lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: LGUXIPVCUYLVPH-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 562.69, ALogP 7.08, HBA 6, HBD 2, PSA 88.52, QED 0.16
Compound (SMILES): Cc1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: YMOQBVUGVRAWNM-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 495.58, ALogP 5.79, HBA 5, HBD 2, PSA 84.86, QED 0.19
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(Br)cc2)cc1)C(=O)O
InChIKey: HRFLBDUMTMBRKG-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 560.44, ALogP 6.25, HBA 5, HBD 2, PSA 84.86, QED 0.16
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccccc1OC
InChIKey: YPILMKPHRIMVNF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 616.74, ALogP 4.52, HBA 10, HBD 1, PSA 122.91, QED 0.24
Compound (SMILES): Oc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: FTYZLCRFCPEXDW-CSKARUKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(CO)cc2)C(=O)O)cc1
InChIKey: WVGWSUASRKELLX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 576.65, ALogP 6.1, HBA 7, HBD 3, PSA 121.89, QED 0.14
Compound (SMILES): CSc1nc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)s1
InChIKey: SJCMFFSBQPFMEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 588.71, ALogP 5.86, HBA 10, HBD 2, PSA 117.79, QED 0.13
Compound (SMILES): CC1(C)CC(NC(=O)/C=C/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)CC(C)(C)N1
InChIKey: FIFZDWIUHFWXLX-KQQUZDAGSA-N
Target: Adenosinetriphosphatase (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8A2
Assay: Compound was tested for in vitro inhibition of osteoclast vacuolar acid pump
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.37, ALogP 4.47, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZZLLEVLMZDJINU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 535.6, ALogP 5.68, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): COc1ccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1OC
InChIKey: PFGWLQWRDQKFQX-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.63, ALogP 6.05, HBA 6, HBD 2, PSA 94.09, QED 0.15
Compound (SMILES): CC(=O)c1ccc(OCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: SNFQZLBQSNZLEA-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 523.59, ALogP 5.69, HBA 6, HBD 2, PSA 101.93, QED 0.17
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1Br
InChIKey: JFXWLOHKRGMICX-PUZBXXCTSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity constant against HSV-1 thymidine kinase
Measurement: Ki = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 317.14, ALogP -0.4, HBA 5, HBD 3, PSA 95.32, QED 0.69
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIKey: BETHXCLHMRGYBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor by radioligand binding assay
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 361.84, ALogP 4.04, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MKSKXWLYJAKFCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 570.05, ALogP 6.34, HBA 7, HBD 2, PSA 104.9, QED 0.17
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccccc2CCCCCC[C@@H]1CS
InChIKey: KGOLFZSTQPOJBW-CVEARBPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): Oc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: PLFIENBMRIJZNH-OWOJBTEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): Cc1ccccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: UVEDSGIRBNWXOO-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.55, ALogP 5.91, HBA 4, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCCCC[C@@H]1CS
InChIKey: VJXGETICKRSWGC-IAGOWNOFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.5, ALogP 3.24, HBA 3, HBD 3, PSA 66.4, QED 0.72
Compound (SMILES): CC(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)Cc1ccccc1
InChIKey: OTCJCDRKVACGTC-POYPGSECSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 493.6, ALogP 6.28, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)OC(C)C)C(=O)O)cc1
InChIKey: KLDMJDLANANFFR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 528.61, ALogP 5.94, HBA 7, HBD 2, PSA 110.89, QED 0.22
Compound (SMILES): O=C(O)CCCOc1ccccc1NC(=O)/C=C(/c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1)C1CC1
InChIKey: OMMUNNNYBDHATA-UQRQXUALSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: 5 alpha- reductase inhibitory activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 606.67, ALogP 8.23, HBA 4, HBD 2, PSA 80.56, QED 0.11
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: YZBOMOUHKKEBDP-AWCRTANDSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.77, ALogP 6.77, HBA 6, HBD 3, PSA 108.75, QED 0.13
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIKey: BGWGORXFGYPUAF-SWLSCSKDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.47, ALogP -0.12, HBA 7, HBD 3, PSA 134.27, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: IWJCPVCPLCTWHT-XJKSGUPXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.54, ALogP 0.15, HBA 7, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: WIWASQOQNPNFMY-SMDDNHRTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.48, ALogP -0.63, HBA 7, HBD 2, PSA 133.32, QED 0.48
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C1=O
InChIKey: UGIVRDOCHMXQLW-SZNDQCEHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: ADBJQPXZUYOOEQ-VLIAUNLRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.41, ALogP 2.86, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: BDLXCRNZHKNUCS-VFNWGFHPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.43, ALogP 2.65, HBA 4, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): c1ccc(NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: SYTXFJLANOSNFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 415.55, ALogP 3.9, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1
InChIKey: ZLFLXBCKFALASU-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.6, ALogP 4.07, HBA 5, HBD 3, PSA 69.11, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: KJQLQEWCQDLQEA-GXFFZTMASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.42, ALogP -0.77, HBA 7, HBD 2, PSA 136.56, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: PDYICDUZWJCQQF-MAUKXSAKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.52, ALogP 0.83, HBA 7, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): COc1ccccc1CCN1CCN(CCCc2ccccc2)CC1
InChIKey: VXHNZWJDUQQSEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIKey: BRSYUNJNYYWNHY-SZNDQCEHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): COc1cccc2oc(-c3ccc(F)cc3)cc(=O)c12
InChIKey: KMZLUSUMKZLCBD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 270.26, ALogP 3.61, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1
InChIKey: PKLJUXFGICQUNP-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CNCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: JXVBEWOAJQNHNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.64, ALogP 4.14, HBA 6, HBD 3, PSA 90.87, QED 0.31
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: VXVNMUQIRGITQV-WMLDXEAASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.56, ALogP 0.54, HBA 7, HBD 2, PSA 133.32, QED 0.33
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: PPMWKOUCHYHRKC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1
InChIKey: HGOXUQUWFDSTAA-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.56, ALogP 3.41, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): c1ccc(C2CCCCN2C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: WGWBIIDCWJHIOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 468.65, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.4
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2C1
InChIKey: GXQXCSXSNUMKJD-XJDOXCRVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 410.47, ALogP 1.88, HBA 5, HBD 4, PSA 120.9, QED 0.42
Compound (SMILES): CC1CCN(CCc2ccccc2)CC1
InChIKey: HRWOMUZLXQICPU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 203.33, ALogP 2.96, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCc1ccccn1
InChIKey: FYIDUMMKLNXSFF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 493.61, ALogP 5.76, HBA 4, HBD 2, PSA 80.32, QED 0.31
Compound (SMILES): Clc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1Cl
InChIKey: MXPILNNLSULRSB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 377.36, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): COc1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: OTYCWDJAFZNXAF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(O[C@H]4CCN(C(=N)N)C4)cc3)cc2C1
InChIKey: KEMVTEALAWDZSJ-XJDOXCRVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.52, ALogP 1.49, HBA 5, HBD 5, PSA 161.98, QED 0.33
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)C1
InChIKey: HMCODFFVZZHCLM-HMTLIYDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.53, ALogP 2.59, HBA 5, HBD 4, PSA 135.96, QED 0.39
Compound (SMILES): O[C@H]1Cc2ccccc2C1NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: WAFWIRIIXUFABJ-QBHOUYDASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.59, ALogP 3.39, HBA 6, HBD 3, PSA 82, QED 0.4
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: VVZFBVIPGIVQRI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.4, ALogP 0.77, HBA 6, HBD 4, PSA 132.96, QED 0.36
Compound (SMILES): CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1
InChIKey: HBEWWMJAYHPHBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 471.61, ALogP 4.56, HBA 5, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCC[C@@H]2CCCc3c(OC)cccc32)CC1
InChIKey: INGWKGCHJJYQIB-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN(C2CCCN(c3ccccc3)C2)C1=O
InChIKey: KUMPYNAQSAMMEH-CMTDTASOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 in experiment 2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.73, ALogP 3.21, HBA 6, HBD 2, PSA 107.37, QED 0.43
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HDBHDPIRGZHXCM-AZUAARDMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.58, ALogP 2.54, HBA 5, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HAIGFFSNUYJTQK-MAUKXSAKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.52, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: ZZEIPXVXVCUKGA-XJKSGUPXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.47, ALogP 0.82, HBA 6, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC[C@H]2CCCc3c(OC)cccc32)CC1
InChIKey: INGWKGCHJJYQIB-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): COc1cccc2c1CCC[C@@H]2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJXBWDNNWDVMN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.38, ALogP 1.09, HBA 7, HBD 3, PSA 150.08, QED 0.4
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)c3ccc(OC)cc3)CC2)cc1
InChIKey: OIZIPNKDGRHAPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 585.71, ALogP 4.5, HBA 7, HBD 3, PSA 134.19, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: XSMMFHYHIAOGPC-QGTPRVQTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.55, ALogP 0.64, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): CNCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: PJWUXKNZVMEPPH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase alpha-catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95J97
Assay: Inhibitory constant against cAPK (PKA)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.34, ALogP 0.73, HBA 4, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: YVCCTHCWKOIESX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.51, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: PFIFGQWOKBQYID-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.41, ALogP 1.49, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): C=CCOC(=O)N1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)C1
InChIKey: YAKWWGRPUVLVJG-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 522.6, ALogP 3.4, HBA 7, HBD 2, PSA 127.41, QED 0.22
Compound (SMILES): C=CCN1CCC2c3cc(O)ccc3CC1C2C
InChIKey: ZOJJMIHMCCDEFD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using PCP as radioligand at a concentration of 10e-5 M
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 243.35, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.31, ALogP 0.47, HBA 4, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)NO)cc1
InChIKey: HCQXIXVRBXTURQ-NZQKXSOJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.56, ALogP 2.43, HBA 6, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCN[C@@H]2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1
InChIKey: SBIQGLZKCCTUIC-HEHGZKQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.5, ALogP 0, HBA 7, HBD 4, PSA 145.27, QED 0.25
Compound (SMILES): CCCN([C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1)S(C)(=O)=O
InChIKey: CPBPQYOAJUZJNL-SWLSCSKDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.52, ALogP 0, HBA 7, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: YNSHKUPPIHHCNP-MAUKXSAKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.56, ALogP 0.19, HBA 8, HBD 2, PSA 146.21, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: YQLGIKXRTZJNLK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.59, ALogP 4.23, HBA 5, HBD 2, PSA 70, QED 0.44
Compound (SMILES): OC(COc1ccccc1C(O)CCc1ccccc1)CN1CCCCC1
InChIKey: FZGNNKKEFBVGIM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.51, ALogP 3.58, HBA 4, HBD 2, PSA 52.93, QED 0.71
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccccc1
InChIKey: JCDNSQAJVDJBNH-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.61, ALogP 3.53, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(=O)(=O)c3cn(C)cn3)C[C@@H]2C(=O)NO)cc1
InChIKey: OPSKOPUCTQQUTB-WMLDXEAASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 501.59, ALogP 0.21, HBA 9, HBD 3, PSA 159.93, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIKey: LKSVLIAQUIGTTF-SCLBCKFNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.54, ALogP 0.32, HBA 8, HBD 3, PSA 151.34, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCN[C@H]2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): COc1cccc2c1CCC[C@H]2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCN[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: XXFJWMXXEYWBBT-SMDDNHRTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 357.43, ALogP 0.33, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: ZEDSMYWEJHIELA-JOYOIKCWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.44, ALogP -1.12, HBA 7, HBD 3, PSA 142.11, QED 0.41
Compound (SMILES): CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: QGFYFOHMBDMGBZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(C)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TZQQXIZDSZWWPC-GXFFZTMASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.47, ALogP -0.78, HBA 7, HBD 2, PSA 133.32, QED 0.47
Compound (SMILES): NC(N)=NCCCC(N)C(=O)N1CCCCC1
InChIKey: BJEKZAHKFCREOG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 241.34, ALogP -0.62, HBA 3, HBD 3, PSA 110.73, QED 0.34
Compound (SMILES): CN(C)C[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: BWZDZVYAFFWRJC-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.65, ALogP 4.04, HBA 6, HBD 2, PSA 65.01, QED 0.37
Compound (SMILES): COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: WUVSVKLVNMIEJM-WMLDXEAASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.52, ALogP -0.2, HBA 8, HBD 2, PSA 145.79, QED 0.15
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: DZKGMYCNIICGIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.47, ALogP 4.37, HBA 5, HBD 1, PSA 46.22, QED 0.58
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
InChIKey: DJDHRNOOCBDZKP-KKUQBAQOSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.65, ALogP 5.15, HBA 6, HBD 3, PSA 122.16, QED 0.2
Compound (SMILES): C[C@H](O)[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: AMZZHMUOOCFWEG-DCFHFQCYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CC(C)=CCCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: FNCSEFKHEOBIBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.61, ALogP 4.43, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O
InChIKey: YBPDYJXZXAPGSU-MAUKXSAKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.54, ALogP 0.95, HBA 7, HBD 2, PSA 136.56, QED 0.17
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O
InChIKey: YCKAPRALLQTAKS-WMLDXEAASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 466.52, ALogP 0.56, HBA 7, HBD 2, PSA 136.56, QED 0.23
Compound (SMILES): Cc1cc2cc3c(cc2n1C)CCN3C(=O)Nc1cccnc1
InChIKey: CQJPEGFBIWGAGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.37, ALogP 3.48, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CC(C)n1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: TZEIZXHFBFGZST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Inhibition of 5-HT binding to 5-HT2B receptor of Rat stomach fundus
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 320.4, ALogP 4.21, HBA 3, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CN(CC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1
InChIKey: VKHZOVXQNVSNRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 492.65, ALogP 3.71, HBA 6, HBD 1, PSA 87.12, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(C2=NCCN2)[nH]c2ccc(Cl)cc12
InChIKey: APPCBFIMNYYQRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against K103N mutant of HIV-1 reverse transcriptase
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.84, ALogP 3, HBA 4, HBD 2, PSA 74.32, QED 0.75
Compound (SMILES): CCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: XWBLHPDICBKAEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin as substrate
Measurement: IC50 >= 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OC(=O)c1ccccc1
InChIKey: DFOCXJWVMPSDCT-UWKZYUMSSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibition of porcine pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 698.88, ALogP 8, HBA 7, HBD 3, PSA 131.03, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: STCDJTWBNWJNLP-KGSPXNQHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1669.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VLMJSBZOGGFEED-JDFSLKTNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1551.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-VOOUCTBASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 5 receptor expressed in HEK293 cells; N = 4
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1570.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](Cc3ccccc3)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: NXRASPQMAAGLPZ-DFCKQENNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 553.64, ALogP 2.28, HBA 7, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-WCBMZHEXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand
Measurement: Ki = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): NC1CC1c1c[nH]c2ccc(F)cc12
InChIKey: CFGZJSVULAXTDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 190.22, ALogP 2.12, HBA 1, HBD 2, PSA 41.81, QED 0.71
Compound (SMILES): OC[C@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: YPEQXGWOFIAQCB-MHZLTWQESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.61, ALogP 3.72, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(CCCO)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: XQQSBBFHMOBJIE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.58, ALogP 6.6, HBA 2, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@@H](F)C2)CC1
InChIKey: MXMXMYWNGBMDEJ-IMSXRSKXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.55, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)CC1
InChIKey: KYYKFSMOYWOWFU-RDPSFJRHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.54, ALogP 4.25, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1
InChIKey: SCFOSBYRXXJTEX-SSPYTLHUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 400.56, ALogP 2.97, HBA 4, HBD 3, PSA 72.8, QED 0.62
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
InChIKey: BJPVWSFKCREITM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.54, ALogP 2.53, HBA 5, HBD 3, PSA 129.18, QED 0.44
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1
InChIKey: RZDQDYGREGZPAT-SLEUVZQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease -3 (stromelysin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.47, ALogP -0.39, HBA 7, HBD 4, PSA 145.27, QED 0.33
Compound (SMILES): CCCN(C(=O)[C@@H](O)CCc1ccccc1)[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: PTGMPWHDIULCAR-PMOQBDJRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 519.62, ALogP 1.56, HBA 7, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): CCCN(C(=O)[C@H](C)O)[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: PQPJWKCPMXIWMW-HEHGZKQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 429.5, ALogP -0.05, HBA 7, HBD 3, PSA 136.48, QED 0.39
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: ULDXUWXTVRRUND-SWLSCSKDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.52, ALogP 0.05, HBA 7, HBD 3, PSA 142.11, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NCCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: KUEURUPTKRCKAQ-QFBILLFUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.5, ALogP 1.16, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-WSRVCNIUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Intracellular cAMP accumulation in human Melanocortin 3 receptor functional assay.
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1527.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: DQXUWRWXYMJLHB-RIFZZMRRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease -2 (gelatinase-A)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 477.54, ALogP 1.05, HBA 7, HBD 3, PSA 134.27, QED 0.36