lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1Cc2ccccc2C1)C(N)=O
InChIKey: NCXMVPIEFNEZND-FFRQMEGJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1373.69
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(Cl)nc54)c3=O)C[C@@H]21
InChIKey: ZOPKBIOPCYSQDL-XJKSGUPXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor alpha 1d expressed in LTK cell
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 482.99, ALogP 3.62, HBA 7, HBD 1, PSA 80.22, QED 0.45
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(Cl)ccnc54)c3=O)C[C@@H]21
InChIKey: FAVICDMVFZAKMY-XJKSGUPXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 482.99, ALogP 3.62, HBA 7, HBD 1, PSA 80.22, QED 0.48
Compound (SMILES): Cc1cc(OCCN(C)c2ccncc2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: MOAKYEVSWZWMBB-UHFFFAOYSA-N
Target: Trypsin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P07478
Assay: Compound was tested in vitro for its ability to inhibit serine protease trypsin using benzoyl-Phe-Val-Arg-p-nitroanilide as substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.93, ALogP 4.33, HBA 6, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): N/C(=N/CCCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2cc(O)ccc2C1)NCCCc1ccccc1
InChIKey: MDVBCKOUBZFSMR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 2 in SMS-KAN cell membranes
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 631.82, ALogP 5.38, HBA 4, HBD 4, PSA 120.05, QED 0.09
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: ZDDVINUQFJEMFL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1Cl
InChIKey: MKWFJPZMYHPQIA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 2 in SMS-KAN cell membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.58, ALogP 2.59, HBA 4, HBD 6, PSA 140.33, QED 0.14
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: FFWOKTFYGVYKIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.27, ALogP 2.19, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
InChIKey: FXFYPTZERULUBS-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration necessary to double time for clot formation induced by bovine thrombin
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 460.34
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncccc54)c3=O)C[C@@H]21
InChIKey: ZDURCTMHLQMEOA-KBXCAEBGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(C#N)cccc54)c3=O)C[C@@H]21
InChIKey: QTWYCMUXHLMHPF-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(Cl)c54)c3=O)C[C@@H]21
InChIKey: ZIVFAPRHMPCVDA-WMLDXEAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(Cl)cccc54)c3=O)C[C@@H]21
InChIKey: XOXWMHZYJHDHHV-KBXCAEBGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1
InChIKey: HMBAZAWAYQBQCT-XMMISQBUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 5 in HEC-1-B cells
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 487.6, ALogP 2.42, HBA 4, HBD 6, PSA 140.33, QED 0.13
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 660.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): CCCSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: ULPXBIYMLGYNNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 381.42, ALogP 5.2, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(Cl)cc54)c3=O)C[C@@H]21
InChIKey: OGKGHTJVLKHAMN-IFXJQAMLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: PJZPDFUUXKKDNB-KNINVFKUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of full-length HCV NS3 protease D168V mutant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 774.94, ALogP 6.05, HBA 11, HBD 4, PSA 181.31, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: MMLQIMNWUNFRQK-QUFQHBKWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1423.75
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C(N)=O)cc54)c3=O)C[C@@H]21
InChIKey: PASJPUZERLARRR-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 490.59, ALogP 2.67, HBA 7, HBD 2, PSA 110.42, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JWTLMJAUZBYAPO-CGHJUBPDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 5 in HEC-1-B cells
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 471.61, ALogP 3.23, HBA 3, HBD 4, PSA 122.6, QED 0.19
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2
InChIKey: QPSJAHYNYKZLMW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.44, ALogP 4.7, HBA 4, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: HEABXBKCOZEPLO-ZRTHHSRSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 615.69, ALogP 6.34, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1O
InChIKey: NCGDIICSZWHCQX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1cc(OCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PVSDNGWLTSTWIU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.91, ALogP 2.85, HBA 5, HBD 2, PSA 117, QED 0.28
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2o1
InChIKey: SPSOFQGNXAPYIS-LDADJPATSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 7.57, HBA 3, HBD 1, PSA 59.67, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)SC)C(N)=O
InChIKey: KTQLHGMKWNACND-LLTFUCSQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1345.71
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: LQGUBLBATBMXHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 46210 nM (pChEMBL 4.329999923706055)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)cc1
InChIKey: CEEASCNCHQSPKF-AEFFLSMTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 435.52, ALogP 2.5, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): COc1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc2c1
InChIKey: HOGIHVAAHRAULF-KDOFPFPSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.51, ALogP 3.33, HBA 5, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-HOCLYGCPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte mu calpain
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)(F)F)c2o1
InChIKey: ONPFJJWQNMOTPL-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Displacement of [3H]9-cis-RA from retinoic X receptor gamma
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(-c6ccccc6)cnc54)c3=O)C[C@@H]21
InChIKey: SOGCXTGAWYRHQU-GHTZIAJQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.63, ALogP 4.03, HBA 8, HBD 1, PSA 93.11, QED 0.37
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]21
InChIKey: QQGYNGUUZMLKBV-GHTZIAJQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.63, ALogP 4.03, HBA 8, HBD 1, PSA 93.11, QED 0.37
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(C)c(C)nc54)c3=O)C[C@@H]21
InChIKey: ZPVVIULVBCTDCI-MAUKXSAKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 477.59, ALogP 2.98, HBA 8, HBD 1, PSA 93.11, QED 0.49
Compound (SMILES): CCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: DPZKZYSYZRNUER-LDADJPATSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 420.55, ALogP 7.62, HBA 3, HBD 1, PSA 59.67, QED 0.38
Compound (SMILES): CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: RIIKNMAPWOLEED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant wild type c-ABL (unknown origin) after 5 mins by scintillation counting analysis in presence of [gamma32P]ATP
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 389.96, ALogP 5.13, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: VRYGLOHNGHJHFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.95, ALogP 5.14, HBA 6, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2cc(O)ccc2C1
InChIKey: APXQNCYYJXLPGT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 5 in HEC-1-B cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 513.64, ALogP 3.25, HBA 4, HBD 5, PSA 131.54, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: CKLGDGIPAWRWBO-QUFQHBKWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1423.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)S(C)(=O)=O)C(N)=O
InChIKey: KLJJOCMENGMKPJ-LLTFUCSQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1377.7
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1
InChIKey: UVBJVUYVRZYYHC-ZHRRBRCNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.54, ALogP 4, HBA 4, HBD 5, PSA 122.9, QED 0.2
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccsc3CN[C@H]1CC2
InChIKey: UUGICWXWTLQAGO-NHYWBVRUSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): COC(=O)c1ccc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2c1
InChIKey: IUVZIQRYAOYUSW-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 505.6, ALogP 3.36, HBA 8, HBD 1, PSA 93.63, QED 0.42
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C#N)cc54)c3=O)C[C@@H]21
InChIKey: QVUBNAGFZOXDDD-OXJNMPFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cc(C(F)(F)F)ccc54)c3=O)C[C@@H]21
InChIKey: HNZVUWXVRHTZSM-IFXJQAMLSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 515.56, ALogP 4.59, HBA 6, HBD 1, PSA 67.33, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)C1CCCCC1)c1nc(-c2ccccc2)c[nH]1
InChIKey: FVGUURIXHJHLQF-PMACEKPBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 426.56, ALogP 4.37, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc(-c2ccccc2)c[nH]1
InChIKey: YIJAXOAFVMWOOR-MSOLQXFVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.52, ALogP 3.84, HBA 4, HBD 4, PSA 107.11, QED 0.36
Compound (SMILES): COC(=O)c1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc2c1
InChIKey: JCVSSJUXUIJGBT-QAPCUYQASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.52, ALogP 3.11, HBA 6, HBD 4, PSA 133.41, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)C)C(N)=O
InChIKey: UTPJLSSEWJDNMU-LLTFUCSQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1313.64
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C1CC=CCC1
InChIKey: DAOYFWLHAONEET-DTQAZKPQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.37, ALogP 3.3, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(O)cc1
InChIKey: AOUQZUZEYSDMEZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 5 in HEC-1-B cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 487.6, ALogP 2.94, HBA 4, HBD 5, PSA 142.83, QED 0.16
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: SFGICYDWGLAKND-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.47, ALogP 1.92, HBA 6, HBD 4, PSA 152.69, QED 0.38
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required to inhibit 50% activity of Thymidylate synthase was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 476.49, ALogP 1.92, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: KSAAUHMSLCPIEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 3.43, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
Target: Class C beta-lactamase CMY-36 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q48435
Assay: Inhibition of Klebsiella pneumoniae HP205 cephalosporinase CMY-36 by UV spectrophotometer in presence of 100 uM of cephalothin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.44, ALogP -1.17, HBA 10, HBD 4, PSA 201.58, QED 0.17
Compound (SMILES): C[C@H](COc1ccccc1)NC(=O)[C@@H](C#N)C(C)(C)C
InChIKey: RHFCYORLEUNWBK-TZMCWYRMSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against scytalone dehydratase enzyme obtained from Magnaporthe grisea
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 274.36, ALogP 2.76, HBA 3, HBD 1, PSA 62.12, QED 0.9
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC1CC2
InChIKey: XXJYEXQZTBPUJV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 5.76 nM (pChEMBL 8.239999771118164)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-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 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): CNCC(O)c1cc(O)c(O)cc1F
InChIKey: DKBXREAGJFVVAP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity against beta-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of Dihydro-[3H]-alprenolol
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): N=C(N)Nc1ccc(Cl)cc1
InChIKey: ZSJNJAJDBNFVCA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): CC(C)Oc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: HBXZWCJBKLPIGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 365.36, ALogP 4.48, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2C2CCNCC2)cc1
InChIKey: FWPAVENSJPMGJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.38, ALogP 4.3, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): c1ccc(CCN2CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1
InChIKey: MONKRYYJEIHBRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent IKr potassium channel Kv11.1
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.54, ALogP 6.26, HBA 1, HBD 1, PSA 19.03, QED 0.43
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccccc2)C1
InChIKey: ARQQAWGLHSVKJB-PKTZIBPZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442, ALogP 4.09, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
InChIKey: PSGKNQMWAGNGKK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Beta-1 adrenergic receptor-Antagonism in isolated rat heart ventricle. ( for S-enantiomer)
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 288.39, ALogP 2.96, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): C[C@H](COc1cc(F)ccc1F)NC(=O)[C@H](C#N)C(C)(C)C
InChIKey: QBSPHETXHGBDOW-PWSUYJOCSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibition of scytalone dehydratase purified from Magnaporthe grisea
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 310.34, ALogP 3.03, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)/C=C/c2ccc(Cl)cc2)C1
InChIKey: VEWSJWHSMIMAHF-HKGQOMTBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE as a radioligand
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 502.49, ALogP 5.14, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CCSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: SZMGAQKVODISQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 367.4, ALogP 4.81, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-CYBMUJFWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): O=C(CSSCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: CYNYZGWJRWHWPG-CTHHFRLWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Evaluation for the inhibition of kappa opioid binding to bovine striatal membranes by the affinity ligand 1 nM [3H]U-69593 radiolabeled opioid
Measurement: IC50 = 9.98 nM (pChEMBL 8)
Descriptors: MW 827.04, ALogP 3.69, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1C1CCC2C1
InChIKey: TXHKKANZSDSWIS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 323.44, ALogP 3.64, HBA 4, HBD 1, PSA 51.38, QED 0.91
Compound (SMILES): Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR expressed in human HepG2 cells after 24 hrs by pXRE-luciferase reporter gene assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 268.36, ALogP 5.55, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): O=C(O)/C(O)=C(\O)C(=O)O
InChIKey: BZCOSCNPHJNQBP-OWOJBTEDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 148.07, ALogP -0.52, HBA 4, HBD 4, PSA 115.06, QED 0.31
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3c2CCCC3)n1
InChIKey: ZMWHHNZCXGTSLB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.47, ALogP 3.68, HBA 4, HBD 1, PSA 51.38, QED 0.9
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCCC2
InChIKey: UWOZQXPAWBDKCL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 325.46, ALogP 3.54, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against cloned human Dopamine receptor D1 using [125I]-SCH 23982 as radioligand transfected in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
InChIKey: SDWUPSHVUBKGKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for Dopamine receptor D2 was determined by using [3H]spiperone as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(CC(=O)c4ccccc4)CC3)cc2)n1
InChIKey: FUYOBXOTRAXEFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity of compound to Dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 3.37, HBA 5, HBD 1, PSA 62.46, QED 0.62
Compound (SMILES): Cc1ccnc(N)c1
InChIKey: ORLGLBZRQYOWNA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIKey: DDKOMKXCUXCQBS-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CN(C)C1CCCCC1Oc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: HAUBUNNZVAGIGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.49, ALogP 4.74, HBA 4, HBD 1, PSA 51.38, QED 0.73
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3c2CCCC3)CC1
InChIKey: BMMQHMBKVRPTTF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 99.2 nM (pChEMBL 7)
Descriptors: MW 366.51, ALogP 2.84, HBA 5, HBD 1, PSA 54.62, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
InChIKey: ZBDUNBHRAGZXHV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516, ALogP 4.29, HBA 4, HBD 2, PSA 94.11, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1
InChIKey: VRGKADOJCYTXCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibition of rat neuronal nitric oxide synthase
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.48, ALogP 3.11, HBA 5, HBD 1, PSA 54.62, QED 0.76
Compound (SMILES): c1ccc2nc3ccccc3cc2c1
InChIKey: DZBUGLKDJFMEHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)NO)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: SHHXPBZUARGGAY-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 378.86, ALogP 2.48, HBA 5, HBD 4, PSA 90.82, QED 0.4
Compound (SMILES): C[C@H](Cc1ccc(OCS(=O)(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: JNLNXPCQHIQTRM-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration for stimulation of adenylyl cyclase activity in CHO-beta3 AR expressing cell membranes
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.9, ALogP 2.82, HBA 5, HBD 3, PSA 95.86, QED 0.56
Compound (SMILES): COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: ZFLBZHXQAMUEFS-KUHUBIRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Compound was evaluated for its binding affinity towards Beta-2 adrenergic receptor in rat soleus membrane by displacing (-)-isoproterenol (50 uM)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.87, ALogP 3.15, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-UBHSHLNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-YPJJGMIRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): O=C1Cc2ccccc2N1
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 133.15, ALogP 1.18, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-RRUVMKMCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Effective concentration of compound for inhibition of HIV 1 protease was determined
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: QFADNOVKNDFOQL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.93, ALogP 4.74, HBA 6, HBD 1, PSA 55.63, QED 0.27
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ABMVPHQMDUVUSM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma-2
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)CCn1ccc2ccccc21
InChIKey: PSHKCPACSIZILK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 188.27, ALogP 2.2, HBA 2, HBD 0, PSA 8.17, QED 0.72
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested for binding affinity towards human 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: KQGGYEZSINLKFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat brain tissue
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: PZUVPFOEYUKFCA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of binding of [3H]WIN-35 428 to (DAT) dopamine transporter in rat striatum
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 375.49, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1CCC(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: OPEKMFYZJNOBCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity towards calf serum acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.36, ALogP 3.13, HBA 10, HBD 1, PSA 123.61, QED 0.64
Compound (SMILES): Clc1ccc2c(c1Cl)CNCC2
InChIKey: WFPUBEDBBOGGIQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 202.08, ALogP 2.64, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): COc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: SUPURMVBOPJGOE-NSCUHMNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39