lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(C)c1nc(I)nc2c1ncn2C
InChIKey: ASHNQGPAOFGMPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.15, ALogP 1.59, HBA 5, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): C=CCN(C)c1nc(I)nc2c1ncn2C(C)C
InChIKey: NARRUKPVBZOTON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.2, ALogP 2.63, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: HCIKUKNAJRJFOW-KQYNXXCUSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y11)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: PBDJUADDYHDIFK-UHFFFAOYSA-L
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: KIRKGWILHWJIMS-UHFFFAOYSA-K
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Dissociation constant of the compound at P2X purinoceptor 1 (P2X1) from rat vas deferens was reported
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCO
InChIKey: LBWUIVAFNQOLOB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.49, ALogP 0.9, HBA 6, HBD 4, PSA 133.83, QED 0.37
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2cc(O)c(O)c(O)c2)c2cccc(O)c21
InChIKey: MCYXTPNILAVSKG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.34, ALogP 3.35, HBA 6, HBD 5, PSA 118.22, QED 0.33
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)CCc2ccccc2)c2cccc(O)c21
InChIKey: LMVOEPVFPJXPBF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.39, ALogP 3.98, HBA 4, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: AHZXFRRDQXXPJD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.32, ALogP 3.14, HBA 4, HBD 2, PSA 74.6, QED 0.91
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2ccc(O)cc2)c2cccc(O)c21
InChIKey: USTGZZZPDYRZIR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.34, ALogP 3.94, HBA 4, HBD 3, PSA 77.76, QED 0.49
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCCN21
InChIKey: FVBMWSGTTOIYFQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 264.33, ALogP 2.35, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccccc2C2=NCCN21
InChIKey: RKCUTIXVCFBEGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on rat striatal membrane.
Measurement: IC50 = 23.26 nM (pChEMBL 7.630000114440918)
Descriptors: MW 300.36, ALogP 3.11, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccc(O)cc2)c2cccc(O)c21
InChIKey: QKVUGRSIFXNRPS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.37, ALogP 3.29, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): O=C1c2c(O)cccc2C(=CCCc2ccccc2)c2cccc(O)c21
InChIKey: MTGASNJOVYOTIC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.39, ALogP 4.71, HBA 3, HBD 2, PSA 57.53, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Br)cc2)no1
InChIKey: ZYLCKOXAOKBGSU-DJJJIMSYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 567.33, ALogP 2.82, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
InChIKey: RTLRJRHSVSOAFD-HMAPJEAMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: BWKQXOPKLULOSF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 709.84, ALogP 5.8, HBA 8, HBD 4, PSA 152.29, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: GTMPOMUKVBZKDU-HPKZVXGTSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding affinity against Syk protein tyrosine kinase SH2 domain
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 2554.54
Compound (SMILES): CC(C)(C)c1cc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc(C(C)(C)C)c1O
InChIKey: YYRWFTLKOLBAPB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.58, ALogP 5.89, HBA 5, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): CC(/C=C/c1ccoc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: DYOYTHHXUKCMEU-OZOLYBCPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.52, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1c(F)cccc1-3
InChIKey: AEIHSRWGAGVPGH-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCCN21
InChIKey: HIQMOURJGWXAGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 312.8, ALogP 3.39, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: AYESQVUVFADUMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]- RTI -55 binding at the Dopamine transporter sites on HEK-hDAT cells
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 350.42, ALogP 4.26, HBA 3, HBD 1, PSA 35.83, QED 0.56
Compound (SMILES): Clc1ccc(C2c3ccccc3C3=NCCN32)cc1
InChIKey: ZRGPKZSODCXXDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 268.75, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCCN21
InChIKey: ADCPRYKGPAHETD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on rat striatal membrane.
Measurement: IC50 = 37.27 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.83, ALogP 4.15, HBA 3, HBD 1, PSA 35.83, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: GYTGCOARTYXPAX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter on rat striatal membrane.
Measurement: IC50 = 15.97 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.81, ALogP 3.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIKey: ZGLAJTSGABGHND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 298.77, ALogP 3, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccccc2)c2cccc(O)c21
InChIKey: CXRDPZDDCVOZHO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.37, ALogP 3.59, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21
InChIKey: AAADQEFQWNJHOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
InChIKey: FTMIEKKGADRIGC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.36, ALogP 3.49, HBA 6, HBD 2, PSA 117.74, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: QRLGFIZARXASGQ-RLODRQSLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: ETA receptor antagonist activity was measured by inhibition of ET-1 induced vasoconstriction in isolated porcine coronary artery
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2490.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IWBJVHLORHQTIZ-XHAWGJKBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 2491.95
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: OBKJDPLCBADFLQ-ZEQRLZLVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 649.42, ALogP 3.56, HBA 8, HBD 5, PSA 184.11, QED 0.13
Compound (SMILES): CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: YYCOPUATVSTVRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.57, ALogP 6.03, HBA 5, HBD 0, PSA 51.02, QED 0.34
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: XOOLYFKEZMFYKD-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.55, ALogP 2.5, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: AAXQEELWFXEVAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.44, ALogP 4.08, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C
InChIKey: FBOHEFQKBNWFPO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.33, ALogP 3.1, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCN21
InChIKey: AYCFVKGYERYDRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 250.3, ALogP 1.96, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CSc1nc(-c2ccc(-c3ccccc3)cc2)nn1C(=O)N(C)C
InChIKey: YKUXAAJJGAYTRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 338.44, ALogP 3.86, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OC)cc1
InChIKey: VPRUMEOQBRFKRM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 527.62, ALogP 2.65, HBA 7, HBD 4, PSA 143.06, QED 0.28
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: CZZWUFZBGQIPTE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.59, ALogP 2.64, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCO1
InChIKey: CZPUWGZBBOMJKE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.56, ALogP 2.09, HBA 6, HBD 3, PSA 122.83, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(SCC(F)(F)F)n(C(=O)N(C)C)n2)cc1
InChIKey: MYAOJPWDGLEXIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 344.36, ALogP 3.44, HBA 5, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccco1
InChIKey: NLQSCVDOWLITDK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.53, ALogP 2.7, HBA 6, HBD 3, PSA 126.74, QED 0.42
Compound (SMILES): C#CCn1ncc(C2CCCNC2)n1
InChIKey: FRGSXTHALSHQFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 190.25, ALogP 0.38, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): CCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: HELKFUZDNOHCMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.81, ALogP 3.24, HBA 5, HBD 0, PSA 51.02, QED 0.82
Compound (SMILES): CCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: PSJHEFSSEIFFSU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.84, ALogP 3.63, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): OC1(c2ccccc2Cl)c2ccccc2C2=NCCN21
InChIKey: INCRYDPIDJWFEF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CCn1ncc(C2=CCCN(C)C2)n1
InChIKey: IGYBMFIPDQRKSL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 192.27, ALogP 1.02, HBA 4, HBD 0, PSA 33.95, QED 0.7
Compound (SMILES): CN1CCC=C(c2cnn(C)n2)C1
InChIKey: BOOLVSGWJUFBES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 >= 430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 178.24, ALogP 0.53, HBA 4, HBD 0, PSA 33.95, QED 0.63
Compound (SMILES): CSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C
InChIKey: PUBHZTNJRAPIMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.34, ALogP 3.22, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: GUZKBNUSIOHJIR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 312.32, ALogP 2.8, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: YVQGWXFRALVDJS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 530.63, ALogP 3.34, HBA 6, HBD 3, PSA 126.49, QED 0.29
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIKey: ZPKXXXUPXHNDFV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.62, ALogP 3.13, HBA 7, HBD 3, PSA 132.06, QED 0.32
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](C)c2nc(Cc3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: LRGAHDOEHQSMEP-BVZFJXPGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 662.56, ALogP 4.31, HBA 8, HBD 4, PSA 173.11, QED 0.15
Compound (SMILES): OC(c1ccc(Cl)cc1)c1ccccc1C1=NCCN1
InChIKey: JGCHUAUECDPVDP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 286.76, ALogP 2.77, HBA 3, HBD 2, PSA 44.62, QED 0.91
Compound (SMILES): Ic1nc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: LXGQFNDEOFWVRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.28, ALogP 4.09, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: FUUFQEWEOLXXBO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.54, ALogP 2.37, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1(C)CC(O)CC(C)(C)C1
InChIKey: RVUJRRBCTAYDMG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 531.69, ALogP 3.48, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CSc1nc(-c2ccc3ccccc3c2)nn1C(=O)N(C)C
InChIKey: FCWFKSMUNCZMFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.4, ALogP 3.35, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: BMJOPMWNNPSOFV-IHGGYBGLSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 646.81, ALogP 1.75, HBA 8, HBD 6, PSA 183.83, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: DOSWSCJFUAOMGE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 583.65, ALogP 0.39, HBA 11, HBD 3, PSA 175.42, QED 0.26
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
InChIKey: JFFBDCJEPWDUJE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 589.69, ALogP 4.43, HBA 7, HBD 4, PSA 143.06, QED 0.19
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccccc2)c1
InChIKey: WKNXHKNTWIOTFP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 589.69, ALogP 4.43, HBA 7, HBD 4, PSA 143.06, QED 0.19
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIKey: FOBRVMHYTDWMJG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 565.59, ALogP 3.66, HBA 6, HBD 4, PSA 133.83, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WYYJIPJWAOEKRW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.54, ALogP 3.34, HBA 6, HBD 4, PSA 133.83, QED 0.12
Compound (SMILES): COc1nn(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)o1
InChIKey: QPUXQWSDBKIGCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.41, ALogP 3.38, HBA 6, HBD 1, PSA 86.36, QED 0.76
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nccc2ccccc12
InChIKey: SFOHMHDPSOPFJL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.61, ALogP 3.66, HBA 6, HBD 3, PSA 126.49, QED 0.31
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: UXHHCYYVWMSZBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.46, ALogP 4.17, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccc2ccccc2n1
InChIKey: LWZDBQBMLCPSSM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 518.61, ALogP 3.66, HBA 6, HBD 3, PSA 126.49, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: LNUGGZSSAXGMON-QYBDOPJKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 671.57, ALogP 4.78, HBA 7, HBD 5, PSA 179.67, QED 0.12
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: RKKAABIABTWSCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.4, ALogP 4.67, HBA 6, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)cc1
InChIKey: BOVPSXHLLSLLHY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 665.79, ALogP 5.05, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
InChIKey: WIWTZPBWDNQRGX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 651.76, ALogP 5.27, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(OC)OC
InChIKey: PVWAECRYPMJXPR-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 465.55, ALogP 1.53, HBA 7, HBD 3, PSA 132.06, QED 0.28
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: OCIZFJKKIPDOAQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 771.91, ALogP 6.63, HBA 8, HBD 4, PSA 152.29, QED 0.06
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: PCBGEKNWVUOWNB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 720.65, ALogP 6.57, HBA 7, HBD 4, PSA 143.06, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIKey: MDMSJUTXKFAZPC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 719.76, ALogP 6.29, HBA 7, HBD 4, PSA 143.06, QED 0.1
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc2ccccc2c1
InChIKey: NRYJQWJSMMVVFJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.65, ALogP 3.79, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc2ccccc12
InChIKey: ODDXFSGPQQWPEO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 547.65, ALogP 3.79, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIKey: BTBHHMNHCCVBKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.37, ALogP 2.51, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): Ic1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIKey: UGMXJNROXDAJKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.27, ALogP 4.16, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): NC(=O)c1cccc2[nH]cnc12
InChIKey: JJDMKDXGNVJWCD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): CCn1ncc(C2=CCCNC2)n1
InChIKey: VBJAUEDVWCIAPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 >= 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 178.24, ALogP 0.67, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: RRNYTUGEKKWGTI-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 630.59, ALogP 3.4, HBA 8, HBD 5, PSA 184.11, QED 0.12
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1ccc2ccccc2c1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: XUBKOYZKDGNWKT-MMTVBGGISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 682.59, ALogP 5.45, HBA 7, HBD 4, PSA 163.88, QED 0.13
Compound (SMILES): C=CCNc1nc(N2CCC(NC3c4ccccc4N(C)S(=O)(=O)c4cc(Cl)ccc43)CC2)nc2c1ncn2CC=C
InChIKey: YVTAHDZTVZAOLD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 605.17, ALogP 4.75, HBA 9, HBD 2, PSA 108.28, QED 0.28
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(N(C)C)cc1
InChIKey: YQCYRPDLRYOZFV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 540.66, ALogP 2.71, HBA 7, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cc(OC)c(OC)c(OC)c1
InChIKey: CLBKCGOYQYVDNB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.67, ALogP 2.67, HBA 9, HBD 4, PSA 161.52, QED 0.22
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: WNSZSZRXSNLYSL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.63, ALogP 3.63, HBA 5, HBD 4, PSA 129.39, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccccc2)c1
InChIKey: BYDZMKUUIQPQOJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 651.76, ALogP 5.27, HBA 7, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: LKEAIRWHRIHIEF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 626.8, ALogP 3.48, HBA 6, HBD 3, PSA 116.84, QED 0.17
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIKey: DSEJDNPJKDDYTK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 657.69, ALogP 5.45, HBA 7, HBD 4, PSA 143.06, QED 0.16
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(OCc2ccccc2)cc1
InChIKey: BFOUDLDYLQQVEB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 603.72, ALogP 4.22, HBA 7, HBD 4, PSA 143.06, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc(F)ccc2C2=NCCN21
InChIKey: UKQMDTQDQAAJCB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCCO
InChIKey: OWMWWYSNZALAER-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 463.58, ALogP 2.07, HBA 6, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: APFPHAVFJHEWIE-MDWBWEIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity against mouse melanocortin-4 receptor (MC4R) using Schild analysis
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1331.55
Compound (SMILES): Ic1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1
InChIKey: PMLGWQLPNQHQLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.3, ALogP 4.55, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC1
InChIKey: XRVFWDDJBBPNJM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.63, ALogP 2.39, HBA 6, HBD 3, PSA 116.84, QED 0.27
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccc2ccccc2n1
InChIKey: ABCDOWZVJWRRMY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 580.69, ALogP 4.49, HBA 6, HBD 3, PSA 126.49, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]2CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MZVCZLOYKOOJAY-NBENRSCBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor
Measurement: IC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 2491.95
Compound (SMILES): CCN(CC)CCOc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIKey: HVWJVGHTKLDAGJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 573.7, ALogP 6.16, HBA 8, HBD 1, PSA 83.84, QED 0.22
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CBMYJHIOYJEBSB-KHOSGYARSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 292.46, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCCN21
InChIKey: ZTSMFSRRQVVDJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 298.77, ALogP 3, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc(F)cc2)c2cc(Cl)ccc2C2=NCCN21
InChIKey: XCKJVWBJOUYYJI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(I)nc21
InChIKey: MKMXWDSWLHBSGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 393.23, ALogP 3.62, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1
InChIKey: PBXPKBVKBJPJNW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 658.58, ALogP 5.74, HBA 7, HBD 4, PSA 143.06, QED 0.15
Compound (SMILES): CC(=O)c1cc2cc(-c3ccc(Nc4nccc(-c5ccc(S(=O)(=O)N6CCNCC6)cc5)n4)cc3)ccc2o1
InChIKey: SOCHNXMPMJUKLA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 553.64, ALogP 5.1, HBA 8, HBD 2, PSA 117.43, QED 0.27
Compound (SMILES): CC1(C)CN=C2c3ccccc3C(O)(c3ccc(Cl)cc3)N2C1
InChIKey: ASZXQHNFBSDBMN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 326.83, ALogP 3.64, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1OC(F)(F)F)Oc1ccc(F)cc1-3
InChIKey: VEXLGUFYKSQHGY-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.46, ALogP 7.89, HBA 3, HBD 1, PSA 30.49, QED 0.39
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)cc1)Oc1c(F)cccc1-3
InChIKey: DMQJLSXVZBXUEJ-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): NC(=O)Nc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: RQVWZQXRUZATFL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 453.53, ALogP 1.97, HBA 7, HBD 4, PSA 142.34, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2cccc(-n3cnnn3)c2)c1
InChIKey: DREOLTOZTXSMOU-SQHAQQRYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L (catL)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 537.58, ALogP 2.89, HBA 10, HBD 2, PSA 144.05, QED 0.28
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: QCRMHUMUIWUQMT-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1)N1CCNCC1
InChIKey: SGLSPDMWKHUQNK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.49, ALogP 3.5, HBA 6, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): CCCCc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1
InChIKey: GYZGBEHUFHFNKK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.6, ALogP 3.82, HBA 6, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): CC1(C)CN2C(=N1)c1ccccc1C2(O)c1ccc(Cl)cc1
InChIKey: XEUNLTQABDZKBW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for inhibition of [3H]dopamine uptake at the dopamine transporter in rat strial tissue
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.8, ALogP 3.39, HBA 3, HBD 1, PSA 35.83, QED 0.88