lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3ccccn3)nc2c1
InChIKey: MHSMXTLGYPLSJM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 251.29, ALogP 1.83, HBA 3, HBD 3, PSA 91.44, QED 0.49
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C
InChIKey: UMWZSZYWDMVROC-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 453.95, ALogP 5.23, HBA 5, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: DCBUVLALANAQKF-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 291.37, ALogP 2.92, HBA 3, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CCN(c1ccc(O)cc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: XIOFISRVDPPEEY-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 293.34, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.91
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: YFEVUUNMUSDKFZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity to human thyroid hormone receptor alpha 1
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.19, ALogP 6.55, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): [11CH3]N1C2CCC1C(c1cncc(I)c1)C2
InChIKey: XHANNERZOZVNJM-BJUDXGSMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 ACHR
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 314.17, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: OETCDAITXCDXIB-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.91, ALogP 3.83, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CN(C)CCCOc1c(Br)cc(CCN(C)C)cc1Br
InChIKey: LWENJEAGCYZOBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-alpha-methylhistamine-induced response
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.18, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CN(C)CCCOc1c(Br)cc(CN(C)C)cc1Br
InChIKey: KGLTWRMVGAXYDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.15, ALogP 3.6, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CN(C)CCCOc1ccc(CN(C)C)cc1
InChIKey: BPXZGIUFHOBASJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 236.36, ALogP 2.08, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)C(C)C
InChIKey: QAWQPXUVEVTPDR-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.94, ALogP 4.62, HBA 6, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QSSWSEQPKCCATQ-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 370.47, ALogP 2.05, HBA 4, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@@H](N)Cc2ccccc2)c(C)c1C
InChIKey: HORGTFOBJRCVMO-ZWKOTPCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.52, ALogP 1.83, HBA 5, HBD 3, PSA 101.65, QED 0.64
Compound (SMILES): C[C@@H]1CN([C@@H](c2ccccc2)c2ccc3c(c2)CN(CCC(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: NOSKUSRLRUKLHV-OXYPMYLPSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.66, ALogP 5.16, HBA 4, HBD 1, PSA 47.02, QED 0.48
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)c2ccccc2C(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: WHLHPAOIEWMCRA-ISVMRZDUSA-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 575.71, ALogP 5.93, HBA 5, HBD 2, PSA 84.32, QED 0.28
Compound (SMILES): CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: BOFNJGKNSVAYQM-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 2, PSA 101.14, QED 0.76
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCCCC2)cc1
InChIKey: QUUUOVGZDVVVGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CCC(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: LSPFSEDULXVHTC-FXZPAHAQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.68, ALogP 4.91, HBA 5, HBD 2, PSA 67.25, QED 0.45
Compound (SMILES): O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCOCC1
InChIKey: LGOGPWFGCPSOGF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.39, ALogP 2.4, HBA 5, HBD 1, PSA 75.55, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
InChIKey: XDFIVMCCYJGRCH-PRHODGIISA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.37, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CC1CCc2ccccc2N1S(=O)(=O)c1ccc(O)cc1
InChIKey: GYXGYVATPNOGIQ-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 303.38, ALogP 2.92, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=S1(=O)c2ccc(O)cc2CCN1c1ccccc1Cl
InChIKey: SANPZWAEGXHPIH-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 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.77, ALogP 2.8, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(C2CC2)s1
InChIKey: NYFWULSTXJLATO-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 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 468.65, ALogP 5.21, HBA 7, HBD 2, PSA 88, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1
InChIKey: ZZMJLUQOJIUUIE-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.44, ALogP 4.04, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): N#Cc1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1
InChIKey: VCLLHBNNJIKYRV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 402.45, ALogP 4, HBA 7, HBD 3, PSA 111.29, QED 0.51
Compound (SMILES): CCOC(=O)C(CS)NC(=O)C1CCCN1C(=O)C(C)c1ccc2cc(OC)ccc2c1
InChIKey: NBKGUYRPVXYOPF-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 458.58, ALogP 2.92, HBA 6, HBD 2, PSA 84.94, QED 0.47
Compound (SMILES): Cc1ccnn1-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc32)c(Cl)c1
InChIKey: ZHQUQIJYLAQQRC-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.88, ALogP 5.13, HBA 5, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: BNQJKHFCSDKTCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 311.35, ALogP 3.64, HBA 5, HBD 0, PSA 66.87, QED 0.57
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)cnn23)ccc1F
InChIKey: BCLNCXBDWXPRAH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 401.3, ALogP 4.63, HBA 5, HBD 0, PSA 66.87, QED 0.46
Compound (SMILES): CCOc1c(C(C)=O)c(O)c(OC)c2occc12
InChIKey: JDSQUKCCPJQTQI-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 250.25, ALogP 2.75, HBA 5, HBD 1, PSA 68.9, QED 0.84
Compound (SMILES): Cc1ccnn1-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc32)c(C(F)(F)F)c1
InChIKey: VSRZYUKCFUGODB-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 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 449.44, ALogP 5.5, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): CO/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-QXDPCNRKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 3349 nM (pChEMBL 5.46999979019165)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: VMDKDKVHHDTDAL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1F
InChIKey: GLWRDMJBAPKBEG-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 304.34, ALogP 0.94, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)CCc1ccccc1)C(=O)NO
InChIKey: NTGRIGCAFDWJFQ-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 300.38, ALogP 0.68, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4cc(F)c(F)cc4[nH]3)nc2c1
InChIKey: HVKJPTUAFKPGTR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.31, ALogP 2.59, HBA 3, HBD 4, PSA 107.23, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4cc(Cl)c(Cl)cc4[nH]3)nc2c1
InChIKey: JZGFWSOLDAKTTB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.22, ALogP 3.62, HBA 3, HBD 4, PSA 107.23, QED 0.33
Compound (SMILES): CO/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-IUQAPEEWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-BMYYSNIYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CO)C1CC[C@@H]2O
InChIKey: KPTQFNUKAKVGSS-JFBBCUFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 6324 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.45, ALogP 2.64, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCC2)ccc1F
InChIKey: YOWWUFPMKAGYMS-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.35, ALogP 1.09, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): COc1cc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c2cc1OC
InChIKey: MWMUZGKHAYMNND-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.38, ALogP 2.33, HBA 5, HBD 4, PSA 125.69, QED 0.32
Compound (SMILES): Cc1cc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c2cc1C
InChIKey: XTWXXJUWEIZRBH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.38, ALogP 2.93, HBA 3, HBD 4, PSA 107.23, QED 0.34
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)C1CC[C@@H]2O
InChIKey: IRNLFVXNWANNEL-JFBBCUFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-XZXJUTCTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C=C)C3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-ALTMMPCJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HYMIOQDNASQILW-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 302.25, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCCC2)ccc1F
InChIKey: CUHXSENFQJVQEB-CYBMUJFWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 330.38, ALogP 1.48, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCCCC2)ccc1F
InChIKey: IIQSQAQWNDFQLF-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.41, ALogP 1.87, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): CC(F)(F)Cn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: UDTAPYABKMLLTD-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 435.26, ALogP 5.21, HBA 5, HBD 0, PSA 52.71, QED 0.44
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: OVEGFFRUJIZDSI-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 314.26, ALogP 4.83, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1ccc2cc(C(C)C(=O)N3CCCC3C(=O)NCCS)ccc2c1
InChIKey: LMIAUMNBWRQUSA-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 386.52, ALogP 2.99, HBA 4, HBD 2, PSA 58.64, QED 0.75
Compound (SMILES): CC(C)(CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc12
InChIKey: QWRGGCMIFUMWCL-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.59, ALogP 4.94, HBA 9, HBD 3, PSA 106.18, QED 0.25
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: RWUQUOUNNCHFDU-SECBINFHSA-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 397.48, ALogP 3.42, HBA 8, HBD 3, PSA 96.95, QED 0.42
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccccc2Cl)c2occc12
InChIKey: UPEWVCBBHIZZCN-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccccc2C)c2occc12
InChIKey: RWZPPTDKJKKJTE-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.35, ALogP 4.24, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CCC(F)(F)F
InChIKey: OFPRBSYTNZENRC-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.25, ALogP 5.51, HBA 5, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): CCCn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O
InChIKey: ZAXLGOKJJSFMKC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.28, ALogP 4.97, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4cc(F)ccc4[nH]3)nc2c1
InChIKey: NQRCJDUBTWCDHS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 308.32, ALogP 2.45, HBA 3, HBD 4, PSA 107.23, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4cc(Cl)ccc4[nH]3)nc2c1
InChIKey: KMDMKWVPTMWHPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 324.78, ALogP 2.97, HBA 3, HBD 4, PSA 107.23, QED 0.34
Compound (SMILES): COc1ccc2[nH]c(Cc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: SGOHQLWVNHDEHF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.36, ALogP 2.32, HBA 4, HBD 4, PSA 116.46, QED 0.34
Compound (SMILES): CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: UTDWJMBRBOKFJV-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.48, ALogP 3.42, HBA 8, HBD 3, PSA 96.95, QED 0.43
Compound (SMILES): CN1CCNc2nc(CCCc3noc(CC(CC(=O)O)c4ccc5c(c4)OCO5)n3)ccc21
InChIKey: YRIJMZJTWNXHBY-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.51, ALogP 3.03, HBA 9, HBD 2, PSA 122.84, QED 0.49
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(OCc3ccccc3)cc2)c2occc12
InChIKey: PCUJGNURAQMQRC-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.45, ALogP 5.51, HBA 6, HBD 1, PSA 78.13, QED 0.38
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)c(=O)[nH]2)ccc1C
InChIKey: NNTJRXFQKMHWCH-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 618.71, ALogP 3.93, HBA 9, HBD 3, PSA 132.67, QED 0.22
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)c(=O)[nH]2)ccc1C
InChIKey: YYQUTMPTKZCVJC-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 619.7, ALogP 3.32, HBA 10, HBD 3, PSA 145.56, QED 0.22
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIKey: PXGPMQZETUARJW-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 684.74, ALogP 5.03, HBA 9, HBD 3, PSA 132.67, QED 0.17
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCN3CC4CCCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6CC)C4C3)c(=O)[nH]2)ccc1C
InChIKey: CHUPOJRARUNHOV-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 672.8, ALogP 5.09, HBA 9, HBD 3, PSA 132.67, QED 0.18
Compound (SMILES): CCCOc1c(C(C)=O)c(O)c(OC)c2occc12
InChIKey: KEQIXBJIPAZCNV-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 264.28, ALogP 3.14, HBA 5, HBD 1, PSA 68.9, QED 0.84
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-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 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1
InChIKey: LRXFKEUZIPSQTJ-SRZZPIQSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.36, ALogP 4.47, HBA 4, HBD 2, PSA 83.03, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)C1CCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: OIHMKKHQYJJCMZ-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 458.56, ALogP 3.84, HBA 5, HBD 2, PSA 95.42, QED 0.61
Compound (SMILES): O=C(NCCc1cccs1)C1CCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: ZRMIXNRMFMEJKE-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 500.62, ALogP 4.2, HBA 6, HBD 2, PSA 95.42, QED 0.4
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(C(=O)c3ccccc3)cc2)c2occc12
InChIKey: JBJNIBVKNXGFJK-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): COc1c(O)c(C(C)=O)c(OCc2cccc3ccccc23)c2ccoc12
InChIKey: RMJVHDRIYREEHY-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 362.38, ALogP 5.08, HBA 5, HBD 1, PSA 68.9, QED 0.5
Compound (SMILES): COc1cccc(COc2c(C(C)=O)c(O)c(OC)c3occc23)c1
InChIKey: DBPLMTJQQCIHFM-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 342.35, ALogP 3.94, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccccc1
InChIKey: LAKQAEHCCWPUIS-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 406.49, ALogP 3.8, HBA 6, HBD 2, PSA 101.14, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-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 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(Br)c2)n1
InChIKey: SCNNBVASESESKJ-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 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.34, ALogP 5.24, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)Nc2cc(C)cc(C)c2)CC1
InChIKey: JHALSLBAXTWTGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.44, ALogP 2.91, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1
InChIKey: QCZXVUVLNOHNFI-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 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 457.55, ALogP 5.15, HBA 5, HBD 2, PSA 75.11, QED 0.46
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(F)cc2)c2ccoc12
InChIKey: NVUPXJVMCKGGKS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.31, ALogP 4.07, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(Cl)cc2)c2ccoc12
InChIKey: DPURAGOSIHFKPV-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(Br)cc2)c2ccoc12
InChIKey: ULPCMPOKSGXWOI-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 391.22, ALogP 4.69, HBA 5, HBD 1, PSA 68.9, QED 0.64
Compound (SMILES): CC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccccc1
InChIKey: FFRGJAHDODNWQF-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 420.51, ALogP 3.97, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): CC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: QYRCHDXNDRSUDT-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 421.5, ALogP 3.37, HBA 7, HBD 2, PSA 114.03, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCCCC(=O)N2CCN(c3ccccc3OC)CC2)CC1
InChIKey: WFLALTWWJVKVET-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.64, ALogP 3.26, HBA 6, HBD 0, PSA 65.56, QED 0.5
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ZIQYJYPFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): COCc1ncc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1
InChIKey: YKGDXSKYOQQGRW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 472.64, ALogP 4.48, HBA 8, HBD 2, PSA 97.23, QED 0.42
Compound (SMILES): COc1cc(C#N)ccc1OCCCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O
InChIKey: FDGPENQQJQGRGW-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.48, ALogP 4.01, HBA 8, HBD 3, PSA 120.52, QED 0.46
Compound (SMILES): COc1c(O)c(C(C)=O)c(Oc2ccccc2)c2ccoc12
InChIKey: FZIZHWGMMSSPFV-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.29, ALogP 4.14, HBA 5, HBD 1, PSA 68.9, QED 0.73
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccccc2)c2ccoc12
InChIKey: BICYTSYHSUJOTJ-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.32, ALogP 3.93, HBA 5, HBD 1, PSA 68.9, QED 0.72
Compound (SMILES): O=C(O)CC1(Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)CCCC1
InChIKey: OBHBFDCVMSMICC-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 384.48, ALogP 3.58, HBA 6, HBD 2, PSA 101.14, QED 0.72
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ALBGZISYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 3984 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2cccc(Oc3ccccc3)c2)nc2nc(N)sc12
InChIKey: ZWIOHZARRGGENW-OAHLLOKOSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.59, ALogP 4.94, HBA 9, HBD 3, PSA 106.18, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)C(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: XUYXSBCTKCHFMO-BXOOBUKZSA-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 513.64, ALogP 4.05, HBA 5, HBD 2, PSA 84.32, QED 0.5
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCC1
InChIKey: UYZYLAFMPDNCIK-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 276.3, ALogP 2.69, HBA 2, HBD 2, PSA 61.96, QED 0.62
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)Cc1cccc(Cl)c1)C(=O)NO
InChIKey: FHLZXLVGNGRIFX-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 320.8, ALogP 1.29, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BZEPBPRZWQIWJB-CQSZACIVSA-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 344.43, ALogP 1.67, HBA 5, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)CC(=O)N(C)C)c([N+](=O)[O-])c2)cc1
InChIKey: REHZPUBHLVXFPB-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescence polarization assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 775.95, ALogP 5.71, HBA 11, HBD 2, PSA 160.42, QED 0.08
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1
InChIKey: UIZWWEQUPPQYDE-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 494.6, ALogP 4.44, HBA 5, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): CC1CCN(C(=O)C2CCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)CC1
InChIKey: UXMQGUWWKPXHEB-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 472.59, ALogP 4.04, HBA 5, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCCC1
InChIKey: XCUWUKJYHFLWPP-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 290.32, ALogP 3.08, HBA 2, HBD 2, PSA 61.96, QED 0.62
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2CCC1
InChIKey: ZHYOCDAGFHASIF-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 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 187.2, ALogP 1.06, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1
InChIKey: UVNKAYDKTALKMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 439.56, ALogP 5.01, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)ccc1OCc1ccccc1
InChIKey: QKHMHGZECWECGY-GOSISDBHSA-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 392.48, ALogP 2.38, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)c2ccccc2)ccc1F
InChIKey: BMHYZABJTWKYPO-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.36, ALogP 1.66, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: JMPYJQPICLIXCK-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 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 539.13, ALogP 6.65, HBA 7, HBD 2, PSA 88, QED 0.23
Compound (SMILES): Cc1nc2cc(C(CC(=O)O)Cc3csc(CCCc4ccc5c(n4)NCCC5)n3)ccc2s1
InChIKey: ZNERAUDQUULBOO-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 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.67, ALogP 5.79, HBA 7, HBD 2, PSA 88, QED 0.31
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1Cc1ccccc1
InChIKey: VOXLJAMLZROGPM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.33, ALogP 5.6, HBA 5, HBD 0, PSA 52.71, QED 0.36
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)(F)F
InChIKey: KRDSFDHCRNWEMI-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 439.22, ALogP 5.12, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOC2)ccc1F
InChIKey: ARFOOIMUTJVXJA-FFFFSGIJSA-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 332.35, ALogP 0.32, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
InChIKey: XDFIVMCCYJGRCH-QPUJVOFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.37, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(CSc1nnc2ccc3ccccc3n12)NCCc1ccccc1
InChIKey: YPPJLQGRWPRHHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.46, ALogP 3.33, HBA 5, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(c1ccccc1)C1CCCCC1
InChIKey: INJVHCJLNBTEGC-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 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 331.44, ALogP 3.92, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N(Cc1ccccc1)c1ccccc1
InChIKey: IXILNJSCQSTWEB-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.42, ALogP 3.79, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CN(C)CCCOc1ccc(CCN(C)C)cc1
InChIKey: DXZMBOOTLSIFGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 250.39, ALogP 2.12, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CC(=O)N(Cc1cccnc1)[C@@H](C(=O)NO)C(C)C
InChIKey: APTNUZYVCKRPOV-GFCCVEGCSA-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 265.31, ALogP 0.96, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: PPNFXEDTKPJHLX-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 = 317 nM (pChEMBL 6.5)
Descriptors: MW 305.4, ALogP 3.39, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CCCN(c1ccccc1C)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: BGUQWVMLZHLCFY-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.43, ALogP 3.61, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CC(C)(C)CN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: QKNCIALYEAWCOU-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 = 1371 nM (pChEMBL 5.860000133514404)
Descriptors: MW 319.43, ALogP 3.63, HBA 3, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CCCN(c1ccccc1F)S(=O)(=O)c1ccc(O)cc1
InChIKey: FJFHPRQDXJNKQO-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 309.36, ALogP 3.14, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CCCN(c1ccccc1Cl)S(=O)(=O)c1ccc(O)cc1
InChIKey: HPSRTEOONXBCHS-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 325.82, ALogP 3.65, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): C#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OMYOVWAUIIJSPG-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 368.19, ALogP 3.1, HBA 5, HBD 2, PSA 79.8, QED 0.69