lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: XWXPYFOXMZUJSC-CFFQFHGKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 3042 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.51, ALogP 4.62, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)NO
InChIKey: HUIVIQLPXTWQDU-MRVPVSSYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 312.8, ALogP 1.21, HBA 5, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cnns2)s1)C(=O)NO
InChIKey: QAGVYRGCMBNEEA-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.46, ALogP 1.07, HBA 8, HBD 3, PSA 121.28, QED 0.52
Compound (SMILES): CC[C@@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: NPKHWEBWIFDKHH-NSHDSACASA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 361.5, ALogP 3.14, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: OVYKEJLIVZMZRM-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 775.99, ALogP 6.57, HBA 11, HBD 2, PSA 143.35, QED 0.06
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2
InChIKey: UEIWSFUOMHYAMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 448.52, ALogP 3.73, HBA 7, HBD 2, PSA 110.37, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NO
InChIKey: HWVMQYMKOSBCAX-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.33, ALogP 0.49, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(CO)c1)C(=O)NO
InChIKey: ZQXHORIGYRMKDO-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.34, ALogP 0.13, HBA 5, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CC(=O)O)CC3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: VZHGAQSLJSYVIX-FXZPAHAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.68, ALogP 4.82, HBA 5, HBD 1, PSA 56.25, QED 0.47
Compound (SMILES): Cc1ccnc(NCCCCc2noc(C[C@@H](CC(=O)O)c3ccc4c(c3)OCO4)n2)c1
InChIKey: YLEXAKYOIPPMHL-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.48, ALogP 3.74, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): COc1ccnc(NCCCCc2noc(C[C@@H](CC(=O)O)c3ccc4c(c3)OCO4)n2)c1
InChIKey: KIOVJZCZUNJXQB-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.48, ALogP 3.44, HBA 9, HBD 2, PSA 128.83, QED 0.39
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1C1CCCCC1
InChIKey: HUYRDFAANWLWPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.35, ALogP 6.06, HBA 5, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CCF
InChIKey: HFGPOIZXGKDVPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.24, ALogP 4.53, HBA 5, HBD 0, PSA 52.71, QED 0.5
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1CO)C(=O)NO
InChIKey: FVZGMHFNQLAXHG-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 320.34, ALogP 0.13, HBA 5, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): Nc1nc2nc(SCc3ccccc3)nc(N)c2s1
InChIKey: FDNXRODGTKLOEH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.39, ALogP 2.54, HBA 7, HBD 2, PSA 90.71, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: DDRBFQXVOGSUOV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.48, ALogP 3.34, HBA 6, HBD 1, PSA 92.62, QED 0.64
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): Cc1c2c(c3c([nH]c4ccccc43)c1C)C(=O)NC2=O
InChIKey: NUDJDUPVGVFDQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 264.28, ALogP 2.82, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: NPKHWEBWIFDKHH-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.5, ALogP 3.14, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)C2CC2)ccc1F
InChIKey: BBJCPZXJCFABTC-TVQRCGJNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 330.38, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)CC(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: LNHGYHTWTCRAMU-MODXFSQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.67, ALogP 4.44, HBA 5, HBD 2, PSA 84.32, QED 0.44
Compound (SMILES): O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCCNCC1
InChIKey: QDMIFBVZKVTWSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.43, ALogP 2.36, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): Cc1cc2c(c3c1[nH]c1ccccc13)C(=O)NC2=O
InChIKey: IMEDEXINTFAKNV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 250.26, ALogP 2.51, HBA 2, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): Cc1cc2[nH]c3ccccc3c2c2c1C(=O)NC2=O
InChIKey: DSCSSQAANWCYAP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 250.26, ALogP 2.51, HBA 2, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): CCCc1c2c(c3c([nH]c4ccccc43)c1CC)C(=O)NC2=O
InChIKey: CURKOIUXIDRZSI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 3.72, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)C(CC(C)C)N2CCCC2)cc1
InChIKey: GMWFVXBLHOYMAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): C=CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: JREHJCKVQXOMFL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 243.35, ALogP 3.22, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(C#CCO)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: TVQHGTHLBVLBIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 370.77, ALogP 3.1, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: FQGVUAQWOXXERW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 425.9, ALogP 4.45, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): CCC(C)CN(C)C(=O)C1CCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: VUNYVTPOYIXGBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.61, ALogP 4.28, HBA 5, HBD 1, PSA 86.63, QED 0.55
Compound (SMILES): CC(C)CNC(=O)C1CCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: FEQIPHBKOMDKNA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.55, ALogP 3.55, HBA 5, HBD 2, PSA 95.42, QED 0.6
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)CCC1
InChIKey: BBZSKJOXRZKMDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 262.31, ALogP 3.05, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(Cl)cc1
InChIKey: HVRQQWLXXYKJKU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 456.01, ALogP 5.53, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): C=CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: SIFVHGKZPNIKBO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 298.21, ALogP 4.22, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: PEOYVSCYYMEJBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.84, ALogP 4.69, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): CCN(CC)CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: MCIZZPUSTVXXPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.88, ALogP 3.84, HBA 6, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: DUNFCSVVYLORHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 570.59, ALogP 4.48, HBA 6, HBD 1, PSA 103.7, QED 0.38
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2
InChIKey: BCZJAKMDVNIASQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 465.58, ALogP 4.6, HBA 7, HBD 2, PSA 93.57, QED 0.48
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F
InChIKey: GJZSXEXGYRGEQC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 469.58, ALogP 5.02, HBA 6, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): CCCC(C(O)c1ccc(C)cc1)N1CCCC1
InChIKey: NJZIWQLWRVISOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.38, ALogP 3.29, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cnc[nH]3)nc2c1
InChIKey: OADNDJUBXGSTQW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 226.24, ALogP 1.24, HBA 3, HBD 4, PSA 107.23, QED 0.39
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)cn1
InChIKey: YEEBBNWKQGDACU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.5, ALogP 3.2, HBA 8, HBD 2, PSA 123.26, QED 0.49
Compound (SMILES): O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCSCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIKey: OCFMIMLTAYUZOV-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.71, ALogP 5.06, HBA 9, HBD 2, PSA 96.81, QED 0.31
Compound (SMILES): CN1CCNc2nc(CCCc3nc(CC(CC(=O)O)c4ccc5c(c4)OCO5)cs3)ccc21
InChIKey: XIHAPPZUKXNKFE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 480.59, ALogP 4.1, HBA 8, HBD 2, PSA 96.81, QED 0.47
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: RVIFTTGMSLOWED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 237.27, ALogP 1.91, HBA 3, HBD 3, PSA 91.44, QED 0.47
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JXJRUAGROQMNET-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 574.83, ALogP 2.12, HBA 9, HBD 3, PSA 116.4, QED 0.31
Compound (SMILES): CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIKey: ZYPBXFINEXHXPV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2ccccn2)no1)c1ccc2c(c1)OCO2
InChIKey: DAFKTUSUEPQPBU-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.46, ALogP 3.43, HBA 8, HBD 2, PSA 119.6, QED 0.45
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCCC4)ccn3)n2)cn1
InChIKey: WNVOEBNTIMVWEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.65, ALogP 4.78, HBA 8, HBD 2, PSA 100.47, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)nc1
InChIKey: ORQNWAKRVAJHLV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 423.43, ALogP 3.43, HBA 9, HBD 3, PSA 143.53, QED 0.28
Compound (SMILES): CCN(c1ccccc1OC)S(=O)(=O)c1ccc(O)cc1
InChIKey: HRWABXYGLHQBHB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.37, ALogP 2.62, HBA 4, HBD 1, PSA 66.84, QED 0.92
Compound (SMILES): CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc(O)cc1
InChIKey: OODREYSFQZEGIU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 307.37, ALogP 2.62, HBA 4, HBD 1, PSA 66.84, QED 0.92
Compound (SMILES): CCCN(c1c(C)cccc1Cl)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: IIISSMLZWGUIMJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.87, ALogP 4.27, HBA 3, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): CCCN(c1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: XMWAWXNSWHETBI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.29, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.83
Compound (SMILES): CCCN(c1c(C)cccc1C)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: YFSOMSSQLXNETQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.45, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CCCN(c1c(C)cccc1CC)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: WWGSHFNWMQPLSX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.48, ALogP 4.18, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CC(C)n1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: XMPSSDLCDXMMMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.28, ALogP 5.14, HBA 5, HBD 0, PSA 52.71, QED 0.48
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C)ccc1F
InChIKey: JAGIPNNWIKKVHL-NSHDSACASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.37, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CC2)ccc1F
InChIKey: ATUWCAJLRJDQBC-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 302.33, ALogP 0.7, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): COc1cc(CN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ZOEQZRDHXXEEAC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 620.75, ALogP 5.65, HBA 9, HBD 2, PSA 130.88, QED 0.08
Compound (SMILES): COc1cc(CCC(=O)N2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: XXGDZWWCGYEYSL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 704.83, ALogP 5.38, HBA 10, HBD 2, PSA 157.18, QED 0.08
Compound (SMILES): CN(C)CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: NIOPGFLOQNHRPP-AREMUKBSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 92.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 653.87, ALogP 6.25, HBA 9, HBD 2, PSA 124.89, QED 0.12
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: HCRVHCSWPNGASC-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 790.02, ALogP 6.96, HBA 11, HBD 2, PSA 143.35, QED 0.04
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: FKXZASURJKOHMN-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 761.97, ALogP 6.36, HBA 11, HBD 3, PSA 166.13, QED 0.04
Compound (SMILES): CCCN(c1c(CC)cccc1CC)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: OQSPUFMFVJYHSB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to ER in Ad5-wt-ER-infected HAECT1 cells by NF-kappaB-mediated luciferase reporter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.51, ALogP 4.43, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1OC1CCCC1)S(C)(=O)=O
InChIKey: NKKBPINOBZGQOL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.36, ALogP 2.31, HBA 5, HBD 0, PSA 89.75, QED 0.61
Compound (SMILES): CCC(CC)Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIKey: TZZBZBCVURIYPE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.35, ALogP 2.53, HBA 5, HBD 1, PSA 98.54, QED 0.62
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3cccc(CO)c3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: SWBALCNKUKQWLH-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 590.63, ALogP 6.71, HBA 7, HBD 4, PSA 141.99, QED 0.11
Compound (SMILES): CC(C)c1cccc(-c2ccc(Oc3nc(Oc4cccc(C(=N)N)c4)c(F)c(N(C(C)C)C(C)C)c3F)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: BWGLEUGHKWPUTP-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 602.68, ALogP 8.34, HBA 6, HBD 3, PSA 121.76, QED 0.12
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Oc3nc(Oc4cccc(C(=N)N)c4)c(F)c(N(C(C)C)C(C)C)c3F)c(C(=O)O)c2)c(C)c1.O=C(O)C(F)(F)F
InChIKey: JSWHDKHPPSFHLA-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 645.71, ALogP 7.1, HBA 7, HBD 4, PSA 150.86, QED 0.09
Compound (SMILES): Cc1cccc(C)c1CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: HMCFLZXENHYVNV-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 645.71, ALogP 7.1, HBA 7, HBD 4, PSA 150.86, QED 0.09
Compound (SMILES): CCCNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: RAFGIMOMUYIYEN-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 569.61, ALogP 5.69, HBA 7, HBD 4, PSA 150.86, QED 0.16
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: KHNPOKVVZDVXOH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 634.74, ALogP 5.3, HBA 9, HBD 2, PSA 147.95, QED 0.09
Compound (SMILES): CCCCCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIKey: QXUZIGSBVCSGCD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.46, ALogP 4.1, HBA 5, HBD 1, PSA 98.54, QED 0.34
Compound (SMILES): CCCCCCCCCOc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
InChIKey: PNMMIVIDHSNQJJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.49, ALogP 4.12, HBA 5, HBD 0, PSA 89.75, QED 0.31
Compound (SMILES): CCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIKey: ZYLWBHCVEZSQJB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 316.38, ALogP 2.93, HBA 5, HBD 1, PSA 98.54, QED 0.43
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCSCC4)ccn3)n2)cn1
InChIKey: TUBIMZBESOVRAC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 527.72, ALogP 4.73, HBA 9, HBD 2, PSA 100.47, QED 0.31
Compound (SMILES): CCC(CC)Oc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
InChIKey: ZEOSZTYOBIHDEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.38, ALogP 2.56, HBA 5, HBD 0, PSA 89.75, QED 0.57
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)cc(C)c2S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: NKHBIGAKIHCDHS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.51, ALogP 5.2, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): CCCCCCOc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
InChIKey: SJCBXMJLCUJAAC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.41, ALogP 2.95, HBA 5, HBD 0, PSA 89.75, QED 0.39
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIKey: OGHIXDRDSPVXJZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP450 aromatase activity in SK-BR-3 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 246.24, ALogP 0.97, HBA 5, HBD 1, PSA 98.54, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YRYCWRWBIPPFPH-SZSTXUCOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 560.82, ALogP 8.07, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: VCQDNEMHUASJMM-IOSPBWAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 562.84, ALogP 7.86, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): Cc1ccccc1-c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: RRWRIMRERLEGCV-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 574.63, ALogP 7.53, HBA 6, HBD 3, PSA 121.76, QED 0.13
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccc4ccccc4c3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: ZXTARPCFVCVDJN-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 610.66, ALogP 8.37, HBA 6, HBD 3, PSA 121.76, QED 0.11
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3ccccc3Cl)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: ZSFFYOQUXGQIDP-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 652.1, ALogP 7.13, HBA 7, HBD 4, PSA 150.86, QED 0.09
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: GWELWOFLNMHISR-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 647.68, ALogP 6.49, HBA 8, HBD 4, PSA 160.09, QED 0.09
Compound (SMILES): CCCCCNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: DHQPQDBKVBDXIW-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 597.66, ALogP 6.47, HBA 7, HBD 4, PSA 150.86, QED 0.09
Compound (SMILES): CC(C)N(c1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCC3CCCCC3)cc2C(=O)O)c1F)C(C)C.O=C(O)C(F)(F)F
InChIKey: DORBGACECJGCRK-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant FVIIa/TF complex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 623.7, ALogP 6.86, HBA 7, HBD 4, PSA 150.86, QED 0.13
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCN4C)n2)cn1
InChIKey: ZSYFEFOBOJYQCG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 467.6, ALogP 3.78, HBA 8, HBD 2, PSA 100.47, QED 0.46
Compound (SMILES): CCOc1c(O)c(C(C)=O)c(OC)c2ccoc12
InChIKey: PACCYYUJPQHHRX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.25, ALogP 2.75, HBA 5, HBD 1, PSA 68.9, QED 0.84
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3)c(=O)[nH]2)ccc1C
InChIKey: TUAVKZURGLLRHQ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 660.75, ALogP 4.25, HBA 10, HBD 3, PSA 141.9, QED 0.19
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)C[C@H]3C)c(=O)[nH]2)ccc1C
InChIKey: BSSRCWTVYSAQCP-OAQYLSRUSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 662.74, ALogP 4.77, HBA 9, HBD 3, PSA 132.67, QED 0.2
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)C[C@@H]3C)c(=O)[nH]2)ccc1C
InChIKey: BSSRCWTVYSAQCP-NRFANRHFSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 662.74, ALogP 4.77, HBA 9, HBD 3, PSA 132.67, QED 0.2
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(F)c2)n1
InChIKey: UAEVDNKGJAIRNV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.43, ALogP 4.62, HBA 5, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): Cc1cc(C)c(Nc2nc(C)cc(C)c2S(=O)(=O)c2ccccc2C)c(C)c1
InChIKey: JSEGXBQYYGSEIK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.54, ALogP 5.51, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-LLICELPBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of reductase activity of N-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3) assessed as assessed as pyridine-3-aldehyde reduction
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NLJIRQSWGBPYHN-HHHXNRCGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 681.88, ALogP 5.64, HBA 10, HBD 2, PSA 134.12, QED 0.13
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1
InChIKey: LRSKOSQIRCGSNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 276.3, ALogP 2.39, HBA 3, HBD 4, PSA 107.23, QED 0.33
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccccc2-c2ccccc2)c2ccoc12
InChIKey: ATFFWGCSLVNZPE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.42, ALogP 5.6, HBA 5, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)NO
InChIKey: VSKALEKCQDNBLU-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 340.32, ALogP 1.51, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cc1cc(N2CCCNCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MXDUTTYBWQJNKC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.48, ALogP 4.26, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2cccc(F)c2)c2ccoc12
InChIKey: OBCANYSEIHUOME-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.31, ALogP 4.07, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 551.62, ALogP 5.72, HBA 7, HBD 2, PSA 118.41, QED 0.11
Compound (SMILES): C#C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: ZHNQRSBGNGHLJT-BHZMNEKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 300.44, ALogP 3.28, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(OCc3ccccc3)cc2)c2ccoc12
InChIKey: DELSZIWZFCNARC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 418.45, ALogP 5.51, HBA 6, HBD 1, PSA 78.13, QED 0.38
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(C(=O)c3ccccc3)cc2)c2ccoc12
InChIKey: YUUWUJYKCMALTL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.43, ALogP 5.16, HBA 6, HBD 1, PSA 85.97, QED 0.42
Compound (SMILES): CC#C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: UIXWOTURJRYVLU-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 8419 nM (pChEMBL 5.074999809265137)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CCn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: QHCOBWPTHQJHDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.25, ALogP 4.58, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCNCC2)cc1
InChIKey: UKYYFKDMDRZTMY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 541.66, ALogP 3.33, HBA 9, HBD 3, PSA 133.68, QED 0.15
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(OC(F)(F)F)cc2)c2ccoc12
InChIKey: MHICXVXOFCMXEU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.32, ALogP 4.83, HBA 6, HBD 1, PSA 78.13, QED 0.6
Compound (SMILES): CCCOc1c(O)c(C(C)=O)c(OC)c2ccoc12
InChIKey: GMVZDPHQNSOEOK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.28, ALogP 3.14, HBA 5, HBD 1, PSA 68.9, QED 0.84
Compound (SMILES): COc1c(C(C)=O)c(O)c(Oc2ccccc2)c2occc12
InChIKey: IFOHUKNVHXONHS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.29, ALogP 4.14, HBA 5, HBD 1, PSA 68.9, QED 0.73
Compound (SMILES): COc1cc(CCCO)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GGWKUJZJEAKEPL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 621.74, ALogP 5.52, HBA 9, HBD 3, PSA 147.87, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: JOSXDEOFVWZBBY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 641.77, ALogP 4.97, HBA 10, HBD 2, PSA 151.19, QED 0.13
Compound (SMILES): CN(C)CCCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DCUPDSTXISCXNY-HHHXNRCGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 667.9, ALogP 6.64, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCCCN)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: IDCSZNWAMXYUBR-RUZDIDTESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 639.84, ALogP 6.04, HBA 9, HBD 3, PSA 147.67, QED 0.08
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: SXCMGTOSYHFVGO-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 804, ALogP 5.95, HBA 12, HBD 2, PSA 152.58, QED 0.07
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: VLWWWTRWUSFASP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 583.69, ALogP 3.59, HBA 9, HBD 2, PSA 141.96, QED 0.16
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(Br)cc2)c2occc12
InChIKey: JVIQXYQBYHGBQA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.22, ALogP 4.69, HBA 5, HBD 1, PSA 68.9, QED 0.64
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(C(F)(F)F)cc2)c2occc12
InChIKey: LDCOBKWLMGCJMJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 380.32, ALogP 4.95, HBA 5, HBD 1, PSA 68.9, QED 0.63
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccccc2)c2occc12
InChIKey: BDEMWMBDVCGRMW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.32, ALogP 3.93, HBA 5, HBD 1, PSA 68.9, QED 0.72
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc3ccccc3c2)c2occc12
InChIKey: DQOZWNUMCZSXBX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.38, ALogP 5.08, HBA 5, HBD 1, PSA 68.9, QED 0.5