lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: CHBMSLNLVJPYOD-KIZNPXEASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 948.18, ALogP -0.89, HBA 12, HBD 13, PSA 380.33, QED 0.02
Compound (SMILES): OCC1Cc2ccccc2CN1
InChIKey: ZSKDXMLMMQFHGW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal Phenylethanolamine N-Methyltransferase (for +- stereoisomer)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 163.22, ALogP 0.69, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): C[C@@H]1Cc2ccccc2CN1
InChIKey: UEKQPSAKUNXFHL-MRVPVSSYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 147.22, ALogP 1.72, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CC1Cc2ccccc2CN1
InChIKey: UEKQPSAKUNXFHL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 147.22, ALogP 1.72, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2)C1
InChIKey: LYCSUAGKQMUTBR-ZWNOBZJWSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.28, ALogP 0.13, HBA 4, HBD 3, PSA 103.86, QED 0.71
Compound (SMILES): CCOC(=O)[C@@H]1CN(C(=O)OC)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: UVJMVEXVQZBBHX-DLBZAZTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.46, ALogP 3.36, HBA 6, HBD 0, PSA 74.3, QED 0.69
Compound (SMILES): COC(=O)N1C[C@@H](C(=O)OC(C)C)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: UAPJDAVIAHKJHI-ZWKOTPCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.49, ALogP 3.75, HBA 6, HBD 0, PSA 74.3, QED 0.67
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C#N)c1C
InChIKey: JOBUYXCZCOHOSS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 464.96, ALogP 4.55, HBA 7, HBD 2, PSA 125.09, QED 0.57
Compound (SMILES): CCC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: VEBQLRBXOOXXBL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 496.01, ALogP 5.27, HBA 7, HBD 2, PSA 118.37, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](c2n[nH]c3cncnc23)[C@H](O)[C@@H]1O
InChIKey: OGBPXKPYHVPAOL-KBHCAIDQSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Bos taurus (calf) intestinal mucosa adenylate deaminase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.23, ALogP -1.49, HBA 7, HBD 4, PSA 124.38, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NC1COCC1=O
InChIKey: CKSKHLPQYLSTPZ-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.39, ALogP 1.66, HBA 5, HBD 2, PSA 97.64, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccs1)C(=O)NC1COCC1=O
InChIKey: XCXGLDNYEHSRDA-VUWPPUDQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.4, ALogP 0.98, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FLPUCLSORYCSPS-SXOMAYOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 502.74, ALogP 6.42, HBA 3, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: YNYAHGDBURIHAM-FTJBHMTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.71, ALogP 6.03, HBA 3, HBD 3, PSA 95.5, QED 0.18
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN[C@H](CO)C2
InChIKey: RNUCRXHRBPLYTA-VIFPVBQESA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.55
Compound (SMILES): COc1cc(C)cc(OC)c1CC(C)N
InChIKey: CFFJUEYUTHKVMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for its ability to displace (+/-)[125I]-DOI from 5-hydroxytryptamine 2A receptor in cloned rat cell culture
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C#N)c1C
InChIKey: YMSLHGRGMAOKEC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 444.54, ALogP 4.2, HBA 7, HBD 2, PSA 125.09, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(N)c1ccc([N+](=O)[O-])c2nonc12)C(N)=O
InChIKey: OKXLSGQKWYPVBD-PFRFMOEZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors expressed in CHO cells using [3H]GR-100679 as radioligand
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1082.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)c1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O
InChIKey: URPNFGGXPJYECS-BFYGZCEFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors expressed in CHO cells using [3H]GR-100679 as radioligand
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1096.22
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCC1=O
InChIKey: IOQKOISMPDGVFY-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.46, ALogP 2.13, HBA 5, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1COCC1=O
InChIKey: RETZIRPJWJFESI-BHWOMJMDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity tested against human Cathepsin B
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.42, ALogP 1.46, HBA 5, HBD 2, PSA 97.39, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)OCC
InChIKey: MFNPOXBAFADXSN-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.54, ALogP 6.49, HBA 2, HBD 1, PSA 38.33, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1COCC1=O
InChIKey: BLICONVJIRMOKW-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.37, ALogP 0.82, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: CFKXSBQQOQUGFI-RPBOFIJWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.69, ALogP 5.64, HBA 3, HBD 3, PSA 95.5, QED 0.21
Compound (SMILES): COCC1Cc2ccccc2CN1
InChIKey: IDSUOIGUQHWCCU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 177.25, ALogP 1.35, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: JVLWFOCFTARHQQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 481.98, ALogP 4.88, HBA 7, HBD 2, PSA 118.37, QED 0.48
Compound (SMILES): O=C(O)CCCCS
InChIKey: GCIZMJUHGHGRNW-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 134.2, ALogP 1.17, HBA 2, HBD 2, PSA 37.3, QED 0.45
Compound (SMILES): CO/N=C(\C)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: QHCDKIYWFSTMGT-FSJBWODESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 497, ALogP 4.74, HBA 8, HBD 2, PSA 122.89, QED 0.36
Compound (SMILES): C/C(=N\O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: LPTIMJISNYKXKZ-SSDVNMTOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 482.97, ALogP 4.57, HBA 8, HBD 3, PSA 133.89, QED 0.27
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1CCCC/C=C/CCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: PUNIEWFKHFDVJS-VDNBADRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 634.81, ALogP 6.71, HBA 7, HBD 2, PSA 106.56, QED 0.31
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCC/C=C/CC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: LHHBASZCOMLUPW-GFKLCUBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 634.81, ALogP 6.71, HBA 7, HBD 2, PSA 106.56, QED 0.31
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCC/C=C/CCOC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ALRIPXLHDVNKNQ-GFZKKPQCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 558.72, ALogP 4.97, HBA 7, HBD 2, PSA 106.56, QED 0.46
Compound (SMILES): C=C=CCNCCCCN
InChIKey: FBZGFUYCQHNPEW-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Inhibitory activity measured as apparent dissociation constant against Polyamine oxidase (PAO) from pig liver
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 140.23, ALogP 0.66, HBA 2, HBD 2, PSA 38.05, QED 0.42
Compound (SMILES): C=C=CCNCCCCNC
InChIKey: YLMAQFUMCKHRAF-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Inhibitory activity measured as apparent dissociation constant against Polyamine oxidase (PAO) from pig liver
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 154.26, ALogP 0.92, HBA 2, HBD 2, PSA 24.06, QED 0.42
Compound (SMILES): O=C1Nc2ccc(Cl)c(Cl)c2N2CCNCC12
InChIKey: ZLCXFVKCVPHTIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 272.14, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CCCc1c(O)c(C(C)=O)cc(C(C)=O)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: VYWDHFQLTPQODD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 12.36 nM (pChEMBL 7.909999847412109)
Descriptors: MW 554.05, ALogP 5.12, HBA 9, HBD 3, PSA 155.67, QED 0.31
Compound (SMILES): O=C(O)CCC(C(=O)O)P(=O)(O)O
InChIKey: HHRBAERKINHBJK-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 212.09, ALogP -0.52, HBA 3, HBD 4, PSA 132.13, QED 0.45
Compound (SMILES): CN(C)CCOc1cccnc1
InChIKey: NNKLMOMWOOXRDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 166.22, ALogP 1.02, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1C/C=C\CCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: FSOOXQRRZAINCT-HJYQAKJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 530.66, ALogP 4.19, HBA 7, HBD 2, PSA 106.56, QED 0.51
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)NC1COCC1=O
InChIKey: HXMTXUKKTYGOEU-MLCCFXAWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 396.47, ALogP 0.32, HBA 6, HBD 2, PSA 118.64, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCCCC1)C(=O)NC1COCC1=O
InChIKey: BEIIEAZQZQTIFA-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.42, ALogP 1.18, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1COCC1=O
InChIKey: DBPQNGIJEMKBKS-BHWOMJMDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cysteine protease, cathepsin K.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.48, ALogP 2.21, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: LSBDJGANJWONSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 525.38, ALogP 5.36, HBA 8, HBD 0, PSA 97.36, QED 0.23
Compound (SMILES): Cc1c2c(c(CC(C)N)c3c1CCO3)OCC2
InChIKey: PSEDSSOSMWPGTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for its ability to displace (+/-)[125I]-DOI from 5-hydroxytryptamine 2A receptor in cloned rat cell culture
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 233.31, ALogP 1.75, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): Cc1c2ccoc2c(CC(C)N)c2occc12
InChIKey: JGSDPWBXHNULLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for its ability to displace (+/-)[125I]-DOI from 5-hydroxytryptamine 2A receptor in cloned rat cell culture
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 229.28, ALogP 3.38, HBA 3, HBD 1, PSA 52.3, QED 0.73
Compound (SMILES): O=C(O)C(CS)Cc1ccccc1
InChIKey: ZUEBVBPVXLQMQR-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: In vitro inhibitory activity against glutamate carboxypeptidase II (GCP II) using N-acetyl-L-aspartyl-[3H]L-glutamate as a substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 196.27, ALogP 1.86, HBA 2, HBD 2, PSA 37.3, QED 0.72
Compound (SMILES): CC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: QJNGGDAAGROZDM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 481.98, ALogP 4.88, HBA 7, HBD 2, PSA 118.37, QED 0.48
Compound (SMILES): O=C(O)CCC(CCCSSCCCC(CCC(=O)O)C(=O)O)C(=O)O
InChIKey: FWXRWGOZASTQKI-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.51, ALogP 3.06, HBA 6, HBD 4, PSA 149.2, QED 0.21
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)CS(C)(=O)=O)c1
InChIKey: VEKIKAXYTJSNHF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 546.05, ALogP 3.6, HBA 9, HBD 2, PSA 152.51, QED 0.41
Compound (SMILES): NCCSSCCN
InChIKey: APQPRKLAWCIJEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): CCCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: JACATZVHAVCZHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 584.3, ALogP 6.81, HBA 6, HBD 0, PSA 71.06, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOCCCC
InChIKey: RFFASACUSSXMKN-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: The compound was tested for Ki value against rat whole brain P2 membrane preparation in presence of enzyme inhibitor PMSF.
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.6, ALogP 7.95, HBA 1, HBD 0, PSA 9.23, QED 0.18
Compound (SMILES): Cc1cc(N)nc2c1CCCC2
InChIKey: RGCUFPWLSHCPCA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): Nc1ccc2c(n1)CCC2
InChIKey: HNOVETPPRHXNDM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 134.18, ALogP 1.15, HBA 2, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): Nc1cc2c(cn1)CCCC2
InChIKey: PQJSKRANCYSNLG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 148.21, ALogP 1.54, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): CC(N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(Br)nc1
InChIKey: QKSAQBUVZWITMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 241.13, ALogP 2.61, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): O=C(O)CCC(CCP(=O)(O)O)C(=O)O
InChIKey: NKKKETAADLKALP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 240.15, ALogP 0.12, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1C/C=C\CCCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ATKGTYUGMFKFHM-GGEXRMKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 606.76, ALogP 5.93, HBA 7, HBD 2, PSA 106.56, QED 0.36
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccncc4c3=O)C[C@@H]21
InChIKey: KRBXRJXSCYGFMO-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cnccc4c3=O)C[C@@H]21
InChIKey: DQYOZIINFGPXBN-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4[nH]ccc4c3=O)C[C@@H]21
InChIKey: GGFLSBNZVPANMF-SUMWQHHRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 380.45, ALogP 1.69, HBA 5, HBD 2, PSA 83.12, QED 0.72
Compound (SMILES): CSCCCC(CCC(=O)O)C(=O)O
InChIKey: AXRGKFNGKGNVEI-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 220.29, ALogP 1.7, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)c2ccccc2)c1
InChIKey: JLRRDGMHNRQGQM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 530.03, ALogP 5.6, HBA 7, HBD 2, PSA 118.37, QED 0.3
Compound (SMILES): O=C(O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: YPOHEPOKCFGNMF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.58, ALogP 6.06, HBA 3, HBD 2, PSA 74.6, QED 0.26
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)C2CCCCC2)c1
InChIKey: LUZPZMXRVHRPFI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 536.08, ALogP 6.13, HBA 7, HBD 2, PSA 118.37, QED 0.35
Compound (SMILES): O=C(O)CCCC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)CCCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: OKOLDFKDYPOAFC-ODWJXCKLSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1489.86
Compound (SMILES): O=C(O)CCCC(=O)NCCCC[C@H](C(=O)NCCCOCCCCOCCCNC(=O)[C@H](CCCCNC(=O)CCCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: HNUJJBYDZDHYSV-IEPOFJRRSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1473.86
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: VEXZKKOEFKAIQW-STQMWFEESA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding to phospho-EGFR by ELISA
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 473.38, ALogP -2.83, HBA 7, HBD 7, PSA 240.24, QED 0.15
Compound (SMILES): Cc1sc(-c2nccc(N)n2)nc1-c1ccc(OP(=O)(O)O)cc1
InChIKey: JVVRWWWRERDYBF-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 364.32, ALogP 2.63, HBA 7, HBD 3, PSA 131.45, QED 0.6
Compound (SMILES): O=C(O)CCC(CS)C(=O)O
InChIKey: LDFDXRPEWZHIML-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 178.21, ALogP 0.48, HBA 3, HBD 3, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)CCC(CCS)C(=O)O
InChIKey: SMGZBRVSYVJHCB-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 192.24, ALogP 0.87, HBA 3, HBD 3, PSA 74.6, QED 0.55
Compound (SMILES): O=C(O)CCC(CCCS)C(=O)O
InChIKey: FNLNSQHJKVQCBP-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for the neuroprotective effect determined by inhibition of GCP II
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 206.26, ALogP 1.26, HBA 3, HBD 3, PSA 74.6, QED 0.55
Compound (SMILES): O=C(O)CCC(CCCCCS)C(=O)O
InChIKey: RHHNRXAIWMGSRF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 234.32, ALogP 2.04, HBA 3, HBD 3, PSA 74.6, QED 0.42
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: MFNQYKSTTNQZCY-NGTCRZMDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 546.71, ALogP 4.8, HBA 7, HBD 2, PSA 106.56, QED 0.51
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCCCCOC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: KEKJFJPYOLOXEK-HGKBCKHUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.68, ALogP 4.41, HBA 7, HBD 2, PSA 106.56, QED 0.54
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc3ccccc23)C1
InChIKey: QAHGNZYFTSTHIG-RHSMWYFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.34, ALogP 1.28, HBA 4, HBD 3, PSA 103.86, QED 0.79
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC1SC(O)C(O)C(O)C1O
InChIKey: QVIFEFBNURQVKR-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant against Alpha-Fucosidase
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 180.22, ALogP -1.48, HBA 5, HBD 4, PSA 80.92, QED 0.37
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
InChIKey: PHGWDAICBXUJDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12
InChIKey: PHGWDAICBXUJDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)c(OCCCOc2ccccc2)c1
InChIKey: SGWDWXVUTVSKRO-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.58, ALogP 4.67, HBA 7, HBD 0, PSA 83.53, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)c(OC)c1
InChIKey: IRLOZYMIVQBQPA-UONOGXRCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.43, ALogP 2.83, HBA 6, HBD 0, PSA 74.3, QED 0.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](c2cccs2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N2CCN(c3ccccc3)CC2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.[Na+].[Na+]
InChIKey: UWHBIISPHYTOGL-PFSAEEMXSA-L
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 928.04, ALogP 0.8, HBA 11, HBD 9, PSA 288.54, QED 0.1
Compound (SMILES): C=CCCCCCCCOC(=O)N(CC(C)CC=C)CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: GHKLNEQVYOXYMK-AQKOHMATSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 586.77, ALogP 5.62, HBA 7, HBD 2, PSA 106.56, QED 0.16
Compound (SMILES): C=CCCCCCCCCOC(=O)N(CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)CC=C
InChIKey: KATHEDNFAJDXKF-AQKOHMATSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 586.77, ALogP 5.77, HBA 7, HBD 2, PSA 106.56, QED 0.16
Compound (SMILES): C=CCCCCCCC(OC(=O)N(CCCCC=C)CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)c1ccccc1
InChIKey: BDGQCSMKPSGIHW-YPNBPNOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 662.87, ALogP 7.51, HBA 7, HBD 2, PSA 106.56, QED 0.11
Compound (SMILES): Cc1cnc(N)cc1C
InChIKey: VYQFIVPHBLAONR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: JOHBFPYLJYNSHP-HKUYNNGSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.54, ALogP 4.61, HBA 5, HBD 0, PSA 57.23, QED 0.69
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
InChIKey: ZZORFUFYDOWNEF-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CN1CCCC1c1cncc(Br)c1
InChIKey: VKHLFAFBADEABG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 241.13, ALogP 2.61, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): COc1cncc(C2CCCN2C)c1
InChIKey: UVQCAYYACHJVKG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 192.26, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CC1CCCCCCCCCCCOC(=O)N1CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: CFPRDTFCTNURQJ-OIPMRRPOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.73, ALogP 5.19, HBA 7, HBD 2, PSA 106.56, QED 0.47
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@@H]21
InChIKey: QYTLWWWPYDZRAG-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 391.47, ALogP 2.36, HBA 5, HBD 1, PSA 67.33, QED 0.74
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccnc4c3=O)C[C@@H]21
InChIKey: UUWKLRJOWBMKIO-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ABFBXHHMPDDWJI-QFMMDINMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 979.15, ALogP 1.95, HBA 10, HBD 12, PSA 318.83, QED 0.04
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1)C(=O)O
InChIKey: SEWNZLRDMWIBMJ-VVHYORNTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Leishmania mexicana Cysteine protease B (CPB2.8deltaCTE) was obtained in a solution-phase assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1009.22
Compound (SMILES): Cc1ccnc(N)c1C
InChIKey: GJHFAHVMZHRUFR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): Cc1ccc(N)nc1
InChIKey: CMBSSVKZOPZBKW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(N)=O)c1
InChIKey: TVEFLKDPDJKZTG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 468.94, ALogP 3.47, HBA 7, HBD 3, PSA 144.39, QED 0.5
Compound (SMILES): COC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: MVAAIDWXUZNGKU-ZWKOTPCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 434.53, ALogP 4.08, HBA 6, HBD 1, PSA 86.33, QED 0.75
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)C2CC2)c1
InChIKey: YRPFAUGLERVXFY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 493.99, ALogP 4.96, HBA 7, HBD 2, PSA 118.37, QED 0.45
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: WYIIQKIFHLRJHP-LNOJYWKJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 622.8, ALogP 6.54, HBA 7, HBD 2, PSA 106.56, QED 0.34
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2-c2ccccc2)C1
InChIKey: QDTRLCVOWWXYMA-VQIMIIECSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 340.38, ALogP 1.79, HBA 4, HBD 3, PSA 103.86, QED 0.77
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc3ccccc3c2)C1
InChIKey: IHVKGWYIKGRPEY-RHSMWYFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.34, ALogP 1.28, HBA 4, HBD 3, PSA 103.86, QED 0.79
Compound (SMILES): CCCCc1c(C)[nH]c2c1C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: BTCOKWCUDKSNMX-NNMXSAHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 receptor binding in ICR mouse brain membranes using the radioligand [3H]naltrindole
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.58, ALogP 4.07, HBA 4, HBD 3, PSA 68.72, QED 0.66
Compound (SMILES): COC(=O)N1C[C@@H](C(N)=O)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: WCPSCCFXTKQZTC-LSDHHAIUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.43, ALogP 2.28, HBA 5, HBD 1, PSA 91.09, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)OC(C)C)c1
InChIKey: LXAOXSSCLDXQCM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 497.98, ALogP 4.62, HBA 8, HBD 2, PSA 127.6, QED 0.46
Compound (SMILES): CCN(CC)C(=S)S
InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: YPELFRMCRYSPKZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)O)c1
InChIKey: IZUABFNPDCYSGH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 469.93, ALogP 4.07, HBA 7, HBD 3, PSA 138.6, QED 0.49
Compound (SMILES): O=C(O)[C@H]1C[C@H](NC(=O)N(c2ccccc2)c2ccccc2)c2c(Cl)cc(Cl)cc2N1
InChIKey: OAJRZAZPPHZOAF-VQTJNVASSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.33, ALogP 5.85, HBA 3, HBD 3, PSA 81.67, QED 0.46
Compound (SMILES): CCC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
InChIKey: XVUMUXQGASWUED-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 481.98, ALogP 4.96, HBA 7, HBD 2, PSA 118.37, QED 0.46
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)cccc4c3=O)C[C@@H]21
InChIKey: KKPIEWMOXUDHDQ-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCCCC3)cc2)cc1
InChIKey: NPZDPBHMFYXBRP-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 403.5, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1
InChIKey: BTZXQMHZPVTFBL-YITPRAEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38