lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: GCPNKCRRGYTIOQ-AOJVJNHBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.67, ALogP 4.61, HBA 5, HBD 3, PSA 98.07, QED 0.48
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H](O)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: VSBFTVFWFJKINP-WRFREBFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 561.72, ALogP 4.36, HBA 6, HBD 4, PSA 118.3, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C[C@@H]4C[C@@H](O)CC(=O)O4)cc3)C[C@@]21C
InChIKey: AEMCKZFBFDARJV-WRFREBFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.7, ALogP 4.84, HBA 6, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccc3ncccc3n2)s1
InChIKey: NQQBKOGAKSBCSI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.37, ALogP 3.4, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: BDLMBQRBNPDCSS-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.99, ALogP 4.54, HBA 4, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
InChIKey: KHLLMEXZTPDMCY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human mineralocorticoid receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 659.8, ALogP 6.51, HBA 7, HBD 3, PSA 134.27, QED 0.1
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: ILRJJEMRKWAJMZ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIKey: PQDRFBZXRKOETO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.05, ALogP 6.16, HBA 4, HBD 1, PSA 37.27, QED 0.38
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: XDHLEMSKBSBEDC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.02, ALogP 5.42, HBA 6, HBD 1, PSA 63.3, QED 0.4
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccc3ncccc3n2)nc1
InChIKey: QDSPBHAERPGZFL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 273.3, ALogP 3.08, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): O=C(NC1CCN(c2ccncc2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: VGXIAQUUVIGDPS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 518.04, ALogP 5.85, HBA 7, HBD 1, PSA 76.19, QED 0.31
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5c(c4)NCN5)CC3)cccc2c1
InChIKey: XCKMSIBEVNAANY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-Hydroxytryptamine 2A receptor
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.49, ALogP 4, HBA 4, HBD 2, PSA 30.54, QED 0.74
Compound (SMILES): CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: GZYLKYFEFKEDRG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 454.98, ALogP 4.88, HBA 6, HBD 1, PSA 63.3, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3[nH]nnc3c2)CC1
InChIKey: QOTYCLIFPPZNAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-Hydroxytryptamine 2A receptor
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.43, ALogP 2.33, HBA 5, HBD 1, PSA 57.28, QED 0.77
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccc3ncccc3n2)s1
InChIKey: WDANXJFHYRXNLL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.37, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: LFLARVMSGCQYSZ-RKQZMUNISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 548.68, ALogP 4.31, HBA 6, HBD 4, PSA 124.29, QED 0.36
Compound (SMILES): CCN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: ZBYUTHMPEVJBEL-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CC(C)N1CC[C@@H](NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: XDOHRNCCDDHHBW-QGZVFWFLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C
InChIKey: IOUSMYRYFCYRJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 335.46, ALogP 2.94, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]nnc5c4)CC3)cccc2c1
InChIKey: YQSXXLHEQOZMOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.46, ALogP 3.48, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: XFLVHLDPCOIUCD-WMZOPIPTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 3.71, HBA 4, HBD 2, PSA 68.82, QED 0.88
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: KXSHHMIQRGVCEY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by SPA binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.48, ALogP 4.21, HBA 6, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
InChIKey: VZRPAWJLWRARLT-OALUTQOASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.32, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1
InChIKey: AXUALTRIFFIKTO-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 394.39, ALogP 4.72, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2ccccc2)O1
InChIKey: BUOVSGMHPYTFEB-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2Cl)[C@H](c2ccccc2)O1
InChIKey: JVJPGBKNRNWSFH-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 360.84, ALogP 4.35, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2F)[C@H](c2ccccc2)O1
InChIKey: UHXQUDXPVYMGJP-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 3.84, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: OKIVGPUCUWMOIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory activity against human 5-HT2B receptor
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.93, ALogP 3.97, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): CC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: YRBYYAGNAGTAFJ-PMACEKPBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.82, HBA 3, HBD 2, PSA 59.59, QED 0.81
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2c(Cl)cccc2Cl)[C@H](c2ccccc2)O1
InChIKey: QFCGCVSSBVHZEP-RDJZCZTQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1
InChIKey: SRKWVNGRLCTQNV-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.29, ALogP 4.31, HBA 3, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: CMQUKOACSUWXOS-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3)cc2)c2ccccc2n1
InChIKey: MBVFAXQWLSRZPW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 483.59, ALogP 3.3, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2)[C@H](c2ccccc2)O1
InChIKey: MJXOBMVOUJOPJU-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 3.7, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@H](c2ccccc2)O1
InChIKey: CWIGKMNWNMFGJY-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3s2)CC1
InChIKey: YIUMSISCOUIOHZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 549.48, ALogP 4.85, HBA 5, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNC3)cc2)c2ccccc2n1
InChIKey: QKSLJJWUWAALHK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: AXXXSMXGFLLCAC-ROUUACIJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 419.32, ALogP 4.77, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1
InChIKey: WMRYWEHXLWALKB-ROUUACIJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.87, ALogP 4.66, HBA 3, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2Br)[C@H](c2ccccc2)O1
InChIKey: ZVELNGXIEZFZIB-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: OBGOWZOSTXHAGD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 572.27, ALogP 5.68, HBA 4, HBD 1, PSA 48.72, QED 0.29
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: AILCJWWDSWGJPE-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: HHNAHVCOGFTMSQ-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.74, ALogP 5.12, HBA 3, HBD 2, PSA 59.59, QED 0.7
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)s1
InChIKey: CPTTYKNXUVQTGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.28, ALogP 4.99, HBA 4, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: BAGJQDYWVPCFCU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.41, ALogP 4.38, HBA 5, HBD 1, PSA 57.95, QED 0.34
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)O1
InChIKey: RWHAAMDOMGVFSN-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1
InChIKey: RBKIJGLHFFQHBE-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to orexin receptor 1 (unknown origin)
Measurement: Ki = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 484.19, ALogP 5.23, HBA 3, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2s1
InChIKey: PKBFRDZADXJQRC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human D4.4 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 588.34, ALogP 6.14, HBA 4, HBD 1, PSA 35.58, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)s2)CC1
InChIKey: HBYKTDPONPUZPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [3H]8-OH-DPAT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 499.42, ALogP 3.69, HBA 5, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCCC2Cn2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: IGHTWKPRGHQWSS-PAGLGKCASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 590.17, ALogP 3.08, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: UADIYHHRKSUFNM-YPJJGMIRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 590.17, ALogP 3.22, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZLXSMXRIMOZSHG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: SUTQJRNQIINAFC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: YGHRPBJBMRFBDH-SSYAZFEXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 509.09, ALogP 3.56, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCC3)cc2)c2ccccc2n1
InChIKey: KVMYRTIGLLQRFY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.58, ALogP 4.35, HBA 6, HBD 2, PSA 105.59, QED 0.38
Compound (SMILES): CCC1CN=C(N)C1
InChIKey: YDJLYZDTIUKJQI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): C=CCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: PGTJOSSSBWAALE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 509.63, ALogP 3.53, HBA 7, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: PVWTVPDAGBLFIJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCC3)cc2)c2ccccc2n1
InChIKey: MCBALNMZVCCHAP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 2566 nM (pChEMBL 5.590000152587891)
Descriptors: MW 454.55, ALogP 3.96, HBA 6, HBD 2, PSA 105.59, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QDMJDGKLXWJUSU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CCC(C)N1CCCCC1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: YVZMPLJZOFEXTN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.7, ALogP 4.81, HBA 7, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCNCC2)cc1
InChIKey: YEXGHTGVNJDCFJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human melanocortin 4 receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 502.49, ALogP 4.97, HBA 3, HBD 3, PSA 68.76, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: AENHIDVKFOYIJJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 511.64, ALogP 3.89, HBA 7, HBD 2, PSA 108.83, QED 0.33
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: NVVDQMVGALBDGE-KSWFMABOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.45, ALogP 3.26, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CNCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YCBSBKZAEBKTSY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)C1Cc2ccccc2CN1
InChIKey: ZOGSKNWLMZTMHU-SSYAZFEXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 503.05, ALogP 3.43, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C)C3)cc2)c2ccccc2n1
InChIKey: NGBXKQSVMZPDNE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): CCCCCN1CCC(CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YDTKUAMJIYPIGB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 539.7, ALogP 4.67, HBA 7, HBD 2, PSA 108.83, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RLQDDFZTFKMONF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): N=C(N)c1ccc(OCc2ccccc2COc2ccc(C(=N)N)cc2)cc1
InChIKey: DBQNFQRZGKINAU-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: GZPFSVVEOIXUBD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 539.7, ALogP 4.53, HBA 7, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)COC3)cc2)c2ccccc2n1
InChIKey: JTEXDSSTTHRJGK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 456.52, ALogP 2.81, HBA 7, HBD 2, PSA 114.82, QED 0.4
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@H]2n2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: OUXUPILGGCGFJJ-STXVGSIRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 576.15, ALogP 3, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3C)cc2)c2ccccc2n1
InChIKey: OOVNTYFKKPGWIY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 497.62, ALogP 3.65, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)C3)cc2)c2ccccc2n1
InChIKey: HUNBFLZYPNPINY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: HTTGXWWZNURROV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): C[C@@H]1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CCN1
InChIKey: PBZOSRKDAHPMMH-LJQANCHMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity for human Melanocortin 4 receptor as stimulated cAMP release
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCNC3)cc2)c2ccccc2n1
InChIKey: ZYBZWGUZKUJPEX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: QNVRWDPZVVAENF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 2167 nM (pChEMBL 5.659999847412109)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NWEMVUGYMZFTLT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 455.54, ALogP 2.38, HBA 7, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CC(=O)N1CCCC1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: SGKYEMLYQFTLEW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 511.6, ALogP 3.17, HBA 7, HBD 2, PSA 125.9, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: QPYCOBUGIVWEDU-QFIPXVFZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of (S)-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-6-(2,2,2-trifluoroacetamido)hexanamide processing by 7-amino-4-methylcoumarin release based FLIPR
Measurement: IC50 = 785.9 nM (pChEMBL 6.110000133514404)
Descriptors: MW 479.53, ALogP 3.64, HBA 6, HBD 3, PSA 126.74, QED 0.3
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC(c1ccccc1)c1ccccc1)[C@]2(F)C(=O)O
InChIKey: JDGNIRIWWBLMNA-NROPHMHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Binding affinity towards metabotropic glutamate receptor 3 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 385.39, ALogP 2.39, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: FSSDAFCFDRVHKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CCCCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: IGCXXFVEWDCCKV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: KCWUMRBDUUZPAL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 484.57, ALogP 3.59, HBA 7, HBD 2, PSA 114.82, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCNCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VTKKCTKODCNOOX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1
InChIKey: TUZYRFJHUHCUNQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 469.56, ALogP 2.91, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): C[C@H]1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CCN1
InChIKey: PBZOSRKDAHPMMH-IBGZPJMESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity for human Melanocortin 4 receptor as stimulated cAMP release
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: IFZNBBFLMYGGPO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3CC(C)C)cc2)c2ccccc2n1
InChIKey: JCNKARFKCMFPMK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: MMAYTCMMKJYIAM-RUGRQLENSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Competitive antagonist at TRPM8 isolated from mouse dorsal root ganglion cells expressed in HEK T-REx cells assessed as inhibition of menthol-induced intracellular Ca2+ influx by Schlid plot analysis
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 3.26, HBA 4, HBD 1, PSA 54.56, QED 0.85
Compound (SMILES): C#CN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: VACPECYZKUSTIV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 493.59, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: GQEXSMDDEGSZJA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): NC1=NCCS1
InChIKey: REGFWZVTTFGQOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 102.16, ALogP 0.05, HBA 3, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCC(C)N1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDBJJTDYSZNDQT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: UXWAVVXCMUJGHD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.6, ALogP 4.74, HBA 6, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UJCQVXJYOKSWGB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: VMEQJHZAHNCRQC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 483.59, ALogP 3.26, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccccn3)cc2C2(CCCCC2)N1
InChIKey: YLAZOYMBIIKPOA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1ccc2cc(Br)ccc21
InChIKey: ZYGWKDDRPATRQB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P12104
Assay: In vitro inhibitory concentration against intestinal fatty acid binding protein(I-FABP)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 386.25, ALogP 3.4, HBA 5, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): O=C(NC1CN(c2ccncc2)C1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: OVIAMVWKKVORLD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 489.99, ALogP 5.07, HBA 7, HBD 1, PSA 76.19, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCN3C)cc2)c2ccccc2n1
InChIKey: QPQUYVHWOXJEPM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1
InChIKey: LCIIHDPWZSSNGB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 470.55, ALogP 3.34, HBA 7, HBD 2, PSA 114.82, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: FFDFWESIOXOETM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 4.52, HBA 5, HBD 1, PSA 77.76, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: UXCQDNMQHAPVFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.48, ALogP 4.84, HBA 5, HBD 1, PSA 77.76, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CCCCOc1ccccc1C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIKey: YRYWUFDCDFYVLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CCCCOc1ccc(C(=O)n2cc(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: QUCIHCZTHDGJSY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 4.22, HBA 5, HBD 1, PSA 77.76, QED 0.63
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(CCC)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: MREIXXPWQSBOAX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.48, ALogP 5.17, HBA 5, HBD 1, PSA 77.76, QED 0.49
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccc(C(=O)O)cc3)cc2C2(CCCCC2)N1
InChIKey: ZOSTZZLCBBHOHV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.84, ALogP 5, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1
InChIKey: JSHWMJVMONRVOW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 > 67300 nM (pChEMBL 4.171999931335449)
Descriptors: MW 440.98, ALogP 4.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc2C2(CCCCC2)N1
InChIKey: FXUFWAVOAYRFKB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.84, ALogP 5, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CCCCOc1cccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)c1
InChIKey: CHMGDCFWVDYLGZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: ROFCWYRMFXUFSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): NC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1
InChIKey: WQHMBRVYRFOUDL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 369.85, ALogP 4.4, HBA 2, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3cccnc3)cc2C2(CCCCC2)N1
InChIKey: XAWHAEXSGWDZIC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccncc3)cc2C2(CCCCC2)N1
InChIKey: FMESWXOJQKIMDP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: WVHKYPINALNKJJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: In vitro inhibitory concentration against epithelial fatty acid binding protein(E-FABP)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 351.38, ALogP 3.73, HBA 4, HBD 1, PSA 76.37, QED 0.61