lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(Nc2ccccc2)c2ccccc2n1
InChIKey: DPBAXUOBOJIEBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.28, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): SC1=Nc2ccc(-c3ccccc3Cl)cc2C12CCCCC2
InChIKey: UVVYXIGCIQBUPD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 327.88, ALogP 6.18, HBA 1, HBD 1, PSA 12.36, QED 0.6
Compound (SMILES): CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)N(C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccc(O)cc3)N(C)C(=O)CCc3ccc(O)cc3)[C@@H](CCCCN)C(N)=O)cc21
InChIKey: NWPVZZVRQUVYFG-FECLWYEOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1525.73
Compound (SMILES): Cc1cc2c(cc1-c1ncc(-c3ccc(C(=O)O)cc3)s1)C(C)(C)CCC2(C)C
InChIKey: JTKODMXEKWGWCL-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.56, ALogP 6.83, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1
InChIKey: YGFATRWSUQNXGF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 1904 nM (pChEMBL 5.71999979019165)
Descriptors: MW 441.58, ALogP 4.84, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)OCC)cc2)CC1
InChIKey: UCPQKCMISWHLII-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 364.49, ALogP 3.76, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): CCN(CC)C1=CC2OC3=CC(=[N+](CC)CC)C=CC3=C(c3ccccc3C(=O)N(C)[C@H](Cc3ccc(O)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C2C=C1
InChIKey: SKSGVDRAQZKWGG-BGCADYTJSA-O
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1583.88
Compound (SMILES): N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Effective concentration for half maximal stimulation of PI hydrolysis (mGluR1a)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: GZAZQKHMIYBBFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 306.41, ALogP 4.09, HBA 3, HBD 0, PSA 36.26, QED 0.75
Compound (SMILES): COc1cc(NC(=O)CC(=O)Nc2cccc(C)c2)ccc1-c1cnco1
InChIKey: BIOXMABCPDQHQM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.39, ALogP 3.63, HBA 5, HBD 2, PSA 93.46, QED 0.65
Compound (SMILES): COc1cc(NC(=O)CC(=O)Nc2ccccc2)ccc1-c1cnco1
InChIKey: UKWZOWCEYYIFMH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.36, ALogP 3.32, HBA 5, HBD 2, PSA 93.46, QED 0.66
Compound (SMILES): CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: YGINOVSNROOLQF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 408.54, ALogP 4.08, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CCCNC(=O)C(=O)Nc1ccc(-c2cnco2)c(OC)c1
InChIKey: IGTHRIOFORHSFV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.32, ALogP 1.81, HBA 5, HBD 2, PSA 93.46, QED 0.82
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: PAIJMERJJOWHIB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.56, ALogP 4.06, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(C)C)cc2)CC1
InChIKey: ZLRXCJAKKMCEBR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.51, ALogP 3.28, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIKey: WIWCYQGRBALTGQ-VJXWITDGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1039.25
Compound (SMILES): SC1=Nc2ccc(-c3ccc(Cl)cc3)cc2C12CCCCC2
InChIKey: WHMNCJNAOAQIGP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.88, ALogP 6.18, HBA 1, HBD 1, PSA 12.36, QED 0.6
Compound (SMILES): CCC1(CC)C(S)=Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: LHVYMMLAOOQDIC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.87, ALogP 6.04, HBA 1, HBD 1, PSA 12.36, QED 0.66
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCCC3C)cc2)cc1
InChIKey: YRBGYTGVTFSPQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 394.56, ALogP 5.09, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): CC(C)NCCCOc1ccc(-c2ccc(C(=O)N3CCCC3C)cc2)cc1
InChIKey: LZMXLMWDXDQOJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 380.53, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)
Measurement: IC50 = 810.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(Cl)c1
InChIKey: FWCWLBJSNMKVQW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 321.76, ALogP 2.85, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: SNRZSONRAFJJSB-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.44, ALogP 3.62, HBA 4, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): Clc1cccc(N2CCN(c3nc4ccccc4s3)CC2)c1
InChIKey: VCQUFCMLNACVLG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.86, ALogP 4.28, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1
InChIKey: SDQSWBVZTABORA-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.16, HBA 5, HBD 0, PSA 41.74, QED 0.74
Compound (SMILES): Cc1ncoc1-c1ccc(NC(=O)C(=O)NC(C)(C)C)cc1
InChIKey: QBCKNJRUWGSXDR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.35, ALogP 2.5, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): COc1cc(NC(=O)C(=O)NCc2ccccc2)ccc1-c1cnco1
InChIKey: CZZPDSSXQVRKDG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 2.61, HBA 5, HBD 2, PSA 93.46, QED 0.69
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccccc1
InChIKey: OPNPQMRGHWYOAM-LWMIZPGFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 460.51, ALogP 3.3, HBA 4, HBD 4, PSA 115.73, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(CC2CCCCC2)cc1
InChIKey: WWGXOOSMLUSMCT-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 556.68, ALogP 5.42, HBA 4, HBD 4, PSA 115.73, QED 0.25
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)C(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
InChIKey: RLZUJMCQGKSUPO-QSAPEBAKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards recombinant human alpha-1A adrenergic receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 556.61, ALogP 2.65, HBA 7, HBD 2, PSA 109.86, QED 0.26
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: UIJGDDLZLPAKPR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 368.52, ALogP 5.25, HBA 2, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: MQLACMNFOCBPJF-QIFDKBNDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 420.6, ALogP 5.62, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): COc1cc(NC(=O)C(=O)NC2(CO)CCCC2)ccc1-c1cnco1
InChIKey: SYLUQESADATYOP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.38, ALogP 1.71, HBA 6, HBD 3, PSA 113.69, QED 0.7
Compound (SMILES): COc1cc(NC(=O)C(=O)NC(C)(C)CO)ccc1-c1cnco1
InChIKey: DDIZMMHDOACTGO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 333.34, ALogP 1.18, HBA 6, HBD 3, PSA 113.69, QED 0.71
Compound (SMILES): CC1(C)C(S)=Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: LNVKSWCRKBGSFN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.81, ALogP 5.26, HBA 1, HBD 1, PSA 12.36, QED 0.69
Compound (SMILES): C=CCN1C[C@H](C)N(C(c2ccccc2)c2ccccc2)C[C@H]1C
InChIKey: VODDPJUIQWNVTH-MOPGFXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 320.48, ALogP 4.36, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(CC(C)C)cc1
InChIKey: NYHRKBRNAQPJTN-JUERFOTFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 516.62, ALogP 4.5, HBA 4, HBD 4, PSA 115.73, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(Br)c1
InChIKey: XUGKKEMTOBDOSZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.22, ALogP 2.96, HBA 4, HBD 2, PSA 84.23, QED 0.8
Compound (SMILES): Oc1ccccc1N1CCN(c2nc3ccccc3o2)CC1
InChIKey: KBYXPWRYTLGIIC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 2.86, HBA 5, HBD 1, PSA 52.74, QED 0.79
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(-c3cccs3)cc2)CC1
InChIKey: LIQDRNWYHJPONU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.55, ALogP 5.31, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N(C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](CCCCN)C(N)=O
InChIKey: SXYAVSQTBRVYRE-RIINPDRTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1471.59
Compound (SMILES): CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)N(C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccc(O)cc3)N(C)C(=O)CCc3ccc(O)cc3)[C@@H](CCCCN)C(N)=O)ccc21
InChIKey: WUMOOBOQCBFZCV-FECLWYEOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1525.73
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC(C)C)cc1
InChIKey: ZUFDUHYRGVUXON-OBEQGSJMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 621.82, ALogP 7.31, HBA 6, HBD 2, PSA 83.39, QED 0.17
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)NC(C)C)cc2)cc1
InChIKey: WQNKBCTUGFORBA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 368.52, ALogP 4.6, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): C[C@H]1CC[C@H](C)N1C(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: BCJPDCQDUPNYGF-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCCC4C)cc3)cc2)CC1
InChIKey: FOYKBJJFKMBMBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 420.6, ALogP 5.48, HBA 3, HBD 0, PSA 32.78, QED 0.56
Compound (SMILES): CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: BXVVUEGYPVYYSW-BVHINDKJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 408.54, ALogP 3.81, HBA 4, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(-c3cccnc3)cc2)CC1
InChIKey: AFTKXNYVOSKYEX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.51, ALogP 4.64, HBA 3, HBD 0, PSA 19.37, QED 0.59
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4[C@@H](C)CC[C@@H]4C)cc3)cc2)CC1
InChIKey: XLLYVFMFBVAZQF-GOTSBHOMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 434.62, ALogP 5.87, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: HPCXAPXFNINZBJ-SVNIRARHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 536.61, ALogP 4.97, HBA 4, HBD 4, PSA 115.73, QED 0.24
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)NC(C)C)cc3)cc2)CC1
InChIKey: BTGUYDVXWMHSLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 394.56, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CC(C)N(C)C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: YSYSQLLRQJPKIQ-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 396.53, ALogP 3.67, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): O=C(O)CCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: ZVNMEPDFTYGXFJ-WZDPVOGJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 610.6, ALogP 4.05, HBA 6, HBD 5, PSA 179.33, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: XIYLRLVVCIVYNV-GFYZXZBBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 644.66, ALogP 5.13, HBA 6, HBD 5, PSA 162.26, QED 0.11
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CCC)CCC)cc2)CC1
InChIKey: FQQSKPUWXVJXNV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: XTAKZISVCJZVCY-MLCQCVOFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 434.62, ALogP 6.01, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): CC1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1
InChIKey: AZDCRZSQRSOKCG-QBGQUKIHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.61, ALogP 4.38, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): Oc1ccc(C2=Cc3cc(O)ccc3C23Cc2ccccc2C3)cc1
InChIKey: NRJDKQAGGSKGKV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Human Estrogen receptor-alpha
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 326.4, ALogP 4.69, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): c1ccc2oc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: KSTPQTROCLTJMM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 2.88, HBA 6, HBD 0, PSA 50.97, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: WDFPKHUPZPMAJW-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.94, ALogP 3.98, HBA 5, HBD 2, PSA 80.56, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: SAUHQYBXEGARCC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 2 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 273.25, ALogP 2.94, HBA 4, HBD 3, PSA 104.5, QED 0.45
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIKey: KVWDHTXUZHCGIO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: In vitro binding affinity of compound against dopamine neuronal Dopamine receptor D1
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.44, ALogP 3.44, HBA 5, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): C[C@H]1CC[C@H](C)N1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: IBUFHEOAFDYSLT-SKPFHBQLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 422.57, ALogP 4.2, HBA 4, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): C[C@H]1CC[C@H](C)N1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1
InChIKey: QQBOLCRBCDRYEZ-MCEYFSPLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 449.64, ALogP 4.77, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CSc1nnc(-c2ccccc2)n1C
InChIKey: YQMPWJBMMZNZRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 205.29, ALogP 2.2, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)OC)cc2)CC1
InChIKey: RIWKHOKEBHPMFV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.46, ALogP 3.37, HBA 4, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)NCC)cc2)CC1
InChIKey: WEKIARYZTLDJGI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 363.51, ALogP 3.33, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: ITGWIHHUSDZULY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 403.57, ALogP 4.21, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4o3)CC2)cc1
InChIKey: YAORDQFXLRHICI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.15, HBA 4, HBD 0, PSA 32.51, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCNc2nccc(C(N)=O)n2)CC1
InChIKey: NNPHPGSVPQWUHP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 404.9, ALogP 1.86, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.52, ALogP 2.86, HBA 6, HBD 1, PSA 48.3, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: MHNNUSRLYWTBJF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 2 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 273.25, ALogP 2.94, HBA 4, HBD 3, PSA 104.5, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc([N+](=O)[O-])c1O
InChIKey: DZLCFOMBBDNYIQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 2 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 273.25, ALogP 2.94, HBA 4, HBD 3, PSA 104.5, QED 0.45
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2)c(O)c1
InChIKey: XRZHCICQICNYCB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of binding of IL-8 to membranes of cloned CXC chemokine receptor 2 expressed in CHO Cells using [125I]IL-8 radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 253.26, ALogP 2.91, HBA 3, HBD 3, PSA 85.15, QED 0.72
Compound (SMILES): Oc1cccc(C2=Cc3cc(O)ccc3C23Cc2ccccc2C3)c1
InChIKey: NBNSBPOETAKHET-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 326.4, ALogP 4.69, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)C12C(c1cccc(O)c1)=Cc1cc(O)ccc12
InChIKey: JKZZLUQCUCEIFL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.36, ALogP 3.97, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)C12C(c1ccc(O)cc1)=Cc1cc(O)ccc12
InChIKey: NPPJRXCPVFGGRZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 354.36, ALogP 3.97, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=C1c2ccc(OCCN3CCCCC3)cc2C(=O)C12C(c1ccc(O)cc1)=Cc1cc(O)ccc12
InChIKey: HSKXJPNHMGUVPL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 481.55, ALogP 4.83, HBA 6, HBD 2, PSA 87.07, QED 0.51
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccccc1-c1ccccc1
InChIKey: WMBSYCGFXYMNDV-MPSNESSQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.61, ALogP 4.97, HBA 4, HBD 4, PSA 115.73, QED 0.24
Compound (SMILES): CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 602.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 331.87, ALogP 4.88, HBA 3, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: JTMCNPMSTGWZTJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 396.53, ALogP 3.94, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): O=c1c(-c2ccccc2)c(O)c2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JSROBHYYWFFSHZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I]AII binding to angiotensin II receptor of bovine adrenal cortex
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 471.52, ALogP 5.27, HBA 6, HBD 2, PSA 96.69, QED 0.36
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3ccc(=O)n(c23)C1
InChIKey: TZJYXVGLMBIOAB-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 284.4, ALogP 3.05, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OC(F)(F)F)c2)CC1
InChIKey: NIABKVAPFOJEDI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 575.58, ALogP 4.67, HBA 6, HBD 0, PSA 88.62, QED 0.5
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCC(F)(F)F)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: IHXYDMMVEDLUPK-WCSIJFPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 540.56, ALogP 5.28, HBA 3, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCCN1C[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: WUKBUIWOSJSWRV-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 231.34, ALogP 2.82, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C1c2ccccc2C(=O)C1C1C(=O)c2ccccc2C1=O
InChIKey: LRFYPSGRUORTIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was evaluated in vitro for inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.27, ALogP 2.38, HBA 4, HBD 0, PSA 68.28, QED 0.76
Compound (SMILES): O=C1CCC2=C(CCc3cc(Cl)ccc32)N1
InChIKey: HPNWYKAOJZXFSL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 233.7, ALogP 2.91, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2N(CC(=O)N3)C1
InChIKey: LFWCFBPVPREGJJ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 287.41, ALogP 2.49, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3nc(S)n(c23)C1
InChIKey: WEUPAXGYFOUDLZ-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 289.45, ALogP 3.37, HBA 4, HBD 1, PSA 21.06, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OC)c1
InChIKey: PFBDPKQLEODGQE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.47, ALogP 3.39, HBA 5, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OC)c1
InChIKey: OFUQHYVLBCLSMB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.44, ALogP 3.47, HBA 5, HBD 0, PSA 68.31, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc(Br)cc3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DZMDWCWRTGPBTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 551.89, ALogP 7.78, HBA 5, HBD 0, PSA 44.12, QED 0.22
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3ccc(F)c(F)c3)cc21
InChIKey: SMBQGFBYNMMQJM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 305.35, ALogP 4.81, HBA 2, HBD 1, PSA 21.59, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: YCPZDRATCRJDJG-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 408.59, ALogP 5.48, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3CCC(C)CC3)cc2)cc1
InChIKey: WFAHTFBTMDDMHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 408.59, ALogP 5.34, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): CC(C)Oc1noc2c1C[S+](C)CC2.[I-]
InChIKey: XIMUMNJKCQHNPP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 in rat brain membrane
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 214.31, ALogP 1.77, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): Cn1oc2c(c1=O)C[S+](C)CC2.[I-]
InChIKey: BGNOSWUPDIOFLL-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 of rat heart
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 186.26, ALogP 0.28, HBA 3, HBD 0, PSA 35.14, QED 0.55
Compound (SMILES): C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: FAKRSMQSSFJEIM-RNFRBKRXSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): COc1noc2c1CN(C)CC2
InChIKey: RZHYIWSMOFFQER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 in rat brain membrane
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 168.2, ALogP 0.67, HBA 4, HBD 0, PSA 38.5, QED 0.62
Compound (SMILES): O=C1CCC2=C(CCc3ccccc32)N1
InChIKey: HHBUAEFLOSPGQP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 199.25, ALogP 2.25, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): CC1=C(C(=O)O)CC[C@@]2(C)C1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N(C(C)C)C(C)C
InChIKey: ABJZRFNMYUZPFJ-HEHXGUDPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.66, ALogP 6.22, HBA 2, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCC1CCNCC1
InChIKey: ZESRALQQFCOMOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.36, ALogP 5.05, HBA 6, HBD 2, PSA 68.3, QED 0.5
Compound (SMILES): CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 3.63, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)C(C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-KESLLWIESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against DNA -dependent DNA polymerase (DDDP) of HIV-1 RT Nucleic Acid polymerase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cccc(F)c3F)cc21
InChIKey: WVQKUAAPNOSAJW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 305.35, ALogP 4.81, HBA 2, HBD 1, PSA 21.59, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc3c(c2)C(C)(C)OC(S)=N3)c1
InChIKey: UMQGDADSFKJZKD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 299.4, ALogP 4.54, HBA 3, HBD 1, PSA 30.82, QED 0.83
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: CUQLFUMXNAKZSH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 294.38, ALogP 4.41, HBA 3, HBD 1, PSA 45.38, QED 0.79
Compound (SMILES): CCCc1c(O)c(CCCOc2ccc(C3N=NN=N3)cc2)cc2c1CC(CCc1ccccc1)O2
InChIKey: ZMNAIRSRLDYDKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.6, ALogP 7.12, HBA 7, HBD 1, PSA 88.13, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: IIBXRHFYFJVKER-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 396.53, ALogP 3.67, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1
InChIKey: WLXGJKHCMBPMMD-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 423.6, ALogP 4.24, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CSc1nnc(-c2cccs2)n1C
InChIKey: GKGGLWHLQWXTQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.32, ALogP 2.27, HBA 5, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): COc1cc(NC(=O)C(=O)N(C)C(C)(C)C)ccc1-c1cnco1
InChIKey: XAQGNYHTBSUITM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 2.55, HBA 5, HBD 1, PSA 84.67, QED 0.87
Compound (SMILES): COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cnco1
InChIKey: CZCALUZQCFVOLX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 317.35, ALogP 2.2, HBA 5, HBD 2, PSA 93.46, QED 0.85
Compound (SMILES): CC(C)NCCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: MNDSUNWXUSTNDY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 382.5, ALogP 3.59, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): COc1noc2c1C[N+](C)(C)CC2.[I-]
InChIKey: ONSGYLKQCLNYPV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 in rat brain membrane
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 183.23, ALogP 0.82, HBA 3, HBD 0, PSA 35.26, QED 0.6
Compound (SMILES): COc1noc2c1C[S+](C)CC2.[I-]
InChIKey: SCXAWZALXGTNQO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 in rat brain membrane
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 186.26, ALogP 0.99, HBA 3, HBD 0, PSA 35.26, QED 0.61
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: NMAOMCVHZQOUKD-TVSIWPERSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 953.12, ALogP -0.75, HBA 10, HBD 12, PSA 355.66, QED 0.04
Compound (SMILES): Cc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(S)=N3)c1
InChIKey: NGXWFLCNLTYJKI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.41, ALogP 4.72, HBA 3, HBD 1, PSA 45.38, QED 0.77
Compound (SMILES): Oc1cc2c(cc1CCCSc1ccncc1)OC(CCc1ccccc1)C2
InChIKey: KRTUXPSSMGTMQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.54, ALogP 5.45, HBA 4, HBD 1, PSA 42.35, QED 0.41