lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C(F)(F)F)CC2)c2ccc(C)cc2)cc1
InChIKey: ORUJCINTLKUHJM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 533.64, ALogP 6.52, HBA 3, HBD 1, PSA 56.13, QED 0.34
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIKey: DPSADWBPDLMTOY-BCDMVZSVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 10)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 593.61, ALogP 2.45, HBA 9, HBD 3, PSA 161.63, QED 0.21
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)c(C)cn2Nc1ccncc1F
InChIKey: GUHMRCCRDRBMHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.32, ALogP 3.08, HBA 5, HBD 2, PSA 68.18, QED 0.78
Compound (SMILES): OC(CN(Cc1ccc(F)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: MXKLZWSZBAYRSH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 471.45, ALogP 6.81, HBA 4, HBD 1, PSA 45.84, QED 0.29
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2cccc(F)c2)C(C)C)CC1
InChIKey: IDZICZAULARHJJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.59, ALogP 4.94, HBA 3, HBD 1, PSA 56.13, QED 0.6
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effect on VDR transcriptional activity in human osteosarcoma cells in presence of 5% fetal calf serum
Measurement: EC50 = 0.555 nM (pChEMBL 9.260000228881836)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: PEDXQUUSXXYPJU-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 524.59, ALogP 4.39, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(c3ccccn3)CC2)c2ccc(C)cc2)cc1
InChIKey: DQQUWTIATKHALF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 441.62, ALogP 5.22, HBA 3, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: DLMPCEBSXNLTAT-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 524.59, ALogP 4.58, HBA 4, HBD 1, PSA 76.44, QED 0.54
Compound (SMILES): CC(C)C(C(=O)NCCCN1CCC(C#N)(c2ccccc2)CC1)c1ccccc1
InChIKey: XAMUVRYPQULOBI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.57, ALogP 4.49, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: QVHOLGDTQLACOM-GKQHHHCTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 573.61, ALogP 5.17, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1
InChIKey: RXGPCIHYSMKIRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.51, ALogP 6.21, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): CN1CCCC(c2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIKey: JRFXDRYERZNJFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 290.41, ALogP 4.64, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
InChIKey: IDEQIHVMYCERBI-QNSPMPMTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 10)
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 625.63, ALogP 2.98, HBA 9, HBD 3, PSA 161.63, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIKey: DMEUCWDOSVXQPQ-VVVXHSQNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 10)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 611.6, ALogP 2.59, HBA 9, HBD 3, PSA 161.63, QED 0.21
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PHYBBVYOJUKUNL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.54, ALogP 3.24, HBA 6, HBD 1, PSA 101.78, QED 0.26
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3Cl)CC2)c2ccc(C)cc2)cc1
InChIKey: CXSHNGLATCDICJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.09, ALogP 6.15, HBA 3, HBD 1, PSA 56.13, QED 0.38
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: CVMHORUIZZDBSL-GKQHHHCTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 575.58, ALogP 6.02, HBA 6, HBD 0, PSA 59.08, QED 0.26
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: SEKGPRMGBHNTFK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.64, ALogP 5.5, HBA 3, HBD 1, PSA 56.13, QED 0.45
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: AADBHVDMLFAXQC-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.58, ALogP 4.71, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: LGOIHIKKLMYNBC-XMMPIXPASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 506.6, ALogP 4.44, HBA 4, HBD 1, PSA 76.44, QED 0.56
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: QUEBXCYEKJNKLS-HSZRJFAPSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro antagonism at Alpha-1D adrenergic receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.57, ALogP 4.1, HBA 4, HBD 2, PSA 85.23, QED 0.57
Compound (SMILES): Oc1ccc(CCCNCCCCc2ccccc2)cc1
InChIKey: NXJFACHOHAZIMY-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIKey: APNNSBJHVTUORL-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant against dopamine receptor D2 in rat
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 418.28, ALogP 2.52, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)CC1
InChIKey: CGCLDRKORPAFBZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 495.67, ALogP 5.51, HBA 4, HBD 1, PSA 65.36, QED 0.4
Compound (SMILES): COc1ccc(Oc2cccc(C(CC(=O)NO)S(=O)(=O)c3ccc(OC)c(OC4CCCC4)c3)c2)cc1
InChIKey: OHZWWRAGTGIQOP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.62, ALogP 5.23, HBA 8, HBD 2, PSA 120.39, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(OCc3ccccc3)c2)cc1OC1CCCC1
InChIKey: UBTDNVISINZMMM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OCc3ccccc3)cc2)cc1OC1CCCC1
InChIKey: CSLQYGQMUXSECS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIKey: RRRUXBQSQLKHEL-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.26, ALogP 4.97, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCN(C)C(=O)OCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: MMVAAAGUQUNADB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.63, ALogP 3.71, HBA 8, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: UBQFBYMIHFXWBF-YTCPBCGMSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was measured for the inhibition of neutral endopeptidase 24.11(NEP).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 703.8, ALogP 2.84, HBA 7, HBD 7, PSA 220.78, QED 0.08
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(Oc3ccccc3)cc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: OFWLISQOQVGMBV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.65, ALogP 5.48, HBA 7, HBD 2, PSA 111.16, QED 0.23
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-WDEREUQCSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory activity against PDE2 by scintillation proximity assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(OCc3ccccc3)cc2)CC(=O)NO)cc1OC
InChIKey: DFMJZEAMRUGHGU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 3.95, HBA 7, HBD 2, PSA 111.16, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2OCc2ccccc2)cc1OC1CCCC1
InChIKey: PSHCHUIVTMBGMR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIKey: XCGYUJZMCCFSRP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 1.81, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(Oc3ccccc3)c2)cc1OC1CCCC1
InChIKey: LZZFXVQBLDVWTK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 5.22, HBA 7, HBD 2, PSA 111.16, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(OCc3ccccc3)cc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: XHVNEGKHXFCMFM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.68, ALogP 5.27, HBA 7, HBD 2, PSA 111.16, QED 0.22
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: FZEBPJBRDFXKIH-HNNXBMFYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.31, ALogP 2.34, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)=O)cc2)cc1
InChIKey: VJZKDNLUHNLJEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 in IL-1-stimulated dermal fibroblasts
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.41, ALogP 4.37, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIKey: TVPFKRZTBLHFFW-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 374.44, ALogP 3.13, HBA 4, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2O)cc(OC)c1
InChIKey: IBVZKTRMHHMIIS-SNAWJCMRSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC1CCCC1
InChIKey: SNKXLTDCGDAPHC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.64, ALogP 3.81, HBA 7, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CC(C)C)cc1OC1CCCC1
InChIKey: PYGGWLWYZUEZDS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 3.1, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): CCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: CPQOAVVNIOSBCP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.39, ALogP 1.54, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CC(C)C)cc1OC
InChIKey: CKVQEICURFVZKI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 1.79, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIKey: LPUDGHQMOAHMMF-JBACZVJFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 584.69, ALogP 0.32, HBA 8, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-IFMALSPDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: GOTYRUGSSMKFNF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: CRDCKDWZBHLFAS-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant against dopamine receptor D2 in rat
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 352.45, ALogP 2.82, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2O1
InChIKey: DASDCIRXSWKVTA-RBBKRZOGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor
Measurement: Kd = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.52, ALogP 4.66, HBA 5, HBD 1, PSA 48.95, QED 0.51
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: BJGAWQMDTQOSCU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor
Measurement: Kd = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.55, ALogP 5.07, HBA 4, HBD 1, PSA 39.72, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC1CCCC1
InChIKey: YXSFWZAMZUKSOK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.62, ALogP 4.2, HBA 8, HBD 2, PSA 120.39, QED 0.24
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1
InChIKey: UVEKKXRFQCNLQE-ZEQRLZLVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.49, ALogP 4.25, HBA 6, HBD 1, PSA 58.18, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)OCc3ccc(COC(=O)N4CCC(CNC(=O)c5ccc(C(=N)N)cc5)CC4)cc3)CC2)cc1
InChIKey: WKPLTJYUKCBVTC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition plasmin in human mast cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 710.84, ALogP 3.81, HBA 8, HBD 6, PSA 217.02, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: GOJNWJGEIYVWOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 316.36, ALogP 2.93, HBA 3, HBD 1, PSA 65.09, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QLMUILQZOPYXCJ-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against human kidney renin
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 829.05, ALogP 3.88, HBA 8, HBD 7, PSA 218.05, QED 0.08
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIKey: QAECXZXKVURFMR-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards dopamine receptor D2 in striatal membranes, using [3H]- spiperone as radioligand in the presence of sodium chloride
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2SCCS2)c1=O
InChIKey: VWZTWMQQIUUEMI-MMTLXRNNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 10)
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 572.71, ALogP 2.25, HBA 9, HBD 3, PSA 149.59, QED 0.24
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCN(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: XDIYJVCTGIMGBN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.65, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% Inhibition against Cholesteryl ester transfer protein (CETP) mediated transfer in cholesterol fed hamster serum
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): CCOc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: HRWJIDJGKLAPHP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro human CETP inhibitory activity assessed by measuring the rate of [3H]cholesteryl ester ([3H]CE) from HDL donor particles to LDL acceptor particles using human serum by serum transfer assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.45, ALogP 5.81, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): Nc1n[nH]c(-c2ccncc2)n1
InChIKey: PHYOJNNPPUPKEA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 161.17, ALogP 0.45, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCN(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: CQRJIWLCJUYMPE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.62, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: BPHHNXJPFPEJOF-GPTZEZBUSA-J
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant biotinylated human MIF tautomerase activity expressed in Escherichia coli BL21 DE3 assessed as reduction in tautomerization of keto-p-hydroxyphenylpyruvate using keto-p-hydroxyphenylpyrivate as substrate preincubated for 30 mins followed by substrate addition by HTS assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccn3)CC2)c2ccc(C)cc2)cc1
InChIKey: IMPIFDDTYWWFKQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.63, ALogP 4.89, HBA 4, HBD 1, PSA 69.02, QED 0.48
Compound (SMILES): OC(CN(Cc1cccc(-c2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: MGMFJYCNNUVIPK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 463.5, ALogP 7.08, HBA 3, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XNBVIEGDQYIRRA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 343.45, ALogP 2.7, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: FSTGDSJHLKDASP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.67, ALogP 5.81, HBA 3, HBD 1, PSA 56.13, QED 0.42
Compound (SMILES): OC(CN(Cc1cccc(-c2cccs2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: ICFMDJMXVHQANS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.53, ALogP 7.14, HBA 4, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): CCOC(=O)C1CCCC(C(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: MACBSAQGLFHSQT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.49, ALogP 2.1, HBA 7, HBD 2, PSA 119, QED 0.38
Compound (SMILES): CSCC[C@H](N)C(=O)O
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.15, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1
InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.35, ALogP 2.91, HBA 4, HBD 2, PSA 90.07, QED 0.73
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: BYQFZIDMWZQLEL-RNPORBBMSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 748.89, ALogP 3.02, HBA 8, HBD 8, PSA 247.56, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: IOOPRDTXOWLHHO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.61, ALogP 4.47, HBA 6, HBD 2, PSA 101.93, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)C2CCCCC2)cc1
InChIKey: NATAMMXFTCDJKF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 341.43, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): OB(O)O
InChIKey: KGBXLFKZBHKPEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 61.83
Compound (SMILES): COc1cc(-c2oc3c(OC)cc(CCCO)cc3c2C=O)ccc1O
InChIKey: PHJUPBDWRVMJQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]phenylisopropyladenosine from adenosine A1 receptor in bovine cerebral cortex membrane
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 356.37, ALogP 3.56, HBA 6, HBD 2, PSA 89.13, QED 0.63
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(OC)cc2OC)c1
InChIKey: MEYNLPQFSDKAAL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.34, ALogP 2.97, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): COc1cc(/C=C/c2cccs2)cc(OC)c1
InChIKey: URRYDXXEGGXDQJ-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 246.33, ALogP 3.94, HBA 3, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZIHRXQGOGSXZRF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.39, ALogP 1.92, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2)cc1
InChIKey: SZVMBGCUMABOMY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 335.38, ALogP 2.11, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2)cc1OC
InChIKey: PLJQSRJZKINNOL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 2.11, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: HUZHVMMUEFXPIC-OXCMXQHTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 10)
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 610.61, ALogP 3.53, HBA 8, HBD 3, PSA 158.82, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2F)cc(OC)c1
InChIKey: DBEAGEQUAIXDEA-SNAWJCMRSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 288.32, ALogP 4.02, HBA 3, HBD 0, PSA 27.69, QED 0.78
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1
InChIKey: PYSIIZCKWCWZPP-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CN(C)C(=O)c2ccccc2)cc1OC1CCCC1
InChIKey: QFRQMCKTBBVNQA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 2.83, HBA 7, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2ccoc2)cc(OC)c1
InChIKey: UUOXVOMLPNADJK-ONEGZZNKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 230.26, ALogP 3.47, HBA 3, HBD 0, PSA 31.6, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCN(C)C(=O)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: NEQBRWOTAUTWCX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 3.22, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCOC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: KDMOASCHWTZIML-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.6, ALogP 3.72, HBA 8, HBD 2, PSA 131.47, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: HTLIQNNZGMWTCP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.63, ALogP 3.89, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2C1=O
InChIKey: UZPNDQMXOWZSMG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.53, ALogP 4.71, HBA 5, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
InChIKey: CVXJAPZTZWLRBP-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Inhibition of neurokinin A induced contraction of rabbit pulmonary artery (RPA) tissue expressing Tachykinin receptor 2
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: ZQKYJYUHIBOEHV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 423.51, ALogP 4.33, HBA 6, HBD 1, PSA 58.18, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC
InChIKey: KRFIIEPIJNLUBA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 2.5, HBA 7, HBD 2, PSA 122.24, QED 0.42
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C
InChIKey: PVNPCRMKZHRPEV-DHZHZOJOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44432
Assay: Inhibition of Haemophilus influenzae ATCC 51907 FabI assessed as by measuring NADH consumption rate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.47, ALogP 3.44, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 289.55, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC1CCCC1
InChIKey: GSXKMMPZFVRZAU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.67, ALogP 4.2, HBA 7, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: LZROMIIQKWLGFK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 2.37, HBA 6, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WTYYPLSFICPDGL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C1=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC1CC2
InChIKey: KCJMUDJRPFAATN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.43, ALogP 3.18, HBA 4, HBD 0, PSA 60.44, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCN2C(=O)c3ccccc3C2=O)CC(=O)NO)cc1OC1CCCC1
InChIKey: FGYNRNOOSHCFPR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 3.13, HBA 8, HBD 2, PSA 139.31, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC
InChIKey: ALKGLLLPQJKCRV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 2.89, HBA 7, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: WDJVSROJMOYUQL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3), stromelysin-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 3.15, HBA 6, HBD 2, PSA 101.93, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC
InChIKey: QXMYNGZVAQOGPB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 2.88, HBA 8, HBD 2, PSA 120.39, QED 0.3
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1Cc1ccccc1
InChIKey: ONMIMCVGCGOVHM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor
Measurement: Kd = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.51, ALogP 4.34, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): CCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1
InChIKey: URQYGZHYLQIBIU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.48, ALogP 2.85, HBA 6, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: YFSKDXWVNPXSTG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 2.76, HBA 6, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: RDXNYSSQQZEEJF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.55, ALogP 3.69, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OC(C)C)cc2)cc1
InChIKey: ILHVRYPRZRUQCQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 2.89, HBA 6, HBD 2, PSA 101.93, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YIASDUXALBOMQY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 3.9, HBA 6, HBD 2, PSA 101.93, QED 0.42
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity towards Alpha-1B adrenergic receptor in rat liver using [3H]prazosin as radioligand
Measurement: Ki = 102.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): O=C1C=CC(=O)c2c(O)cccc21
InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: RIZFWOPNUQFLEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.84, ALogP 3.9, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1
InChIKey: UDXFDWQRRZOFEH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3), stromelysin-1
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.49, ALogP 3.15, HBA 5, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1
InChIKey: FCCDGLDMUDUABZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3), stromelysin-1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.44, ALogP 2.37, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](SSc2ccc([N+](=O)[O-])cn2)CCC3C1C5
InChIKey: RAEKUJQUZFRYFZ-LGAANGJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity to Opioid receptor delta 1 in rat brain
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.58, ALogP 4.17, HBA 8, HBD 1, PSA 88.73, QED 0.42
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/Kv7.3 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74