lovingscience/chembl-v37-raw-activities huggingface dataset:
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)C2(Cc3ccccc3C2)NC1=O
InChIKey: MRTZKSVZTFRCPS-LGLZGICMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 975.16, ALogP 0.45, HBA 9, HBD 11, PSA 326.98, QED 0.05
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(C(F)(F)F)cc2)NC1=O
InChIKey: HLHOGWQWYVRLCK-VYEPDBDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1031.15
Compound (SMILES): C=CCN1CCC2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-AWKYBWMHSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNC(=O)CC(C)(C)C)c1C
InChIKey: GBHZRMWZYDRRRK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration against Endothelin A receptor
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 522.63, ALogP 5.47, HBA 7, HBD 2, PSA 127.33, QED 0.31
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2)c1C
InChIKey: LJGUZUROJOJEMI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to AT1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): CCCc1c(O)c(CCCOc2ccccc2)cc2c1CC(CCc1ccccc1)O2
InChIKey: QKEWWNWANRHBTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.56, ALogP 6.29, HBA 3, HBD 1, PSA 38.69, QED 0.39
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2)CC1
InChIKey: BODZKVYCWCXDCS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 422.57, ALogP 4.33, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1cccc(CN2CC[C@H](NC(=O)c3cc(Cl)c(NC(=O)C4CC4)cc3OC)C2)c1.O=C(O)C(=O)O
InChIKey: RENIYGSHTKPTEZ-LMOVPXPDSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity against human Dopamine receptor D4 versus hD2, hD3 receptor
Measurement: Ki = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 457.96, ALogP 3.71, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3cc(Br)cc(OC(F)(F)F)c3)cc21
InChIKey: FXVPGONKQHRTRT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.26, ALogP 6.2, HBA 3, HBD 1, PSA 30.82, QED 0.57
Compound (SMILES): Cc1cc(Br)cc(-c2ccc3c(c2)C(C)(C)OC(S)=N3)c1
InChIKey: WUJWTXWFRXJYKR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.29, ALogP 5.61, HBA 2, HBD 1, PSA 21.59, QED 0.65
Compound (SMILES): Oc1cc2c(cc1CCCSc1nc3ccccc3s1)OC(CCc1ccccc1)C2
InChIKey: ORCVUHCKQLQJTL-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 447.63, ALogP 6.66, HBA 5, HBD 1, PSA 42.35, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)cc(C(C)(C)C)c1
InChIKey: VEAHYIFQNRGWBM-AUQMWIRBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.76, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: YBUBNNZIJZMUDV-WBDNBOLYSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity for 3-beta-hydroxysteroid dehydrogenase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 516.65, ALogP 6.86, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): O=C(O)c1ccc(OCCCc2cc3c(cc2O)CC(CCc2ccccc2)O3)cc1
InChIKey: UBYBQLNYPJUZBV-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.49, ALogP 5.04, HBA 4, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: WDFPKHUPZPMAJW-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 442.94, ALogP 3.98, HBA 5, HBD 2, PSA 80.56, QED 0.58
Compound (SMILES): CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: GKJWXEORYGBJFS-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.92, ALogP 3.73, HBA 5, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: LNGUSSHELAJOGC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.61, ALogP 5.56, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC
InChIKey: IDZASIQMRGPBCQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.48, ALogP 3.71, HBA 4, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CCOc1noc2c1C[S+](C)CC2.[I-]
InChIKey: YSCXRRGPFXTFLP-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was tested for the inhibition of [3H]quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M2 in rat brain membrane
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 200.28, ALogP 1.38, HBA 3, HBD 0, PSA 35.26, QED 0.68
Compound (SMILES): C#CCOc1noc2c1C[S+](C)CC2.[I-]
InChIKey: XYPQPGUOMXIHEV-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 210.28, ALogP 0.99, HBA 3, HBD 0, PSA 35.26, QED 0.54
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(Cc3cccnc3)CC(OCCC)OCCC)cc2)CC1
InChIKey: VYQOBDLPNBDMFR-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.78, ALogP 5.8, HBA 6, HBD 0, PSA 58.14, QED 0.16
Compound (SMILES): COc1nc2c(SCCCc3cc4c(cc3O)CC(CCc3ccccc3)O4)cccc2cc1C(=O)O
InChIKey: YXMJGXWIWGTRJM-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.63, ALogP 6.31, HBA 6, HBD 2, PSA 88.88, QED 0.19
Compound (SMILES): CSCCC(N)C(=O)c1nccs1
InChIKey: YWEWLHPJNUSPLP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Compound was evaluated for inhibition of Staphylococcus aureus Methionine aminopeptidase 1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 216.33, ALogP 1.41, HBA 5, HBD 1, PSA 55.98, QED 0.76
Compound (SMILES): CSCCC(N)C(=O)c1ccccn1
InChIKey: ARURVSWVWKOIIJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Compound was evaluated for inhibition of Staphylococcus aureus Methionine aminopeptidase 1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 210.3, ALogP 1.34, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): COc1cc(NC(=O)C(=O)Nc2cccc(CNC(=O)O[C@@H]3CCOC3)c2)ccc1-c1cnco1
InChIKey: DCYWYFGRSOLDNK-GOSISDBHSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.48, ALogP 2.94, HBA 8, HBD 3, PSA 141.02, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3csc4ccccc34)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PTAMYKPZICAZTG-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 = 1 nM (pChEMBL 9)
Descriptors: MW 529.09, ALogP 8.23, HBA 6, HBD 0, PSA 44.12, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)CC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XSVKENMLGSEFEJ-IBGZPJMESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 < 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 456.97, ALogP 4.37, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): CN(C)CC[C@H]1CN(C)C(=S)c2cccnc2O1
InChIKey: DPPDPATYPQFYDL-JTQLQIEISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding to the Histamine H1 receptor in guinea pig cortex
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 265.38, ALogP 1.4, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(C(=O)c2ccccc2)cc1)C(C)(C)C
InChIKey: JAUBLRWRUUJACD-YNMFNDETSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 514.6, ALogP 4.63, HBA 4, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)CNCC2
InChIKey: FCTMZZUXBMQAER-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 147.22, ALogP 1.64, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): COc1cc(NC(=O)C(=O)NNc2ccccc2)ccc1-c1cnco1
InChIKey: NYZZSVPUPILAFQ-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 352.35, ALogP 2.43, HBA 6, HBD 3, PSA 105.49, QED 0.48
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: MWZGFNQPOBKFOJ-BVDFDZHASA-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 594.65, ALogP 5.23, HBA 5, HBD 4, PSA 142.03, QED 0.18
Compound (SMILES): NCCCCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: CPGHOZLHXUIXPD-BVDFDZHASA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 609.66, ALogP 4.31, HBA 6, HBD 5, PSA 168.05, QED 0.11
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)CC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XSVKENMLGSEFEJ-LJQANCHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 456.97, ALogP 4.37, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): COC(=O)NCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: RMSYZZDLBCSCEN-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 613.81, ALogP 4.16, HBA 8, HBD 3, PSA 129.73, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc([N+](=O)[O-])cc3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LCWLZWRNZWPYIQ-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 517.99, ALogP 6.92, HBA 7, HBD 0, PSA 87.26, QED 0.18
Compound (SMILES): CCCCC(N)C(=O)CNC1CC1
InChIKey: RRBXQUJIDMTEET-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Compound was evaluated for inhibition of Staphylococcus aureus Methionine aminopeptidase 1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 184.28, ALogP 0.82, HBA 3, HBD 2, PSA 55.12, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc2c(c1)CNCC2
InChIKey: NGQHLYGRTFVUEM-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 201.19, ALogP 2.35, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): Cc1c(S)[nH]c2ccc(-c3cccc(Cl)c3)cc12
InChIKey: SZJFTLLSSOBHAZ-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 273.79, ALogP 5.09, HBA 1, HBD 2, PSA 15.79, QED 0.57
Compound (SMILES): CN1C(=S)C2(CCCCC2)c2cc(-c3cccc(Cl)c3)ccc21
InChIKey: YUHUDFNACGMAST-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 341.91, ALogP 5.99, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc(Cl)cc3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QJGXMUYGXCZPKR-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.44, ALogP 7.67, HBA 5, HBD 0, PSA 44.12, QED 0.25
Compound (SMILES): CC(C)CC(CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(=O)NCC(C)(C)C
InChIKey: CNYHJEUOGUPPHL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.57, ALogP 5.87, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
InChIKey: JEYWNNAZDLFBFF-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 425.57, ALogP 6.08, HBA 3, HBD 0, PSA 21.7, QED 0.46
Compound (SMILES): SC1=Nc2ccc(-c3cccc(Cl)c3)cc2C12CCCC2
InChIKey: MKIGJOKMZUSJGM-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 313.85, ALogP 5.79, HBA 1, HBD 1, PSA 12.36, QED 0.64
Compound (SMILES): SC1=Nc2ccc(-c3cccc(Cl)c3)cc2C12CCC2
InChIKey: NKQALBXOTQZTPF-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 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.83, ALogP 5.4, HBA 1, HBD 1, PSA 12.36, QED 0.68
Compound (SMILES): c1ccc(Cc2ccc3c(c2)CNCC3)cc1
InChIKey: VMBKQHVXRMDVNK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 223.32, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3cccc(Br)c3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DDKPQYHRYNCYMI-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.89, ALogP 7.78, HBA 5, HBD 0, PSA 44.12, QED 0.22
Compound (SMILES): CC(C)CC(CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(=O)NC(CO)C(C)(C)C
InChIKey: QEJJWFRQRSNLSQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 473.59, ALogP 5.23, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc(C(=O)O)cc3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SXWQDBOMSBIMCY-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.01, ALogP 6.71, HBA 6, HBD 1, PSA 81.42, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc(F)cc3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GXVWQLFNVDVNAU-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.99, ALogP 7.15, HBA 5, HBD 0, PSA 44.12, QED 0.26
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: JARKBKXFXXHBPC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 382.5, ALogP 3.59, HBA 4, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): CCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QTPPYQBUYPBJIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace [3H]8-hydroxy-2-(di-n-propylamino) tetralin binding from 5-hydroxytryptamine 1A receptor site in rat brain hippocampus
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 280.84, ALogP 4.04, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): Oc1ccc2cccc(N3CCNCC3)c2c1
InChIKey: JHFGCEGHEXXYGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 228.29, ALogP 1.96, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: PZWHEQIOEMDZEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 401.94, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NAUDPBJHJUYRNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 412.49, ALogP 2.94, HBA 6, HBD 1, PSA 87.95, QED 0.39
Compound (SMILES): O[C@@H](CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: BICKFAXGTIZARA-SANMLTNESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.55, ALogP 4.42, HBA 4, HBD 1, PSA 35.94, QED 0.52
Compound (SMILES): O[C@H](CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: BICKFAXGTIZARA-AREMUKBSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.55, ALogP 4.42, HBA 4, HBD 1, PSA 35.94, QED 0.52
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCCl)CC2)C1
InChIKey: CBSLTWYHIKTWIP-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 575.2, ALogP 5.05, HBA 6, HBD 2, PSA 91.4, QED 0.37
Compound (SMILES): CCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: VFAFHVAMVOWFAO-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.76, ALogP 4.83, HBA 6, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-XIJSCUBXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: YGHLYBIUVOLKCV-SMDDNHRTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CNC(=O)[C@@H](C)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1
InChIKey: LDXVOPWYFPAQDQ-HWYAHNCWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.54, ALogP 3.96, HBA 3, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2ccc(OCCCNC(C)C)cc2)cc1
InChIKey: ZATFLKXCKRBULK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.52, ALogP 4.6, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(OCCCN3[C@@H](C)CC[C@@H]3C)cc2)cc1
InChIKey: UGUBZQPWYRWCTQ-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 394.56, ALogP 5.13, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1Br
InChIKey: JZBNYZCKVBXHSV-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.05, ALogP 4.43, HBA 3, HBD 3, PSA 85.15, QED 0.64
Compound (SMILES): N#Cc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: ARQRXWXRYLWRTM-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 366.6, ALogP 4.32, HBA 3, HBD 3, PSA 85.15, QED 0.69
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1Cl
InChIKey: DBRVLDHXULWYPR-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.6, ALogP 4.32, HBA 3, HBD 3, PSA 85.15, QED 0.69
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZZHKHRXDQLQSFW-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.59, ALogP 4.01, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: LWMCPEHFZMNVIG-YPHBKRNWSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.66, ALogP 5.42, HBA 5, HBD 4, PSA 142.03, QED 0.13
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: LWMCPEHFZMNVIG-DQZOQLMQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 628.66, ALogP 5.42, HBA 5, HBD 4, PSA 142.03, QED 0.13
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4c3C(=CC4)C[C@H]2N(C)C1
InChIKey: CTVAPGCBERCRDO-BHIYHBOVSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 339.48, ALogP 3.24, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccccc1)C(C)(C)C
InChIKey: ROFAQOFULLWONA-KEKNWZKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 458.54, ALogP 3.98, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: KATBPZLMXQIZLF-BBMPLOMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.62, ALogP 4.99, HBA 3, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc([N+](=O)[O-])cc3)cs1)c(C)n2C(=O)c1ccc(Br)cc1
InChIKey: TYBRBICVEBVROP-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.45, ALogP 7.03, HBA 7, HBD 0, PSA 87.26, QED 0.16
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)o1
InChIKey: UYFHSWNUZWVHGH-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 308.41, ALogP 4.99, HBA 3, HBD 1, PSA 49.29, QED 0.75
Compound (SMILES): SC1=Nc2ccc(-c3ccc(Cl)s3)cc2C12CCCCC2
InChIKey: LOGUDFPBAHTLDM-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 333.91, ALogP 6.24, HBA 2, HBD 1, PSA 12.36, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)N1CCCC1
InChIKey: JZHDQHGQDMAYSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 394.52, ALogP 3.69, HBA 4, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)O)OCc1ccccc1
InChIKey: OSYGUMDOKIEOQI-UYTNTSMZSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 618.63, ALogP 4.15, HBA 6, HBD 5, PSA 170.71, QED 0.12
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1
InChIKey: VIKJECVSALYBJB-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.16, ALogP 3.67, HBA 3, HBD 3, PSA 85.15, QED 0.73
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: PLWURTBQJOHKIS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 396.53, ALogP 3.94, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCC1CCCCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: PNXGQJYPAQEZOP-XIJSCUBXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 554.71, ALogP 6.3, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC1CCCCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: LQDHQVJPGDBOJR-CPRJBALCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 540.69, ALogP 5.91, HBA 3, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(S)=N2
InChIKey: YXOZMFMNOYPEFX-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 338.5, ALogP 5.77, HBA 3, HBD 1, PSA 36.15, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)s1
InChIKey: MCSUPEQLDKMUMY-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 = 1 nM (pChEMBL 9)
Descriptors: MW 324.47, ALogP 5.46, HBA 3, HBD 1, PSA 36.15, QED 0.69
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: UUADCMGWFPSKNX-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 406.57, ALogP 5.23, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CC(O)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FJFHRLOYVRDSRR-ITTRZIOUSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.59, ALogP 3.56, HBA 6, HBD 5, PSA 162.26, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: KZGJMDFWRSCWQN-DXISBFFWSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.67, ALogP 3.44, HBA 6, HBD 7, PSA 203.93, QED 0.05
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)CC1
InChIKey: ONGDGNSWVOSLPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 406.57, ALogP 5.09, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1)N1CCCC1
InChIKey: QIJOHKSCFIBHAO-QFIPXVFZSA-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 394.52, ALogP 3.43, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: VPGBXMVPAQLPJI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.95, ALogP 4.59, HBA 6, HBD 2, PSA 110.52, QED 0.41
Compound (SMILES): O=c1c(-c2ccccc2)c(O)c2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCC2
InChIKey: KILYUKDOIKSNCY-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.53, ALogP 4.61, HBA 6, HBD 2, PSA 96.69, QED 0.4
Compound (SMILES): O=c1c(-c2ccccc2)c(O)c2sccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FLGYVXAXNBHIQV-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 477.55, ALogP 5.33, HBA 7, HBD 2, PSA 96.69, QED 0.35
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC1CCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: JSOUFOXMENBKFM-AMVUTOCUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.63, ALogP 5.13, HBA 3, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(S)=N2
InChIKey: ODXOMIJQMWERID-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 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 380.58, ALogP 6.8, HBA 3, HBD 1, PSA 36.15, QED 0.58
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: CFUHKRLMDNFZED-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 422.57, ALogP 4.47, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc(Cl)cc3)cs1)c(C)n2C(=O)c1ccc(Br)cc1
InChIKey: LWCNLCIZVGAIGY-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.89, ALogP 7.78, HBA 5, HBD 0, PSA 44.12, QED 0.22
Compound (SMILES): C=C1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1O
InChIKey: BPFNBBLVUYSFRK-MKKQGFNNSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.54, ALogP -0.27, HBA 9, HBD 7, PSA 172.7, QED 0.22
Compound (SMILES): CSc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1
InChIKey: XSJDHHQBUVYHBD-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.61, ALogP 5.99, HBA 7, HBD 2, PSA 96.69, QED 0.26
Compound (SMILES): Cc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2n1
InChIKey: JUASJFGIKDGDSN-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 486.54, ALogP 4.97, HBA 7, HBD 2, PSA 109.58, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc(Br)cc3)cs1)c(C)n2C(=O)c1ccc(Br)cc1
InChIKey: XRCRKSFPFNWWHU-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.34, ALogP 7.89, HBA 5, HBD 0, PSA 44.12, QED 0.21
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)cc1F
InChIKey: BBQLLNLMPVPNNO-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 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 336.44, ALogP 5.54, HBA 2, HBD 1, PSA 36.15, QED 0.68
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CC1CC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: XSVPQCFQSHEEQW-BBMPLOMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.6, ALogP 4.74, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): CCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(S)=N2
InChIKey: PAUBJWRHNISXMR-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 366.56, ALogP 6.41, HBA 3, HBD 1, PSA 36.15, QED 0.63
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: SVRGOBJZXFFOFP-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 612.82, ALogP 3.74, HBA 7, HBD 4, PSA 132.53, QED 0.29
Compound (SMILES): NCCCCC(N)C(=O)O
InChIKey: KDXKERNSBIXSRK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 146.19, ALogP -0.47, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): Oc1ccc(C2=C(c3ccc(O)cc3)c3ccc(O)cc3C2)cc1
InChIKey: PTZCIKOPLAEWTE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional activation of estrogen receptor alpha in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.36, ALogP 4.32, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: XNXJCTVSAPIQSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.53, ALogP 4.7, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12
InChIKey: KOLPZKQPBGVSAU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.62, ALogP 3.98, HBA 4, HBD 0, PSA 12.96, QED 0.47
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CCOCC4)cc3)cc2)CC1
InChIKey: AMLBLZKKHJTHSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 422.57, ALogP 4.33, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC(N)Cc1cc(O)c(O)cc1O
InChIKey: FWNNQQDQXAMXMK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for the Competitive inhibition of uptake of norepinephrine
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 183.21, ALogP 0.69, HBA 4, HBD 4, PSA 86.71, QED 0.4
Compound (SMILES): CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CN(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: QPHPEPMDRYADGQ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 2.1, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1cc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2s1
InChIKey: HTQGMMBDBJRNRP-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.6, ALogP 5.89, HBA 7, HBD 2, PSA 96.69, QED 0.29
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCC(C)CC4)cc3)cc2)CC1
InChIKey: QEYKZKCAWGQFFR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 434.62, ALogP 5.73, HBA 3, HBD 0, PSA 32.78, QED 0.52
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCNC(C)C)cc3)cc2)CC1
InChIKey: NKJSTKNDQMHVHA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.56, ALogP 4.99, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: QAQMESYTRBVRBT-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.75, ALogP 4.78, HBA 6, HBD 2, PSA 91.4, QED 0.42