lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3)cc2)c2ccccc2n1
InChIKey: MBVFAXQWLSRZPW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
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: 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 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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.87, ALogP 4.66, HBA 3, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccnc3)CC2C(=O)NO)cc1
InChIKey: UCKDGXYIQSPPDL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.57, ALogP 2.21, HBA 7, HBD 2, PSA 129.14, QED 0.29
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2Br)[C@H](c2ccccc2)O1
InChIKey: ZVELNGXIEZFZIB-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 100 nM (pChEMBL 7)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.28, ALogP 4.99, HBA 4, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C(=O)NC)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: OUIRYNJKZCTIHG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.56, ALogP 0.88, HBA 7, HBD 3, PSA 145.35, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccco3)CC2C(=O)NO)cc1
InChIKey: IVXFVTBAZBQGPK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 509.54, ALogP 2.41, HBA 7, HBD 2, PSA 129.39, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: BAGJQDYWVPCFCU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 588.34, ALogP 6.14, HBA 4, HBD 1, PSA 35.58, QED 0.27
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)COC)CC2C(=O)NO)cc1
InChIKey: VVCQPDVATXLSSI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.53, ALogP 1.15, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)s2)CC1
InChIKey: HBYKTDPONPUZPO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-SCH- 23390
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 590.17, ALogP 3.22, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc3ccccc3c1)[C@]2(F)C(=O)O
InChIKey: BBDMJGONEUTSEP-HIGHGGLBSA-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 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 359.35, ALogP 1.95, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZLXSMXRIMOZSHG-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 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: 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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: 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 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): CCCC1CN=C(N)C1
InChIKey: WSOMLXPJARKHAD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): CC(C)C1CN=C(N)C1
InChIKey: PUOKLNVZFQOPOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 126.2, ALogP 1.02, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): C=CCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: PGTJOSSSBWAALE-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 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: 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)CCC3)cc2)c2ccccc2n1
InChIKey: MCBALNMZVCCHAP-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 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: 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 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: 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 4.81, 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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: 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 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: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
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: 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
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: 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 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: 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 539.7, ALogP 4.67, HBA 7, HBD 2, PSA 108.83, QED 0.2
Compound (SMILES): CC1CCN=C1N
InChIKey: IIZNRRGQKIIKRY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CN=C(N)C1
InChIKey: IAGJRVCMUDBZSN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CCC(N)=N1
InChIKey: DDQFWSHGBVMBEM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 98.15, ALogP 0.53, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RLQDDFZTFKMONF-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 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: 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 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(c2ccccc2)CC1)C1Cc2ccccc2CN1
InChIKey: HLDGGCOHIFITNC-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 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 519.05, ALogP 3.43, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: GZPFSVVEOIXUBD-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 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: 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 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 = 260 nM (pChEMBL 6.579999923706055)
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: 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 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: 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 3.11, 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: 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 3.11, 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: Binding affinity for human melanocortin 4 receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
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: 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 3.16, 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: 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 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: 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 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: 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 511.6, 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 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 = 1308 nM (pChEMBL 5.880000114440918)
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration for agonistic activity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.39, ALogP 2.39, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): CCC1CC(C)C(N)=N1
InChIKey: WPWKHPKZOKESJR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CC1CC(N)=NC1C
InChIKey: HLFGYTAETWRDBS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CCC1N=C(N)CC1C
InChIKey: APKCAWUHKKJFRX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CCCC1N=C(N)CC1C
InChIKey: TYAICJLSMGBRPT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: FSSDAFCFDRVHKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
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: 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 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): N=C1CCC2CCCN12
InChIKey: IGTGCXXJCCYMRS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 124.19, ALogP 1.22, HBA 1, HBD 1, PSA 27.09, QED 0.52
Compound (SMILES): N=C1CCC2CCCCN12
InChIKey: VNJHIPCVZNOPEN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 138.21, ALogP 1.61, HBA 1, HBD 1, PSA 27.09, QED 0.54
Compound (SMILES): NC1=NCC2CCCC12
InChIKey: QRVPYEUERURUGX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 124.19, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: KCWUMRBDUUZPAL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: 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): NC1=NC(c2ccccc2)CS1
InChIKey: VMXKVUZBDSURAV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.26, ALogP 1.79, HBA 3, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): N=C1SCC2CCCN12
InChIKey: OZJMNUREDLPRDT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 142.23, ALogP 1.13, HBA 2, HBD 1, PSA 27.09, QED 0.55
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1
InChIKey: TUZYRFJHUHCUNQ-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 469.56, ALogP 2.91, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): N=C1SCC2CCCCN12
InChIKey: SNACQVKQOYWYPP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 156.25, ALogP 1.52, HBA 2, HBD 1, PSA 27.09, QED 0.58
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: Binding affinity for human melanocortin 4 receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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: 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 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: 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 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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.48, ALogP 3.26, HBA 4, HBD 1, PSA 54.56, QED 0.85
Compound (SMILES): NC1=NCC(c2ccccc2)C1
InChIKey: YFYOQDRJFPFZEO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 160.22, ALogP 1.53, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CC1CN=C(N)C1C
InChIKey: YVPMIGCVKYQACC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 112.18, ALogP 0.63, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CCC1CN=C(N)C1C
InChIKey: BIWSZTWZJHYWGX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 126.2, ALogP 1.02, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): C#CN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: VACPECYZKUSTIV-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 493.59, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CCC1CC(N)=NC1C
InChIKey: NMCNOZCNKVOIET-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: GQEXSMDDEGSZJA-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 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): NC1=NCC2CCCCC12
InChIKey: VVYRMIBCBFMCJN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 138.21, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.54
Compound (SMILES): NC1=NCCS1
InChIKey: REGFWZVTTFGQOJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against Endothelial nitric oxide synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 102.16, ALogP 0.05, HBA 3, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CC1CN=C(N)S1
InChIKey: IKFLLHVVKJTHAH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 116.19, ALogP 0.44, HBA 3, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
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: 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 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: 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 482.6, ALogP 4.74, HBA 6, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): CCCCC1CSC(N)=N1
InChIKey: LRIFCAXPRJKRBE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 158.27, ALogP 1.61, HBA 3, HBD 1, PSA 38.38, QED 0.68
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UJCQVXJYOKSWGB-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 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: 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 3.26, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): NC1=NC2CCCC2C1
InChIKey: BJTCDQQHCOHHOO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 124.19, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccccn3)cc2C2(CCCCC2)N1
InChIKey: YLAZOYMBIIKPOA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
InChIKey: REGCDVFJQDPGCA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]spiperone binding to human Dopamine receptor D4.4
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from rat cerebral cortex alpha7 nAChR at 50 nM incubated for 2 hrs by microplate scintillation assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: In vitro inhibitory concentration against epithelial fatty acid binding protein(E-FABP)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.25, ALogP 3.4, HBA 5, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccccc3)cc2C2(CCCCC2)N1
InChIKey: OFWGHMAISKOSQV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5
Measurement: IC50 = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 326.83, ALogP 5.3, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XWZYWFHHLWISBR-SLFFLAALSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.61, ALogP 0.55, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): O=C(NC1CN(c2ccncc2)C1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: OVIAMVWKKVORLD-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
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: 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 469.56, ALogP 2.72, HBA 7, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2cccc(C)c2)CC1
InChIKey: FENSXJYDPMBEKM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]spiperone binding to human Dopamine receptor D4.4 allele
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1
InChIKey: LCIIHDPWZSSNGB-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 470.55, ALogP 3.34, HBA 7, HBD 2, PSA 114.82, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3cccc(C)c3)CC2)c1
InChIKey: NPFOWGQVCMDCCC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]spiperone binding to human Dopamine receptor D4.4
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: ZFHFDLWCYZLOQK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]spiperone binding to human Dopamine receptor D4.4
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.4, ALogP 2.89, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccncc3)CC2)c1
InChIKey: JVUKJJSDYTTXPN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]spiperone binding to human Dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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 EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1
InChIKey: CBHIBSGFEWJCSB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.98, ALogP 4.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): CCCCOc1ccccc1C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIKey: YRYWUFDCDFYVLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 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): CN1CCN(C(=O)c2ccccc2-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)CC1
InChIKey: IVQMDLMXSIXCRU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1
InChIKey: ZXNFVGYFPHSNJJ-ZROIWOOFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.41, ALogP 3.79, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CCCCOc1ccc(C(=O)n2cc(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: QUCIHCZTHDGJSY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 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 EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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 EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 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 EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.85, ALogP 4.4, HBA 2, HBD 3, PSA 84.22, QED 0.73