lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: QDPILJAKSNERSV-YAOOYPAMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 624.83, ALogP 3.19, HBA 7, HBD 3, PSA 115.89, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: RYDPXGZLAKQPJB-AUAHOFGGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 652.88, ALogP 3.97, HBA 7, HBD 3, PSA 115.89, QED 0.15
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-SJORKVTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-DLBZAZTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccccc1
InChIKey: IVYZHWRIIPQLOI-QWRGUYRKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 257.38, ALogP 1.82, HBA 3, HBD 2, PSA 46.17, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(-c2ccccc2)cc1
InChIKey: XBPHJVRPJAQGKS-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.48, ALogP 3.48, HBA 3, HBD 2, PSA 46.17, QED 0.84
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IAGOWNOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: WOUSJKQGCHWOAQ-IRXDYDNUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 313.42, ALogP 4.06, HBA 3, HBD 2, PSA 38.33, QED 0.84
Compound (SMILES): Cl.O=S(=O)(N[C@H]1CNC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-MOGJOVFKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72
Compound (SMILES): NC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: UJWXVGWYDPXCST-HOTGVXAUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.49, ALogP 1.82, HBA 5, HBD 3, PSA 101.73, QED 0.67
Compound (SMILES): CN([C@H]1CN(C(N)=O)C[C@@H]1S)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: BTCYLUBBXQARQV-IRXDYDNUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.52, ALogP 2.16, HBA 5, HBD 2, PSA 92.94, QED 0.74
Compound (SMILES): O=C(NCCN1C(=O)c2ccccc2C1=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: ZXVWNUSVQOQAIY-ZEQRLZLVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 566.66, ALogP 2.75, HBA 7, HBD 3, PSA 125.12, QED 0.28
Compound (SMILES): CC(=O)NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: MUWDEQLPHWVPPA-GOTSBHOMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 505.66, ALogP 2.96, HBA 6, HBD 3, PSA 104.81, QED 0.32
Compound (SMILES): Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIKey: FHORSTUZHMJGTR-GUTACTQSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.63, ALogP 2.79, HBA 6, HBD 3, PSA 101.73, QED 0.37
Compound (SMILES): Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](O)C1
InChIKey: NCMGDRDFDQYIHA-GUTACTQSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 447.56, ALogP 1.85, HBA 6, HBD 3, PSA 121.96, QED 0.48
Compound (SMILES): Cl.O=S(=O)(N[C@@H]1CNC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-QNBGGDODSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CNC[C@H]1S.Cl
InChIKey: IZCZBRLGTKWIIZ-VWTOLEPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.62, ALogP 1.88, HBA 5, HBD 4, PSA 70.23, QED 0.47
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(O)c21
InChIKey: RERSSQCTZKUWMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Agonist activity at CB1 receptor in mouse Neuro2a cells assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 15 mins by liquid scintillation spectrophotometry
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.43, ALogP 5.53, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(N)=N2)cc1
InChIKey: XBWQSEBJKSPBBV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 373.46, ALogP 3.78, HBA 5, HBD 1, PSA 69.73, QED 0.74
Compound (SMILES): CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIKey: RZUKTDWPBQOSBE-PQFSURCISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.77, ALogP 4.35, HBA 6, HBD 2, PSA 98.04, QED 0.57
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1
InChIKey: LWCCEQKYCZQPRK-HBFSDRIKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.55, ALogP 2.37, HBA 7, HBD 1, PSA 126.65, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1C(F)(F)F
InChIKey: XISIJMIPHPQCQQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of Flt4 (unknown origin)
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 492.43, ALogP 6.23, HBA 4, HBD 3, PSA 86.88, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
InChIKey: XLSPYLMTRXPYKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of SAPK4 (unknown origin)
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.45, ALogP 5.07, HBA 4, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2
InChIKey: KLJVDMAOKMSBQX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.52, ALogP 2.37, HBA 8, HBD 2, PSA 99.69, QED 0.62
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12
InChIKey: NXNPDXUSIAPGFQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.4, ALogP 3.68, HBA 7, HBD 0, PSA 64.14, QED 0.46
Compound (SMILES): Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIKey: SHAVEYUXRBIMLA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.41, ALogP 3.66, HBA 7, HBD 0, PSA 64.66, QED 0.51
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1ccccc1-2
InChIKey: PJBHWJZJLJZHAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 312.4, ALogP 3.58, HBA 6, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CO)ccc1-2
InChIKey: QVQLSVCCQONRIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 342.42, ALogP 3.08, HBA 7, HBD 1, PSA 73.06, QED 0.79
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(O)CO)ccc1-2
InChIKey: MLTPTUWQLMSDBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 372.45, ALogP 2.61, HBA 8, HBD 2, PSA 93.29, QED 0.73
Compound (SMILES): CC(=O)NCc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
InChIKey: PJYQDCJAVFXLCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.48, ALogP 3.22, HBA 7, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CNCCO)ccc1-2
InChIKey: XIKOLQVYYSWTKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 385.49, ALogP 2.67, HBA 8, HBD 2, PSA 85.09, QED 0.63
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CNC3)ccc1-2
InChIKey: UYNXWBXISXVSIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 367.48, ALogP 3.27, HBA 7, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNC3)ccc1-2
InChIKey: JJUMGKJXPWZXAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 381.51, ALogP 3.66, HBA 7, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCCN3)ccc1-2
InChIKey: SSALYFTWJFAWDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 381.51, ALogP 4.01, HBA 7, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNCC3)ccc1-2
InChIKey: XHMVOBSFHGIYQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.53, ALogP 4.05, HBA 7, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2
InChIKey: WLKYZGMFQZHXRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 378.46, ALogP 3.97, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ncc[nH]3)ccc1-2
InChIKey: DYIDODGTFZZZOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.46, ALogP 3.97, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cn(C)cn3)ccc1-2
InChIKey: QXEBUDGMCKMQGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 392.49, ALogP 3.98, HBA 8, HBD 0, PSA 70.65, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc(N)nc3)ccc1-2
InChIKey: YHJVHNRIYHRCFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.5, ALogP 4.23, HBA 8, HBD 1, PSA 91.74, QED 0.55
Compound (SMILES): CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: XVBGRTMNFNMINE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 638.82, ALogP 5.14, HBA 9, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIKey: YZIQNVDBRMRXLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.51, ALogP 3.44, HBA 9, HBD 1, PSA 90.88, QED 0.53
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
InChIKey: VRJUJTMBOARYOG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 490.51, ALogP 4.2, HBA 9, HBD 1, PSA 90.88, QED 0.45
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: IDKAKZRYYDCJDU-HBMMIIHUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 562.51, ALogP 5.3, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1
InChIKey: FIHKWEQJEDRIFS-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 284.31, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: NXHPVXNYPQJIOB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)NO)c1)Nc1ccccc1
InChIKey: XEHCHKBXLKRMMJ-MDZDMXLPSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 282.3, ALogP 2.46, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)cc1
InChIKey: SITVIGRZUIUBEV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at (alpha4beta2)2beta2 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 253.73, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: CSWXXYOKFXHTOD-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at (alpha4beta2)2beta2 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccccc1
InChIKey: PXVQMUATEFMGFD-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 219.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CSC#N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AZPUAKGNQXURGA-ZWLNRFIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 3.19, HBA 10, HBD 0, PSA 132.9, QED 0.34
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](N)CC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: DIVVQJIIRBQSMU-HDJSIYSDSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CSNK1D
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12
InChIKey: PPOQMSJVMJCEAI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 3.64, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XMDLTKGXRPVDSY-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XMDLTKGXRPVDSY-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BIHSLTSGYFDSHV-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 200.19, ALogP -1.55, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: APZIMAYYQKOWFP-ONZQZHTRSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 242.23, ALogP -1.38, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QMTVYANBFIIHRR-SEKJGCFDSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1.5 hrs by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.34, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QMTVYANBFIIHRR-VITBEWHZSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human recombinant mGlu3 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1.5 hrs by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.34, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: AKGOAAVLALZKCN-JSLVBRCRSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of PSA (unknown origin) in 50 mM TRIS.HCL and 100 mM NaCl buffer at pH 7.8
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 784.56
Compound (SMILES): O=C1C(=O)N(CCOc2ccccc2)c2ccc(OC(F)(F)F)cc21
InChIKey: LSQVHDRSPDDZCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Positive allosteric modulation of rat muscarinic M5 receptor assessed as effect on acetylcholine-induced response
Measurement: EC50 = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 351.28, ALogP 3.19, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: GRDNLKHOGQRLIU-SANMLTNESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 638.72, ALogP 3.99, HBA 9, HBD 2, PSA 145.27, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: ZYUVIRYBRCERLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 484.6, ALogP 4.77, HBA 4, HBD 2, PSA 81.43, QED 0.37
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XKHPZYLJQATCTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes after 20 mins
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 458.54, ALogP 4.51, HBA 3, HBD 2, PSA 72.2, QED 0.43
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: MGSKAXDKJKXHKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.59, ALogP 5.29, HBA 3, HBD 2, PSA 72.2, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccccc56)C4=O)CC3)c2c1
InChIKey: WWVWWIXBKONYMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.63, ALogP 5.16, HBA 4, HBD 2, PSA 81.43, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: VOULHARHCIQTLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.09, ALogP 3.75, HBA 4, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: ISKWQHYKQGPESR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.02, ALogP 4.8, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: TYCSMGJLSZYOCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.33, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: ODIGCXXQQQBPBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.31, ALogP 1.04, HBA 6, HBD 1, PSA 140.68, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: MRRDXZGCMXRGFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.24, ALogP 2.09, HBA 5, HBD 1, PSA 117.82, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3nccnc3C2=O)cc1
InChIKey: RDIYOFSCIVXRIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.31, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: WFYXAVWBBGFCFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 304.29, ALogP -0.08, HBA 6, HBD 1, PSA 123.32, QED 0.77
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIKey: XDAJHYFGFMWBOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 269.22, ALogP 0.98, HBA 5, HBD 1, PSA 100.46, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: CNFAHVNPEUHGNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 366.4, ALogP 2.28, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: MZZZNXUNTMXPRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 352.37, ALogP 2.29, HBA 4, HBD 1, PSA 97.54, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIKey: AYNHSSHRIRNWEB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.29, ALogP -0.02, HBA 4, HBD 1, PSA 97.54, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: CXYJOKAZIWXRHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 254.27, ALogP -0.01, HBA 4, HBD 1, PSA 97.54, QED 0.75
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: ZFHIOWPHEFPSPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.2, ALogP 1.04, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: DHQMCIMTRYMGID-BETUJISGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.37, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: YPFHKBFGEADHCD-TXEJJXNPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 306.34, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.64
Compound (SMILES): O=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: XELUDRMLYBRSSE-TXEJJXNPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 271.27, ALogP 1.84, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RSINXGPYLWVADR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 316.34, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: OIRLQQUZMRVLNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KQTVCJUOCVKUGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 316.34, ALogP 1.44, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: HENFOGMTHOCWFJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP 2.49, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: KZMYUJCSCDCHAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.45, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: ARZLYRMAMRPNLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 358.42, ALogP 2.43, HBA 4, HBD 1, PSA 97.54, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: QIZDHZMUNRZKRJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.35, ALogP 3.48, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: LQCOMFWTPKKPBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 385.23, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: OFKBAUDTUFJYFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.2, ALogP 2.44, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: YNOBZDKRXIQORN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.13, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: QANGVWSVBMPVJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.12, ALogP 3.74, HBA 4, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JXJHPQHLHQTQQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.44, ALogP 2.26, HBA 9, HBD 3, PSA 171.31, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: FKFAEINWPLXTOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIKey: LGQDUKMTNABYGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: YLBAKLXUDHUWLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 519.03, ALogP 4.52, HBA 6, HBD 1, PSA 82.61, QED 0.42
Compound (SMILES): CN(C(=O)CCCc1ccccc1)c1nc2ccccc2c(=O)s1
InChIKey: OJASKMBVLDNDMH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 3.64, HBA 4, HBD 0, PSA 50.27, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: KLNYLDYPZCWDDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 310.38, ALogP 3.23, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(CCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: YPRGLOMMHZBVJQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 340.4, ALogP 3.24, HBA 5, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(C)=O)C[C@H]1S
InChIKey: WSFQQGCWUCOARG-NMLBUPMWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 451.66, ALogP 2.14, HBA 5, HBD 3, PSA 78.51, QED 0.5
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: KJNZDUKNEQXTSO-LIONHTAISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 596.78, ALogP 2.41, HBA 7, HBD 3, PSA 115.89, QED 0.27
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: QDPILJAKSNERSV-YAOOYPAMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 624.83, ALogP 3.19, HBA 7, HBD 3, PSA 115.89, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@H]1S
InChIKey: RYDPXGZLAKQPJB-AUAHOFGGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 652.88, ALogP 3.97, HBA 7, HBD 3, PSA 115.89, QED 0.15
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-SJORKVTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccccc1
InChIKey: IVYZHWRIIPQLOI-QWRGUYRKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.38, ALogP 1.82, HBA 3, HBD 2, PSA 46.17, QED 0.81
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(-c2ccccc2)cc1
InChIKey: XBPHJVRPJAQGKS-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 3.48, HBA 3, HBD 2, PSA 46.17, QED 0.84
Compound (SMILES): O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): O=S(=O)(N[C@@H]1CCC[C@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: YTQYMJLEQVXIPD-IAGOWNOFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.48, ALogP 3.61, HBA 4, HBD 2, PSA 55.4, QED 0.81
Compound (SMILES): Cl.O=S(=O)(N[C@H]1CNC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIKey: HMRLQVJTSOHCLV-MOGJOVFKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-PLGLDpa-AR-NH2 as substrate preincubated for 30 mins by fluorescence assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.47, ALogP 2.03, HBA 5, HBD 3, PSA 67.43, QED 0.72