lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: PZUVPFOEYUKFCA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in rat striatum
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.49, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O
InChIKey: BVKQRAYKLBRNIK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat liver xanthine oxidase after 2 hrs by spectrophotometry
Measurement: IC50 = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 480.43, ALogP 3.16, HBA 10, HBD 5, PSA 159.05, QED 0.29
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc1)C2
InChIKey: RYAKEVWNSQUJCU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase (DHFR)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.5, ALogP -0.08, HBA 10, HBD 7, PSA 216.86, QED 0.23
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1CCC(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: OPEKMFYZJNOBCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibitory activity towards mouse butyrylcholinesterase
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
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), Bos taurus
UniProt: P10938
Assay: Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccc(O)cc1)Nc1ccccc1
InChIKey: YYOVPCXQEQNQFG-SXOMAYOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 529.71, ALogP 4.89, HBA 4, HBD 4, PSA 80.2, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1cccc(O)c1)Nc1ccccc1
InChIKey: LUXLLTJTBWVYLH-SXOMAYOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for kappa opioid receptor
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 529.71, ALogP 4.89, HBA 4, HBD 4, PSA 80.2, QED 0.2
Compound (SMILES): Clc1ccc2cc3n(c2c1)CCNC3
InChIKey: PSLRQWHMXFDQNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 206.68, ALogP 2.4, HBA 2, HBD 1, PSA 16.96, QED 0.7
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3C2)cc1)C(=O)O
InChIKey: YYXQTKSKWJEYRP-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Compound was evaluated for the inhibition of glycinamide ribonucleotide transformylase obtained from porcine (GAR Tfase)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.48, ALogP 0.38, HBA 9, HBD 7, PSA 188.51, QED 0.29
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CCC(=O)O)cc2Cl)ccc1O
InChIKey: FKBQYOTZXSTGOY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on CHO-K1 cells stably transfected with Thyroid hormone receptor alpha (TRalpha1) and an alkaline phosphate reporter gene downstream thyroid response element TRAF-alpha1 was determined
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 369.24, ALogP 5.63, HBA 3, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CC(C)NCC(O)CON=C1CCCCC1.O=C(O)C(=O)O
InChIKey: HEXYKEJOOSLEJQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonistic activity against beta-1 adrenergic receptor of isolated guinea pig atria
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.34, ALogP 1.68, HBA 4, HBD 2, PSA 53.85, QED 0.68
Compound (SMILES): O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: UOWZUVNAGUAEQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 621.93, ALogP 4.63, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(C(=O)O)cc2Cl)ccc1O
InChIKey: TVQYCFFCYRSFQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on CHO-K1 cells stably transfected with Thyroid hormone receptor alpha (TRalpha1) and an alkaline phosphate reporter gene downstream thyroid response element TRAF-alpha1 was determined
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.19, ALogP 5.31, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(CC4CCCC4)cc3CN[C@H]1CC2
InChIKey: TZIQBANCPDRLOK-PXNSSMCTSA-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.5, ALogP 4.44, HBA 4, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: VRORTNGXAKZJML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 635.96, ALogP 5.02, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)ccc1O
InChIKey: DGODJDXDANWOEP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 458.15, ALogP 5.85, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: FBRAIVNJLBZIIY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Mus musculus
UniProt: P97477
Assay: Inhibition of recombinant mouse aurora kinase A expressed in insect Sf9 cells using biotin-GLRRASLG as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.77, ALogP 3.87, HBA 4, HBD 1, PSA 64.16, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): CCCCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: RPOAEKBVMRYCPD-PXNSSMCTSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.52, ALogP 4.83, HBA 4, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK1 receptor expressed in COS-7 cells after 60 mins by gamma counting
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 353.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: BMWKQHPGKPJLPG-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 493.92, ALogP 3.98, HBA 5, HBD 1, PSA 88.07, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: REOVDJIBQLUDPV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.85, ALogP 4.42, HBA 3, HBD 3, PSA 82.59, QED 0.58
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)[C@@H](C)CC)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: OSHGFGHMSBGKBM-JCKFMSLPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for its binding affinity against HIV-1 protease using [125I]-SPA (scintillation proximity assay)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 841.07, ALogP 6.29, HBA 7, HBD 7, PSA 193.99, QED 0.04
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIKey: XNZQZHPNELIADG-LFIBNONCSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.61, ALogP 8.59, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: QLLJNZNWZIPIAL-LDADJPATSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.62, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sc(C4CCCCC4)cc3CN[C@H]1CC2
InChIKey: RSAXYFBXTHUFBC-JXFKEZNVSA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.5, ALogP 4.76, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: BTLAJQAIHGUMKQ-OXJNMPFZSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 343.49, ALogP 4.3, HBA 4, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)Cc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: JUSHFFHTINWVIE-HNAYVOBHSA-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 329.47, ALogP 3.91, HBA 4, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: XCVRPMHYLBIKRT-SCLBCKFNSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 315.44, ALogP 3.83, HBA 4, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIKey: LEAKDRUEDMNHQD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 508.94, ALogP 4.37, HBA 5, HBD 2, PSA 100.1, QED 0.48
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1
InChIKey: JLAHIRHKOIBLKL-GHRIWEEISA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 500.65, ALogP 8.69, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: DCXUDJFLTXEABV-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 423.97, ALogP 5.18, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(C4CCCCC4)sc3CN[C@H]1CC2
InChIKey: AWCWQIFJWRNJCA-HRAATJIYSA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 355.5, ALogP 4.76, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: BGOQGUHWXBGXJW-PBHICJAKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1
InChIKey: HDDNYFLPWFSBLN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.38, ALogP 3.09, HBA 3, HBD 0, PSA 29.54, QED 0.78
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)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: PYSDZJJHPGCOLF-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1421.74
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]21
InChIKey: OLPQNRLJYOGSGV-WMLDXEAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human adrenergic receptor subtype Alpha-1D adrenergic receptor using [3H]prazosin as radioligand
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
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(sc5ccncc54)c3=O)C[C@@H]21
InChIKey: ABSHIKAJJIGDIR-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): N#Cc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: HBTXMEWTLQYGBO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in rat striatum
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.51, ALogP 5.03, HBA 3, HBD 1, PSA 45.05, QED 0.65
Compound (SMILES): CCCCCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: WRGWXGCPDRRZSK-RELWKKBWSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 520.78, ALogP 10, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: OUHBUMDSRWMXGE-GZTJUZNOSA-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 406.52, ALogP 7.23, HBA 3, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1
InChIKey: NPUZIGSOEWMFKK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.14, ALogP 3.61, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=O)C[C@@H]21
InChIKey: WILFKKPCOOPYST-QFBILLFUSA-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 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 461.59, ALogP 3.88, HBA 6, HBD 1, PSA 67.33, QED 0.5
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cnccc54)c3=O)C[C@@H]21
InChIKey: DTGRVNYCCXSWCG-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 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): COc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: IVJJWTNIJPGFIV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in rat striatum
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 387.52, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Fc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YKONJESBVFRUPH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity was evaluated by measuring inhibiting the binding of [3H]nisoxetine to Norepinephrine transporter in rat brain tissue
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.56, ALogP 5.46, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIKey: HDGYNNANHOVHIN-LFIBNONCSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.62, ALogP 8.3, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCCF)cccc2s1
InChIKey: MFAMOXYOFZHOGZ-NBVRZTHBSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.66, ALogP 8.39, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21
InChIKey: YXDRSHNCFCDNEE-QFBILLFUSA-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)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(N)=O
InChIKey: UVTBTDBVLXWQSR-TYCQRAKYSA-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 1361.68
Compound (SMILES): O=[N+]([O-])c1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in rat striatum
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(OC)c54)c3=O)C[C@@H]21
InChIKey: VDWLXTZJSKQKLN-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 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 477.59, ALogP 3.58, HBA 7, HBD 1, PSA 76.56, QED 0.48
Compound (SMILES): C/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: XBEQADTVYAUNQN-HAHDFKILSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): CCCCOc1c(-c2cccc3cc(/C(C)=C(\F)C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: AHLAAPXBKCKDHE-BWAHOGKJSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.57, ALogP 8.31, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)sc23)cc(C(C)C)cc1C(C)C
InChIKey: ROMUEEKDVNXHBX-GZTJUZNOSA-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 = 5736 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: BRUVNPAWSIQMDY-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.5, ALogP 7.48, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): COc1cnc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2n1
InChIKey: YUQDZLKVSOMLTN-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 479.56, ALogP 2.37, HBA 9, HBD 1, PSA 102.34, QED 0.47
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2
InChIKey: YWMQJPWBNVVTRC-FZMZJTMJSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Cc1ccc(NC(=N)N)cc1
InChIKey: PKQYVFHRKFDVCH-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 149.2, ALogP 1.3, HBA 1, HBD 3, PSA 61.9, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine farnesyl transferase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-NNXRNCACSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against rat squalene synthase
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): COC(=O)c1[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc1-c1ccccc1
InChIKey: NDOOKPHRXLOQEK-MSOLQXFVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.56, ALogP 3.62, HBA 6, HBD 4, PSA 133.41, QED 0.23
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1ncc[nH]1
InChIKey: KJVHFBOUABDIQV-KDOFPFPSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.48, ALogP 2.85, HBA 4, HBD 5, PSA 122.9, QED 0.28
Compound (SMILES): Cc1cc(OCCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PZDQWFGROZEEBN-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was tested in vitro for its ability to inhibit serine protease chymotrypsin using suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 425.94, ALogP 3.24, HBA 5, HBD 2, PSA 117, QED 0.26
Compound (SMILES): Cc1cc(OCC2CCCN(C(=N)N)C2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: QKGIPJKYFKQJFD-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 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: CYPTUCSRAKRHJR-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)C[C@@H]21
InChIKey: HEMYMELEKVSREK-SWLSCSKDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor alpha 1b expressed in LTK cell
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 483.98, ALogP 3.02, HBA 8, HBD 1, PSA 93.11, QED 0.48
Compound (SMILES): CCCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: XNVUFMZAHXMTCP-OXJNMPFZSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 343.49, ALogP 4.44, HBA 4, HBD 3, PSA 52.49, QED 0.57
Compound (SMILES): CCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: HOPSYZDZFWQWGW-HNAYVOBHSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.47, ALogP 4.05, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: YZOKWMYHTLQIDP-PXAZEXFGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.38, ALogP 4.63, HBA 4, HBD 4, PSA 107.11, QED 0.33
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1ncc[nH]1
InChIKey: TUXGRLPRNXNACO-OLZOCXBDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.43, ALogP 2.17, HBA 4, HBD 4, PSA 107.11, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(C(F)(F)F)cc1
InChIKey: IUNFWMWQNWQIFS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 6486.34 nM (pChEMBL 5.190000057220459)
Descriptors: MW 203.17, ALogP 2.01, HBA 1, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): CCCCCCCCCC[Si](C)(C)CCC(=O)NC(Cc1ccc(C)cc1)c1ccccc1
InChIKey: NBYATBIMYLFITE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 465.8
Compound (SMILES): CCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: PAUUVJVIWWLQGB-YOEHRIQHSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: LBZXCIYZKGQQCJ-BBRMVZONSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCc1ccccc1)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(N)=O
InChIKey: JNZJMAUXRXJFQE-TYCQRAKYSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1361.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C\c1ccccc1)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(N)=O
InChIKey: DDMOCKJMEBSACV-BLVVELQRSA-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1345.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)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(N)=O
InChIKey: DDMOCKJMEBSACV-BCWKRUTLSA-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 1345.64
Compound (SMILES): Cc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: GYRLGNMXIAYTEM-WFASDCNBSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: SDSOUSANKZZJNT-YJBOKZPZSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.47, ALogP 4.05, HBA 4, HBD 3, PSA 52.49, QED 0.74
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)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: DSXHSGQDLQTBSI-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1421.74
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: MULXJTJXJFYDDH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 466.49, ALogP 2.31, HBA 6, HBD 4, PSA 152.69, QED 0.36
Compound (SMILES): COc1ccc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2n1
InChIKey: FAROOCKBXDFBLT-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 478.57, ALogP 2.98, HBA 8, HBD 1, PSA 89.45, QED 0.47
Compound (SMILES): Cc1cccc(-c2cc3c(s2)CN[C@H]2CCc4cc(O)c(O)cc4[C@H]32)c1
InChIKey: GKLDXZHGPYSMOV-HTAPYJJXSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.48, ALogP 4.68, HBA 4, HBD 3, PSA 52.49, QED 0.55
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)cccc2s1
InChIKey: INBOQKPWAJGLHM-FOWTUZBSSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 420.62, ALogP 7.96, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cncnc54)c3=O)C[C@@H]21
InChIKey: WWSGGSPLXKFAEN-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 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nccnc54)c3=O)C[C@@H]21
InChIKey: GPDUPWFFWAUFED-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 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(-c4ccccc4)sc3CN[C@H]1CC2
InChIKey: KMEFMCVBQGTUCT-HRAATJIYSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.45, ALogP 4.38, HBA 4, HBD 3, PSA 52.49, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: JCUMFUZJXNRHHE-GZTJUZNOSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncncc54)c3=O)C[C@@H]21
InChIKey: MRHWXGAMNCRZQE-SUMWQHHRSA-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 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2
InChIKey: GZSKEXSLDPEFPT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striata
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1
InChIKey: OCQHJTWHXNLSJE-PBHICJAKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.49, ALogP 3.32, HBA 4, HBD 4, PSA 107.11, QED 0.4
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(C)cnc54)c3=O)C[C@@H]21
InChIKey: UHWMKXZEHKUXCT-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 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.56, ALogP 2.67, HBA 8, HBD 1, PSA 93.11, QED 0.5
Compound (SMILES): Nc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: AKYQUIAWRGDGCP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.53, ALogP 5.5, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against maize casein kinase 2 
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human adrenergic receptor subtype Alpha-1D adrenergic receptor using [3H]prazosin as radioligand
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: QVXRAVFETVTALN-DYVFJYSZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, matrix metalloprotease-7
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP 4.34, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(OC)ccnc54)c3=O)C[C@@H]21
InChIKey: ZAUUICAVAPQWTA-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 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478.57, ALogP 2.98, HBA 8, HBD 1, PSA 89.45, QED 0.47
Compound (SMILES): Cc1ccc(NC(=N)N=C(N)N)cc1
InChIKey: ILEIGUXOYKZHRK-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 191.24, ALogP 0.62, HBA 1, HBD 4, PSA 100.28, QED 0.39
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-GQKBICDASA-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