.49, ALogP 1.89, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): c1ccc(CCCCNCCc2ccccc2)cc1
InChIKey: HMGFNEMDDFFJES-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: GBWRFRNRTHKYGC-WMMJVZBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1605.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SXKHDZYFPQAXJB-FIKYEUOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1588.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HQGLMUPOASCLOC-GAFYAZJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1560.83
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MTKHCWOAKCMHFF-ZCPGHIKRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 410.54, ALogP 1.99, HBA 5, HBD 5, PSA 115.73, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: LHMNUSUGJQMNHO-ZEWNOJEFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.58, ALogP 2.58, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): c1ccc(CCCCCNCCCCc2ccccc2)cc1
InChIKey: MCHNAMHZOXSXOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain, using [3H]DTG as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.47, ALogP 5.01, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: IJDRKLVIHFOAFT-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 458.58, ALogP 2.58, HBA 5, HBD 5, PSA 115.73, QED 0.33
Compound (SMILES): CC(c1ccccc1)[C@H](S)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)O)C(C)C
InChIKey: YKQSSOWYIDRAAP-ZWBPCXSVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.55, ALogP 2.7, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): CC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12
InChIKey: LSGNKLDHMQVTEK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonistic activity was evaluated in terms of inhibition of Retinoic acid receptor beta transactivation by ATRA (50 nM); Not detectable
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.52, ALogP 7.39, HBA 2, HBD 2, PSA 65.98, QED 0.3
Compound (SMILES): O=C(O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: GLZJSUIJGPCQEO-SDHOMARFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.62, ALogP 3.04, HBA 5, HBD 4, PSA 104.73, QED 0.27
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: KIMKJXCMBALPEJ-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.42, ALogP 2.34, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](NCc3ccccc3)C1=O)C2
InChIKey: JOVKHEYTKHUNSK-YWQDGQPLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 589.8, ALogP 4.41, HBA 5, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): COC(=O)CNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: HLIODYUQUXQMIR-GHKHIRBOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 571.74, ALogP 2.38, HBA 7, HBD 1, PSA 113.09, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MHZKLGWFMJFBSS-ODMWZFNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1562.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PCCFTXSJJFHTKK-ONRJLGDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]DAMGO using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1492.79
Compound (SMILES): NCCCCNCCCN
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 145.25, ALogP -0.34, HBA 3, HBD 3, PSA 64.07, QED 0.43
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: XSZBFGPCIQODHJ-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.57, ALogP 2.77, HBA 4, HBD 4, PSA 95.5, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: GIVBBFGMRNXKPE-HJOGWXRNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 492.6, ALogP 2.77, HBA 5, HBD 5, PSA 115.73, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIKey: CNILVMARPONFBX-WBAXXEDZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.5, ALogP 1.84, HBA 4, HBD 4, PSA 95.5, QED 0.48
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)O
InChIKey: FBACPQRDRHZPJR-ONGXEEELSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 310.38, ALogP 0.23, HBA 4, HBD 4, PSA 95.5, QED 0.54
Compound (SMILES): CC(C)CC(=O)c1c(O)cc(O)c(C(=O)CC(C)C)c1O
InChIKey: FKOJGSQCIDUOCC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.35, ALogP 3.26, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VHMOHBHADBLFMA-MQYZGGMBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 2.
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 594.71, ALogP 2.92, HBA 7, HBD 4, PSA 165.92, QED 0.16
Compound (SMILES): CC1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O
InChIKey: RJURFGZVJUQBHK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 1255.44
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccccc1
InChIKey: ZYBBRENHAKGOFT-FMZMAZTESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 2.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 573.76, ALogP 4.08, HBA 7, HBD 3, PSA 144.66, QED 0.2
Compound (SMILES): CC1OC(O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5C3(CCN4C)[C@H]2O6)C(O)C(O)C1O
InChIKey: RTCDNZWWJOWUPJ-MIGXOIDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.49, ALogP 0.05, HBA 8, HBD 4, PSA 111.85, QED 0.49
Compound (SMILES): c1ccc2c(N3CCNCC3)cccc2c1
InChIKey: VNICFCQJUVFULD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): c1ccc2cc(N3CCNCC3)ccc2c1
InChIKey: LWLBVIFUVSUSAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1
InChIKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to Magnetospirillum gryphiswaldense cereblon isoform 4 Y101F mutant by FRET assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 99.09, ALogP -0.58, HBA 2, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Blockage of Nicotinic acetylcholine receptor alpha-7 noncompetitively in hippocampal primary cultures
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JVOGASLNIGJLLS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity towards angiotensin-1 receptor to displace 125I[Sar,Ile] from rabbit adrenal tissue preparation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 634.68, ALogP 6.23, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KRVMLPUDAOWOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for the binding affinity to hippocampus striatal membranes at 5-hydroxytryptamine 1A receptor binding site by using [3H]-8-OH- DPAT as a radioligand.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BDKPVZLOOWYKEV-GIQPFHSMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X in an enzyme inhibition assay.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 492.6, ALogP 2.67, HBA 6, HBD 3, PSA 139.57, QED 0.26
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): c1nc(CC2CCNCC2)c[nH]1
InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: AOGYJTPQNKQETC-KCHLEUMXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 635.76, ALogP 3.45, HBA 6, HBD 6, PSA 178.72, QED 0.15
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: HXUFSIDDYWPGJO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.45, ALogP 4.78, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): c1ccc(CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: JWQSCIOWKPWNLB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.48, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: FKVJGSPOLUAUNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 279.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 5 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DWXCNNUZEBMCMR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibitory activity against Angiotensin II receptor, type 1 binding
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 519.53, ALogP 5.29, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 10 mins by fluorescent-based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)OC2)cc1
InChIKey: INRQTVDUZFESAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against cyclooxygenase-2 in human whole blood assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.34, ALogP 2.84, HBA 4, HBD 0, PSA 60.44, QED 0.8
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-GDLCADMTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against cyclooxygenase-2 in human whole blood assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: Phosphodiesterase 3A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9XSW7
Assay: Inhibition of cGMP-inhibited phosphodiesterase from porcine coronary arteries
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(O)OC2=O)cc1
InChIKey: ILRGQKBXWMOPOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.47, ALogP 3.39, HBA 5, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): CC1(O)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: XEZLBSOUHPGMPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.38, ALogP 2.41, HBA 5, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): CC1(O)OC(=O)C(c2ccsc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: IJCAHTOZDZAWMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 2.33, HBA 6, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC1(OCC(F)(F)F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VHAKQCXBMKLGNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.52
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(F)c(Cl)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OQDKPQRAGXTOIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 396.82, ALogP 3.06, HBA 5, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): CC1(O)OC(=O)C(c2cc3ccccc3s2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: IJJFJQXHOVQXGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 3.48, HBA 6, HBD 1, PSA 80.67, QED 0.68
Compound (SMILES): CC1(O)OC(=O)C(c2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KRTQGUUHKYUHLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 1 in the sensitive U937 microsome assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.37, ALogP 2.54, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: JDNSAFIIOVPTOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 204.22, ALogP 2.42, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: GXFXMBTYRNXLMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O
InChIKey: LVUUTOUXLZZNQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O
InChIKey: HQTNJPCZUQAYAB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 330.41, ALogP 3.96, HBA 6, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: PDBHRMUGMOPNOC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.34, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: JMJKKHVSMQBPSU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.31, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c3)cnc2n1
InChIKey: OSRHQFAITKCASI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase in HeLa cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.41, ALogP 0.38, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3F)cnc2n1
InChIKey: SGJMILOGOMOIPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase in HeLa cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.41, ALogP 0.38, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): Cc1c(C)c2ccc(O)cc2oc1=O
InChIKey: QEEXKPYVMOIPKR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 190.2, ALogP 2.12, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): CN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MJZQRNCUULBFRH-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membrane
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.34, ALogP 2.43, HBA 4, HBD 3, PSA 69.72, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: MFKKKXUEHHEZCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 3.32, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2oc1=O
InChIKey: FMWFBKVHLXWFOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.36, ALogP 3.18, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): NC1(C(=O)O)CCc2cc(P(=O)(O)O)ccc21
InChIKey: ZNQZXIHSJUDIKL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 257.18, ALogP -0.33, HBA 3, HBD 4, PSA 120.85, QED 0.54
Compound (SMILES): Cc1c(C)c2ccc(OS(C)(=O)=O)cc2oc1=O
InChIKey: FOFLTCHJLCTGDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.29, ALogP 1.75, HBA 5, HBD 0, PSA 73.58, QED 0.61
Compound (SMILES): CN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: YBEUIAYJOLGULC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membrane
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 285.32, ALogP 2.99, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN1CCc2cc(Br)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SETZXJXEHHDPBP-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radioligand
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 346.22, ALogP 3.61, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl
InChIKey: ABTXGJFUQRCPNH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 235.33, ALogP 1.34, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cn1
InChIKey: JZXRLKWWVNUZRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in H2O2 production preincubated for 30 mins followed by p-tyramine substrate addition measured after 30 mins by amplex red reagent based fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 199.64, ALogP 0.42, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: ARPIRHYHUOOCNG-SFYZADRCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 245.29, ALogP 0.9, HBA 4, HBD 1, PSA 64.59, QED 0.74
Compound (SMILES): Ic1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: DCQNAFOCXVCDLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: RDZZJAYBTFSBNH-BDAKNGLRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.34, ALogP 1.54, HBA 4, HBD 1, PSA 64.59, QED 0.89
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RSUVYMGADVXGOU-BUHFOSPRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]INBMeO from human 5HT2A receptor expressed in human A549 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: WZHJKEUHNJHDLS-QTGUNEKASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OCTADEKBEAHCGJ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.27, ALogP 2.58, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): O=C1CCCCCCC1
InChIKey: IIRFCWANHMSDCG-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 126.2, ALogP 2.3, HBA 1, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): CC(C)CCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: LJFIYGMHKTXCBP-MNOVXSKESA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.39, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): CCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DYIUKMSMAJWWAT-NEPJUHHUSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.42, ALogP 2.72, HBA 4, HBD 1, PSA 64.59, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: UBHKJRYGKOSQDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 3.88, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COC(=O)CN(CCCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: MGZUYPJNZCAWET-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was tested for the inhibition of serine protease factor VIIa enzyme.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.59, ALogP 2.9, HBA 6, HBD 3, PSA 139.57, QED 0.23
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OWYXLMBYROZKCG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 535.58, ALogP 2.35, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): CCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: MDOGBVLWCBWUMC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 495.4, ALogP 3.88, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LVEDGSIMCSQNNX-INIZCTEOSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 337.3, ALogP 3.17, HBA 3, HBD 2, PSA 66.4, QED 0.84