lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: LCNDUGHNYMJGIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): CC(=O)c1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: XOAMLQORFCRAHZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.42, ALogP 2.91, HBA 7, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): Brc1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: QIUUVUPYIDGDII-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.28, ALogP 3.47, HBA 6, HBD 0, PSA 56.07, QED 0.67
Compound (SMILES): Brc1cccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1
InChIKey: JRDIINKNGKEKOH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.28, ALogP 3.47, HBA 6, HBD 0, PSA 56.07, QED 0.67
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: PHVWYDDIUNHCKW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.38, ALogP 3.73, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1
InChIKey: KRQZTSVISKCFKK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.38, ALogP 3.73, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIKey: OWOLTKBAJMKTQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.45, ALogP 3.74, HBA 7, HBD 2, PSA 122.89, QED 0.4
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccccc2)n1
InChIKey: KRIHEVNEOOHLQA-IYARVYRRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 434.5, ALogP 2.86, HBA 7, HBD 2, PSA 122.89, QED 0.59
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(=O)O)CC4)n3)cc(C)n2)cc1
InChIKey: WLQMOHBWWPKHGP-IYARVYRRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 464.53, ALogP 2.87, HBA 8, HBD 2, PSA 132.12, QED 0.52
Compound (SMILES): CCn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: DRCLQPHXNLVEAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 316.36, ALogP 4.34, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): CC(C)n1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: BVEZCWLBVBERNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.9, HBA 4, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): COc1ccc(-c2noc3cc(-c4ccccc4)n(C)c(=O)c23)cc1
InChIKey: LWWQDJCKHLPQAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.36, ALogP 3.87, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): COc1cccc(-c2noc3cc(-c4ccccc4)n(C)c(=O)c23)c1
InChIKey: ZWROSNGJNLMLTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 332.36, ALogP 3.87, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): COc1ccccc1-c1noc2cc(-c3ccccc3)n(C)c(=O)c12
InChIKey: TXQAGCNICLXMCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 332.36, ALogP 3.87, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1
InChIKey: BEIVREUWBUSRCB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.38, ALogP 3.73, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ccc(-c3nnco3)nn2)CC1
InChIKey: JZDVBZSSECATHD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.35, ALogP 3.59, HBA 7, HBD 0, PSA 77.17, QED 0.67
Compound (SMILES): Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)o1
InChIKey: XOOZTXGWGKJHCO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.38, ALogP 3.9, HBA 7, HBD 0, PSA 77.17, QED 0.65
Compound (SMILES): CC(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)o1
InChIKey: YXKJYQNCMLUTRH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 433.43, ALogP 4.72, HBA 7, HBD 0, PSA 77.17, QED 0.58
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]12
InChIKey: QHRICBJWYCXFDR-GZJXMKRRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.54, ALogP -1.28, HBA 14, HBD 6, PSA 210.9, QED 0.11
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(F)c2)n1
InChIKey: AYYZUHWODYUGMF-JCNLHEQBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(C#N)c2)n1
InChIKey: MQSTURZVUARWPW-RUCARUNLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 459.51, ALogP 2.74, HBA 8, HBD 2, PSA 146.68, QED 0.55
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(O)c2)n1
InChIKey: TYFKAJNWVJBSGT-JCNLHEQBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.5, ALogP 2.57, HBA 8, HBD 3, PSA 143.12, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(=O)O)CC4)n3)cc(C)n2)c1
InChIKey: SMHSNYHGGYVOMD-SAABIXHNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 2.87, HBA 8, HBD 2, PSA 132.12, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2)cc2onc(-c3ccncc3)c2c1=O
InChIKey: BGCDFCJIPDVNPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 303.32, ALogP 3.26, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2)cc2onc(-c3cccnc3)c2c1=O
InChIKey: BJYLAOMUPXSMMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 303.32, ALogP 3.26, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2)cc2onc(-c3ccccn3)c2c1=O
InChIKey: GIIFHMOHLHHYCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.32, ALogP 3.26, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: BESWQYUOFDGBAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 316.36, ALogP 4.17, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: VDMVEELPMLKEOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.32, ALogP 4, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): CC(C)Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)o1
InChIKey: VHJZQHAQJDGLCP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.46, ALogP 4.79, HBA 7, HBD 0, PSA 77.17, QED 0.54
Compound (SMILES): CC(C)(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)o1
InChIKey: KDUHEVQCHBFZGP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 447.46, ALogP 4.89, HBA 7, HBD 0, PSA 77.17, QED 0.56
Compound (SMILES): OCc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)o1
InChIKey: ARWYZCAXZZDODL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.38, ALogP 3.09, HBA 8, HBD 1, PSA 97.4, QED 0.67
Compound (SMILES): Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIKey: NVUJDKDVOZVALT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 421.45, ALogP 4.37, HBA 7, HBD 0, PSA 64.03, QED 0.62
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)C)C3)C[C@H]2C1
InChIKey: KTCNURWWKFBZML-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.66, ALogP 3.31, HBA 5, HBD 0, PSA 69.64, QED 0.64
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)CO)C3)C[C@H]2C1
InChIKey: OLCKWXUKSKIWBP-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 505.66, ALogP 2.29, HBA 6, HBD 1, PSA 89.87, QED 0.62
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(S(=O)(=O)C4CCCC4)C3)C[C@H]2C1
InChIKey: UNBFIGLKGNIVIA-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 537.73, ALogP 3.01, HBA 6, HBD 0, PSA 86.71, QED 0.54
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: AHIWFLCAIXYEJK-PLQXJYEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 551.68, ALogP 4.09, HBA 5, HBD 0, PSA 69.64, QED 0.54
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1
InChIKey: UMSKUZHBEMUBRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Allosteric modulation of human muscarinic M1 acetylcholine receptor expressed CHO cells assessed as intracellular calcium mobilization after 1 hr by Fluo-4-AM based fluorescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 345.3, ALogP 3.03, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: SPBGRXOPAXZSER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.35, ALogP 4.98, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccsc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: RSEUVMGVNMLOCQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.38, ALogP 5.04, HBA 4, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccc(Cl)nc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: LUHNHJZWUYWOMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.79, ALogP 5.03, HBA 4, HBD 0, PSA 59.5, QED 0.43
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccc(F)nc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: AWIDPYRUVXANEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.33, ALogP 4.52, HBA 4, HBD 0, PSA 59.5, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4cc(OC(F)(F)F)ccc43)cc2)cn1
InChIKey: YUEWBKWQDWCKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.34, ALogP 3.72, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(OC(C)C)c2)n1
InChIKey: WLVVEXGMOJZNFP-KESTWPANSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.58, ALogP 3.65, HBA 8, HBD 2, PSA 132.12, QED 0.46
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIKey: XEDIKHZCAARASU-KOMQPUFPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 470.48, ALogP 3.14, HBA 7, HBD 2, PSA 122.89, QED 0.54
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(O)c2)n1
InChIKey: AAZKNLZLBGJGQH-KOMQPUFPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 468.49, ALogP 2.71, HBA 8, HBD 3, PSA 143.12, QED 0.48
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(=O)O)CC4)n3)cc(C)n2)ccc1F
InChIKey: WHBYITGVDLNGEB-JCNLHEQBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 482.52, ALogP 3.01, HBA 8, HBD 2, PSA 132.12, QED 0.5
Compound (SMILES): CN(C)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: PQAPPBGOLPCBEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.4, ALogP 3.93, HBA 5, HBD 0, PSA 51.27, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: ABROVZYHTDQYCK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 4.65, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): CCCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: NRGQTIMDGBRDBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.41, ALogP 4.81, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CN(C)c1cccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)c1
InChIKey: IKUFYBIIBBPPDR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 345.4, ALogP 3.93, HBA 5, HBD 0, PSA 51.27, QED 0.56
Compound (SMILES): Cn1c(-c2cccc(C(F)(F)F)c2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: LSWFLNNWMCGJGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.33, ALogP 4.88, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): CC(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIKey: GANXLAHHZLYYJL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 449.5, ALogP 5.19, HBA 7, HBD 0, PSA 64.03, QED 0.53
Compound (SMILES): CC(C)Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIKey: SEQMMOKRRXLIKE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 463.53, ALogP 5.26, HBA 7, HBD 0, PSA 64.03, QED 0.5
Compound (SMILES): CC(C)(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIKey: ZJMDRWFPEDLJAI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.53, ALogP 5.36, HBA 7, HBD 0, PSA 64.03, QED 0.52
Compound (SMILES): Oc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIKey: VDMFECAVHOPWSU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 423.42, ALogP 3.77, HBA 8, HBD 1, PSA 84.26, QED 0.68
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: QEUFDDTZYXVZLP-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.63, ALogP 3.31, HBA 5, HBD 0, PSA 69.64, QED 0.58
Compound (SMILES): Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCOC4)C3)C[C@H]2C1
InChIKey: GHWDTFLMALBCPA-NOTZXAQLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 571.64, ALogP 3.32, HBA 6, HBD 0, PSA 78.87, QED 0.53
Compound (SMILES): Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: UPKUAZLDRZHBNE-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 619.68, ALogP 5.11, HBA 5, HBD 0, PSA 69.64, QED 0.42
Compound (SMILES): Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: BVLZCMHSCQAJGH-SZPZYZBQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 591.63, ALogP 4.33, HBA 5, HBD 0, PSA 69.64, QED 0.47
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: HFMLZHBDZJPYMB-WMPKNSHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 550.69, ALogP 4.7, HBA 4, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: WWSKOVKRPHATCH-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 522.64, ALogP 3.92, HBA 4, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: DYVUOEZSLYYKAD-WMPKNSHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 575.7, ALogP 4.57, HBA 5, HBD 0, PSA 80.54, QED 0.5
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: YDPUJHRXDCRWKB-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 547.65, ALogP 3.79, HBA 5, HBD 0, PSA 80.54, QED 0.55
Compound (SMILES): Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: KPURTNMKRQFRJT-PLQXJYEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 618.69, ALogP 5.72, HBA 4, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: QHTZKDAJWFACKZ-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 590.64, ALogP 4.94, HBA 4, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: ONZSDPAPVRYQQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.38, ALogP 4.99, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: HRSJEMJKLHWGLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.35, ALogP 5.11, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3ccc(OC(F)(F)F)cc32)cc1
InChIKey: RWTIUNAIYXQLTN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2cc(OC(F)(F)F)ccc21
InChIKey: KOCQGSAJGZWUKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 397.35, ALogP 4.98, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3)CC2)nc2ccccc21
InChIKey: JSJOIAGWCLDVRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.42, ALogP 3.95, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(Cl)c2)n1
InChIKey: KRURVPHOIGLEOS-KOMQPUFPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 486.94, ALogP 3.66, HBA 7, HBD 2, PSA 122.89, QED 0.52
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)n1
InChIKey: YNQZHWGWDJBKDI-KOMQPUFPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 520.49, ALogP 4.02, HBA 7, HBD 2, PSA 122.89, QED 0.45
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C)c2)n1
InChIKey: YCYIBGJERWDXNO-SAABIXHNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 466.52, ALogP 3.31, HBA 7, HBD 2, PSA 122.89, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1F
InChIKey: DMKBAOQWTBZRST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.35, ALogP 4.01, HBA 5, HBD 0, PSA 57.26, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1Br
InChIKey: SCKHJYQNEIVLRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.26, ALogP 4.63, HBA 5, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): COc1ccc(-c2cc3onc(-c4ccncc4)c3c(=O)n2C)cc1
InChIKey: PDWYBOZNEVALOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity at rat mGluR7 expressed in CHO cells assessed as inhibition of LAP-induced intracellular calcium mobilization by FLIPR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 333.35, ALogP 3.26, HBA 6, HBD 0, PSA 70.15, QED 0.58
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human BT474 cells assessed as phosphorylation of GSK3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): OCc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIKey: YOAJCQYXRYKXPP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.45, ALogP 3.55, HBA 8, HBD 1, PSA 84.26, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3F)CC2)nc2ccccc21
InChIKey: AMADNKXMEDYTCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: RARDZQWGAVAIAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: DGWBQMLESHGUBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21
InChIKey: VFHXPWOCQCSEPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: SCFTWYRRDFJRSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: BJSFTYZWWXFKSH-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: RCRPFFUFPBVPHF-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: FULBTJANHDAKTA-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.52, ALogP 4.41, HBA 7, HBD 3, PSA 131.53, QED 0.32
Compound (SMILES): Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: ZUFPYCGWUXYDBH-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.52, ALogP 4.41, HBA 7, HBD 3, PSA 131.53, QED 0.32
Compound (SMILES): NC(=O)NC1NC(=O)NC1=O
InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 158.12, ALogP -2.18, HBA 3, HBD 4, PSA 113.32, QED 0.33
Compound (SMILES): Cn1c(CN2CCC(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIKey: VMVIBHPQZUBRKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIKey: ZDOBRSDAKYWSHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.5, ALogP 4.56, HBA 5, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1c(CN2CCC(c3nsc4ccccc34)CC2)nc2ccccc21
InChIKey: HYGJPVUOYCSNGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.5, ALogP 4.56, HBA 5, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIKey: OTTSZTXIWXPOIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.86, ALogP 5.02, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): Cn1c(CN2CCC(c3ccccn3)CC2)nc2ccccc21
InChIKey: ROVUXGRHUBLVBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 306.41, ALogP 3.35, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: KFUFYKHPONJLKZ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C
InChIKey: IUVMAUQEZFTTFB-YUMQZZPRSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 185.27, ALogP 1.47, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): C[C@@H]1C[C@@](CN)(CC(=O)O)C[C@@H]1C
InChIKey: IUVMAUQEZFTTFB-MBTKJCJQSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 185.27, ALogP 1.47, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): NCC1(CC(=O)O)CC2CCC2C1
InChIKey: NDDZVQRQVFTNSN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 183.25, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): NCC1(CC(=O)O)CC2CCCC2C1
InChIKey: GSBZRDSCOPXLJJ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.28, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): NCC1(CC(=O)O)CC2CCCCC2C1
InChIKey: ONKWZNBXHSMMDK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.3, ALogP 2.01, HBA 2, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): NC[C@]1(CC(=O)O)C[C@H]2CC[C@H]2C1
InChIKey: NDDZVQRQVFTNSN-DIYOJNKTSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 183.25, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): NC[C@@]1(CC(=O)O)C[C@H]2CC[C@H]2C1
InChIKey: NDDZVQRQVFTNSN-MBTKJCJQSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 183.25, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cc1ncc(CO)c(CN)c1O
InChIKey: NHZMQXZHNVQTQA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 168.2, ALogP 0.05, HBA 4, HBD 3, PSA 79.37, QED 0.58
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OC)cc12
InChIKey: HPJSNEQIUZAEBL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3O)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: XXSQNJQHHHVCBG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3OC(F)(F)F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZQXWSHOYNMQRDD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 624.69, ALogP 6.57, HBA 10, HBD 1, PSA 84.87, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: CVMUHXWSBHMVGZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.68, ALogP 5.72, HBA 9, HBD 0, PSA 72.84, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZIJIMHMKDXTURQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B in human HCT116 cells by cellular proliferation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.64, ALogP 6.57, HBA 8, HBD 0, PSA 69.6, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3F)c2cc1OCCCN1CCN(C)CC1
InChIKey: IPIWNOAWKGRYOY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HFNHAPQMXICKCF-USJMABIRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1388.59
Compound (SMILES): Cc1cccnc1CNC(=O)c1nc(N)nc(-c2ccco2)n1
InChIKey: AIOIYFXDTRSDOY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 310.32, ALogP 1.35, HBA 7, HBD 2, PSA 119.82, QED 0.75
Compound (SMILES): COCc1cccc(CNC(=O)c2nc(N)nc(-c3ccco3)n2)n1
InChIKey: AUBIOACYLHNVOM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 340.34, ALogP 1.19, HBA 8, HBD 2, PSA 129.05, QED 0.68
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2cccc(F)c2)n1
InChIKey: KFWWKUUBQRSFND-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 323.33, ALogP 2.19, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccccc3c1C2
InChIKey: IXKSTMMYYGJGBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 13250 nM (pChEMBL 4.880000114440918)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6