lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KPBCWPPVLXNUSE-FEWQMYMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 1615.96
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: JPWQKDAHORMNTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.55, ALogP 4.82, HBA 4, HBD 0, PSA 57.69, QED 0.38
Compound (SMILES): COCc1cc(=O)oc2cc3occ(C)c3cc12
InChIKey: KHEQLEGKKZNNTL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Blockade of peak K+ currents against Kv1.2 gene
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 244.25, ALogP 2.99, HBA 4, HBD 0, PSA 52.58, QED 0.65
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1CNc1cnc(Cl)cn1
InChIKey: PKPCNUPLPQWEMV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.82, ALogP 3.54, HBA 5, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(NCC2CN=C(c3ccccc3F)c3ccccc3N2C)cc1C(F)(F)F
InChIKey: LUPBLOAPCZWAAX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.57, ALogP 6.46, HBA 4, HBD 1, PSA 30.87, QED 0.38
Compound (SMILES): O=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccsc1
InChIKey: BZBKMUBYKZFQOT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 3.48, HBA 4, HBD 2, PSA 70.56, QED 0.71
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNc1cccc(C(F)(F)F)c1
InChIKey: UCJYVPYJDOOMRP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 427.44, ALogP 5.61, HBA 3, HBD 1, PSA 27.63, QED 0.55
Compound (SMILES): O/N=C(\CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: DMDHGXBNSOIHHP-HAVVHWLPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]-3-PPP from rat cortical sigma site
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.4, ALogP 2.54, HBA 6, HBD 1, PSA 64.85, QED 0.49
Compound (SMILES): COc1ccccc1Sc1ccc2nc(N)nc(N)c2n1
InChIKey: VANVLJHNCAROHB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.36, ALogP 2.35, HBA 7, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1
InChIKey: MSEIQUGBFWRALP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.22, ALogP 2.43, HBA 4, HBD 2, PSA 106.33, QED 0.28
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)C(F)(F)F
InChIKey: TUDRWVDXIQKGIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.3, ALogP -1.12, HBA 7, HBD 1, PSA 124.48, QED 0.74
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)C(F)(F)F)s1
InChIKey: JHGJJWFACYMJQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 312.28, ALogP -0.55, HBA 7, HBD 2, PSA 132.11, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: SXRDAZRGQNDIGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 669.33, ALogP 5.15, HBA 5, HBD 1, PSA 103.53, QED 0.26
Compound (SMILES): CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): CC1Cc2c(OCc3cc4ccccc4cn3)ccc3c2c(c(CSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: HPKQNZGKDGRORX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase activating protein using human leukocyte membrane preparations
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 637.23, ALogP 9.5, HBA 6, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): CC(C)N1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: BIVDXKUVGNOBJF-WZONZLPQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.47, ALogP 2.99, HBA 4, HBD 1, PSA 74.87, QED 0.7
Compound (SMILES): NCC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: QTBGNRLZRPYIRJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.31, ALogP 1.94, HBA 3, HBD 2, PSA 67.48, QED 0.88
Compound (SMILES): CCN(CC)CNCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIKey: OEQQDJHWZBJNEH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.5, ALogP 3.37, HBA 4, HBD 1, PSA 30.87, QED 0.76
Compound (SMILES): CC(=O)NCSCC(NC(=O)OC(C)(C)C)C(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIKey: SBZYUWXWVROSHB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.69, ALogP 3.32, HBA 7, HBD 3, PSA 112.13, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CMMCECAKOTWPQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: XTRJAENNSAJIAU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.53, ALogP 3.31, HBA 4, HBD 1, PSA 91.75, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)C(=O)O)cc2)cc1
InChIKey: DNFKKMGBEKWECE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.53, ALogP 2.61, HBA 6, HBD 2, PSA 130.08, QED 0.48
Compound (SMILES): O=C1NCC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12
InChIKey: XHDLVMPUSXRZOS-FOIQADDNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.38, ALogP 1.87, HBA 4, HBD 2, PSA 83.66, QED 0.68
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KYRHHTFKIXWPJS-NTKDMRAZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: In vitro inhibitory activity against bovine phosphodiesterase 5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.49, ALogP 3.38, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): COc1ccc(CN2CCC(CCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1
InChIKey: RRVRQLRWRWDWBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.47, ALogP 3.5, HBA 6, HBD 0, PSA 92.99, QED 0.38
Compound (SMILES): O=C(C1CCCCC1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: ALNLNNGVDVYQOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 404.6, ALogP 5.9, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: VIBWVJMPDIEOED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.47, ALogP 3.59, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): COC(=O)CC(NCC1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1
InChIKey: COAZJQLEWBNTGL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.54, ALogP 4.38, HBA 5, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): CC(C)COC(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIKey: ACRQLKKCZLFLPH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.47, ALogP 3.86, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): CC(=O)NCSCC(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C
InChIKey: LISBMPUWLYCAPY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 2.42, HBA 5, HBD 2, PSA 73.8, QED 0.52
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)CCC(=O)OCc1ccccc1
InChIKey: JEJDPIGGWJSKQS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 473.55, ALogP 4.12, HBA 5, HBD 1, PSA 71, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
InChIKey: POCJXXHQXGILLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 636.25, ALogP 5.42, HBA 3, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): N=C(N)N1CCC[C@H](C[C@@H](C=O)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
InChIKey: DATYERRDSFNBDN-AABGKKOBSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Compound was evaluated for inhibition of amidolytic activity for chromogenic substrate trypsin
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 506.63, ALogP -0.22, HBA 6, HBD 4, PSA 165.76, QED 0.19
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCC(C(=N)N)C1O
InChIKey: GIJSEQPSPRTDPP-OLOUCDKRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 415.54, ALogP 0.39, HBA 5, HBD 5, PSA 131.54, QED 0.32
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)NO)cc2)cc1
InChIKey: FNUQESAUEFWUCJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.55, ALogP 3.04, HBA 5, HBD 2, PSA 89.95, QED 0.46
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1
InChIKey: SRXJKOWUSBFUNU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.45, ALogP 2.17, HBA 7, HBD 1, PSA 117.78, QED 0.63
Compound (SMILES): Oc1nc(N2CCN(CCCC(O)c3ccc(F)cc3)CC2)ncc1F
InChIKey: PEPKQWOGJXYSSI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]-3-PPP from rat cortical sigma site
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.4, ALogP 2.1, HBA 6, HBD 2, PSA 72.72, QED 0.82
Compound (SMILES): O=C(Nc1cccc2c1C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O)c1ccccc1
InChIKey: ZVWREYPHISEIQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.57, ALogP 4.84, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O)c1ccccc1
InChIKey: JEXADSKXZBGTNK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: In vitro inhibitory concentration against Butyrylcholinesterase obtained from rat plasma
Measurement: IC50 = 42325 nM (pChEMBL 4.369999885559082)
Descriptors: MW 467.57, ALogP 4.84, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: IYQDVAQDSMLFBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 405.5, ALogP 3.54, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): COC(C(=O)NCC1CN=C(c2ccccc2F)c2ccccc2N1C)(c1ccccc1)C(F)(F)F
InChIKey: MTGNVJNIHBKCLZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.51, ALogP 4.7, HBA 4, HBD 1, PSA 53.93, QED 0.5
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)C1O
InChIKey: CZYFQAJCCZGMEU-VIHIWDAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 465.58, ALogP -0.07, HBA 6, HBD 5, PSA 165.68, QED 0.28
Compound (SMILES): C[C@H](C(=O)N[C@H]1CCCC(C(=N)N)C1O)N1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: IIYJOJUVNZRQDO-JFWNRHRWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro for inhibition of serine protease Trypsin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 493.63, ALogP 0.46, HBA 6, HBD 5, PSA 165.68, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1cccc(O)c1
InChIKey: ZWSMMQKRRVRXBA-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its binding affinity for mouse spleen Cannabinoid receptor 2
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.24
Compound (SMILES): Nc1cccc2c1C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: VQMSAQJYFHAVFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.46, ALogP 3.17, HBA 4, HBD 1, PSA 66.64, QED 0.65
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: PZJNCGONKIPEIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.46, ALogP 3.17, HBA 4, HBD 1, PSA 66.64, QED 0.65
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccc(Cl)cc3)oc(=O)c12
InChIKey: KAVMVYOXTABMCL-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.86, ALogP 3.83, HBA 6, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OTJGAHJWYSLTDB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.47, ALogP 3.12, HBA 4, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIKey: VOORVZQGMACJHE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.54, ALogP 3.61, HBA 5, HBD 1, PSA 91.75, QED 0.57
Compound (SMILES): Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(C(=O)C(=O)O)C2
InChIKey: NKTGQIQCKMXEOS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.93, ALogP 3.36, HBA 5, HBD 2, PSA 117.77, QED 0.44
Compound (SMILES): O=C(O)C(=O)C1Cc2cc([N+](=O)[O-])ccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: UJACCCBUXXMATQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.92, ALogP 3.68, HBA 6, HBD 1, PSA 134.89, QED 0.31
Compound (SMILES): CN(c1ccccc1)c1ccc2nc(N)nc(N)c2n1
InChIKey: DCDJNQRXMBHXRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 266.31, ALogP 1.96, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LKRBPDRFLUMHAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.43, ALogP 3.39, HBA 5, HBD 5, PSA 101.82, QED 0.41
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: KEQCCVPONRCORT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.32, ALogP 4.15, HBA 5, HBD 5, PSA 101.82, QED 0.34
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: KQUODGYCTPWEAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.87, ALogP 4.04, HBA 5, HBD 5, PSA 101.82, QED 0.38
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccc(C#N)c3)oc(=O)c12
InChIKey: AVOPNJYFZROGTB-SYTKJHMZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.42, ALogP 3.05, HBA 7, HBD 1, PSA 113.06, QED 0.53
Compound (SMILES): COc1cccc(C(=O)/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)c1
InChIKey: OOULXVFUPPJNIJ-GUOLPTJISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 398.44, ALogP 3.18, HBA 7, HBD 1, PSA 98.5, QED 0.51
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(COc2ccccc2CC(=O)O)n3Cc2cccc(Cl)c2)S1
InChIKey: OQQODMMUYMQRLN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of Human 5-lipoxygenase
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 661.22, ALogP 9.23, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: ZNUANCVWUTXVHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.49, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.27
Compound (SMILES): Nc1nc(O)c2cc(CN(C=O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: QHUBQNFYSLRYQG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 467.44, ALogP 1.13, HBA 8, HBD 5, PSA 196.04, QED 0.27
Compound (SMILES): C=CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(O)c2c1
InChIKey: ZDYSPUULHLHBBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.49, ALogP 2.16, HBA 8, HBD 5, PSA 178.97, QED 0.26
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)Nc3ccccc3)oc(=O)c12
InChIKey: GJLOXKABHIEUJR-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.43, ALogP 2.93, HBA 6, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): CN(c1ccc2nc(N)nc(N)c2n1)c1cccc2ccccc12
InChIKey: UFXLKGQUBCWMBK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.37, ALogP 3.11, HBA 6, HBD 2, PSA 93.95, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc(Cl)cc3)ccc2n1
InChIKey: HJRUOZFNPQVNSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 286.73, ALogP 2.59, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c(n(C)c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O
InChIKey: ZBQSUATWBDAJKO-YADHBBJMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibitory activity against bovine PDE5 (phosphodiesterase-5).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.51, ALogP 4.27, HBA 4, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)cc1
InChIKey: JMMASICKARBGBA-LXKVQUBZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.47, ALogP 3.57, HBA 7, HBD 1, PSA 98.5, QED 0.47
Compound (SMILES): COc1ccc(OC)c(Nc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: ZLLWSTDBZRDUAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): Fc1ccc(/C=C(\CCN2CCN(c3ncc(F)cn3)CC2)c2ccc(F)cc2)cc1
InChIKey: LHHHTHPGNCCTBY-HMMYKYKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]-3-PPP from rat cortical sigma site
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.47, ALogP 4.65, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Fc1ccc(/C=C(\CCN2CCN(c3ncccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: GWZMKOHHPGERJI-DYTRJAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]-3-PPP from rat cortical sigma site
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.48, ALogP 4.51, HBA 4, HBD 0, PSA 32.26, QED 0.56
Compound (SMILES): COc1ccc(Sc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: JDLGSXBQAWNEAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.36, ALogP 2.35, HBA 7, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(O)cc1
InChIKey: YSOGPKZWDUJRGP-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its binding affinity for mouse spleen Cannabinoid receptor 2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.61, ALogP 7.15, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccccc3[N+](=O)[O-])oc(=O)c12
InChIKey: UDCRCFYLKFOLEO-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.41, ALogP 3.08, HBA 8, HBD 1, PSA 132.41, QED 0.28
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@H](C#N)COCc1cccc(C(=O)O)c1
InChIKey: VDRWKUPAXMUPEL-PKTZIBPZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against recombinant human cathepsin B (cat B) expressed in baculovirus.
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 465.55, ALogP 3.14, HBA 5, HBD 3, PSA 128.52, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIKey: OHMFSOBANZGQOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.38, ALogP 3.04, HBA 7, HBD 3, PSA 144.14, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIKey: YXKWZNPGDUOFQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 802.29, ALogP 5, HBA 6, HBD 3, PSA 166.49, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: BMMHZWGVPJWRIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 646.32, ALogP 5, HBA 3, HBD 2, PSA 89.26, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: OLBKOZFZLNMNAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 633.28, ALogP 4.79, HBA 4, HBD 3, PSA 101.29, QED 0.26
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1
InChIKey: OHRYCEHSEHQRKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 617.48, ALogP 2.15, HBA 9, HBD 3, PSA 178.28, QED 0.36
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: PGOBNHISRNCKSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.32, ALogP 0.79, HBA 7, HBD 1, PSA 124.48, QED 0.63
Compound (SMILES): CC1Cc2c(OCc3ccccn3)ccc3c2c(c(CSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: UEWUUNANMOHXIH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase activating protein using human leukocyte membrane preparations
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 587.17, ALogP 8.34, HBA 6, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCC1CCN(Cc2ccccc2)CC1
InChIKey: LPMLUKYEDMRFFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.91, ALogP 3.65, HBA 4, HBD 1, PSA 58.1, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(Nc3ccc4ccccc4c3)ccc2n1
InChIKey: LAFXRCGOBLGDFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis carinii
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccccc1O
InChIKey: QVZOWUCARQBOOX-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its binding affinity for mouse spleen Cannabinoid receptor 2
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)CC(C(=O)C(=O)O)N(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: LERSXUYNVGTZOT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 554.6, ALogP 4.61, HBA 6, HBD 2, PSA 130.08, QED 0.43
Compound (SMILES): Cc1cncc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: ZFUXAIFGGCQFFK-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 502.63, ALogP 5.48, HBA 4, HBD 0, PSA 39.68, QED 0.56
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: WSTRMUBDMCVGEG-DNSYQMBRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 795.48, ALogP 4.37, HBA 8, HBD 2, PSA 153.58, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: FGDACTBUXYCUEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 633.28, ALogP 5.39, HBA 4, HBD 1, PSA 86.46, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: ARIFRHZMMVDEFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: CQYSRGVNKBZNHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: BMZKCTYVBYFWRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.38, ALogP 0.86, HBA 8, HBD 3, PSA 161.21, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl
InChIKey: JIXMXDUPPHPDOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.82, ALogP 1.8, HBA 6, HBD 3, PSA 166.49, QED 0.42
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HRMWQQBRFJMAPM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.92, ALogP 3.9, HBA 5, HBD 1, PSA 100.98, QED 0.55
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)CCC(=O)c3ccccc3)oc(=O)c12
InChIKey: XNHMSWHESLNUDD-LBPRGKRZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.43, ALogP 3.4, HBA 6, HBD 1, PSA 89.27, QED 0.67
Compound (SMILES): C[C@H]1CN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIKey: JWRNDENHFBRQCM-ROUUACIJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 559.46, ALogP 5.41, HBA 4, HBD 0, PSA 53.73, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: MTZMWJBQGHZLAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 647.3, ALogP 5.43, HBA 4, HBD 1, PSA 86.46, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VCLXOPWIQCJANI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.28, ALogP 1.79, HBA 4, HBD 3, PSA 101.29, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: TVQMMLNAXSUSHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: ZIZPSSXZSNIUPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.3, ALogP 1.35, HBA 7, HBD 2, PSA 132.11, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1Cl
InChIKey: RDZMYHLZUARPKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 602.26, ALogP 2.46, HBA 6, HBD 3, PSA 166.49, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LDKAYMOIXMVIFD-ISAQAHLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1374.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PCMNBYSOCRMMCE-SUJAYCGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1503.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQLAUFRMYJUHTQ-KJXMYKCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1490.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GQLAUFRMYJUHTQ-XAJJUFIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1490.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-DFQGMJKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 in guinea pig brain using [3H]DAMGO as radioligand.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1375.69
Compound (SMILES): O=C1CCCCN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: DOBQPNDSZWMKBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.45, ALogP 3.3, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=c1c2ccccc2ccn1CCC1CCN(Cc2ccccc2)CC1
InChIKey: GCDBDMZTKCNPAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.47, ALogP 4.3, HBA 3, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccs3)oc(=O)c12
InChIKey: CIGRRSYBWWHXPH-PORFMDCZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.44, ALogP 3.24, HBA 7, HBD 1, PSA 89.27, QED 0.55
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)CCC(=O)c3cccs3)oc(=O)c12
InChIKey: WFJPQDCKPRNNCZ-JTQLQIEISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.46, ALogP 3.46, HBA 7, HBD 1, PSA 89.27, QED 0.67
Compound (SMILES): CC(=O)/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: NEVTYNRITIXWFX-MOVJSRMASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus protease (HSV-2)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.34, ALogP 1.88, HBA 6, HBD 1, PSA 89.27, QED 0.87
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: LBPPQMINXRJBEJ-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B expressed in baculovirus expression system using Z-Arg-Arg-AMC as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 537.98, ALogP 4.05, HBA 5, HBD 3, PSA 128.52, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1
InChIKey: XIYNOAXKVOFOEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 580.19, ALogP 3.11, HBA 4, HBD 2, PSA 106.33, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: GNWBJKZMVISOFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 720.38, ALogP 5.88, HBA 7, HBD 1, PSA 108.58, QED 0.17
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: IHRUNMOVLQBVOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 676.33, ALogP 5.86, HBA 6, HBD 1, PSA 99.35, QED 0.2
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: UONOEOTYMVCADB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 675.34, ALogP 5.89, HBA 5, HBD 2, PSA 102.15, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIKey: GSSLBJTVDQSOBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 488.74, ALogP 3.15, HBA 4, HBD 2, PSA 106.33, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: LGEFNMHGQQWZJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.35, ALogP 2.22, HBA 4, HBD 2, PSA 106.33, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: YGOWOKNKZNIBEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.48, ALogP 4.34, HBA 2, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)C(C(=O)NO)C2
InChIKey: IGRVUOPMHNISAV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.6, ALogP 4.46, HBA 6, HBD 3, PSA 125.04, QED 0.32
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC/C(S)=N/CCO
InChIKey: ILNDBHMZRTUWPU-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its binding affinity for mouse spleen Cannabinoid receptor 2
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.61, ALogP 6.45, HBA 2, HBD 2, PSA 32.59, QED 0.11
Compound (SMILES): Cc1c[n+]([O-])cc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: QVDCSAIULQECDK-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic receptor M2
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 518.62, ALogP 4.72, HBA 4, HBD 0, PSA 53.73, QED 0.43