lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/F)C1CC[C@@H]2O
InChIKey: QNHUAOAFGVCXEA-ALBGZISYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 320.45, ALogP 4.13, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: LKPHCDSDJRIFEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Cl)C1CC[C@@H]2O
InChIKey: PHKKCWVLOCDAJQ-ZIQYJYPFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 336.9, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CCc1cc(-c2[nH]ncc2Oc2ccccc2)c(O)cc1O
InChIKey: CNJFYVMPHWHMIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 296.33, ALogP 3.84, HBA 4, HBD 3, PSA 78.37, QED 0.68
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCC(=O)O)ccc21
InChIKey: DPIWSNGQKVGNKB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA replication in Huh7 cells
Measurement: EC50 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.53, ALogP 2.81, HBA 8, HBD 4, PSA 150.09, QED 0.4
Compound (SMILES): C#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHNCTEJANSMRNV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 367.21, ALogP 3.71, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1
InChIKey: RTHKPHCVZVYDFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 expressed in insect cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.29, ALogP 1.21, HBA 8, HBD 3, PSA 128.24, QED 0.48
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ncccc3c21
InChIKey: SDEXYLCQNBTWLI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OTDUGESKRJHFHR-SUXCAEKLSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.74, ALogP 6.29, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\F)C1CC[C@@H]2O
InChIKey: QNHUAOAFGVCXEA-ZIQYJYPFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.45, ALogP 4.13, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1oc2ccccc2c1C
InChIKey: HWCCEJOUUDVNOZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 4.66, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): OCC1CC2(c3ccccc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: PLOFBQMQAHOQHM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-labeled MK499 from cloned hERG potassium channel expressed in HEK cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 462.51, ALogP 4.24, HBA 5, HBD 3, PSA 62.75, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: PIOUTPFGYJJVOD-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 567.39, ALogP 0.82, HBA 10, HBD 3, PSA 128.87, QED 0.37
Compound (SMILES): O=C(O)CCCc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: SCJPABKKXVDIIS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 32466 nM (pChEMBL 4.489999771118164)
Descriptors: MW 330.39, ALogP 2.41, HBA 6, HBD 2, PSA 101.14, QED 0.77
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): Cc1ncc(C(CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1
InChIKey: ZEEBGVAVQWCFLT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.53, ALogP 3.56, HBA 8, HBD 2, PSA 114.03, QED 0.53
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cc(F)cc4C#N)c3)cnc2n1
InChIKey: QXZGSQAJHBQSSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.37, ALogP 3.97, HBA 6, HBD 1, PSA 87.1, QED 0.55
Compound (SMILES): Clc1ccc(-n2cnnn2)cc1
InChIKey: FVXFXVKZUVWQGE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 = 330000 nM (pChEMBL 3.4800000190734863)
Descriptors: MW 180.6, ALogP 1.32, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1
InChIKey: UBSZHEXPLSECRR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.62, ALogP 4.89, HBA 7, HBD 2, PSA 93.57, QED 0.4
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)F
InChIKey: COKKMEAZDUJHGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.23, ALogP 4.82, HBA 5, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CS2
InChIKey: URRFMRCFYIOQKV-UHFFFAOYSA-N
Target: DNA helicase IV (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P15038
Assay: Inhibition of ATPase activity of Tyr473Ala mutated Helicase4 in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 284.34, ALogP 3.15, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCCC(C(=O)c1ccc(-c2ccco2)cc1)N1CCCC1
InChIKey: ULUHBYVKNOUSDX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 297.4, ALogP 4.39, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CCCC(CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MEMCHWOZQTXCNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.26, ALogP 4.69, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: DZULEPZTNHLZTO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 286.2, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCC3
InChIKey: VQWFWGTVJCIEIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 3.05, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cn1
InChIKey: MSGZVCWOFQOMDA-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 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 452.58, ALogP 4.28, HBA 7, HBD 2, PSA 97.23, QED 0.47
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CC(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: GRRGEIIPSQHREY-DGIFUFQNSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 485.63, ALogP 4.48, HBA 5, HBD 2, PSA 67.25, QED 0.51
Compound (SMILES): CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SSKBQNVCIHZKNS-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.76, ALogP 1.4, HBA 9, HBD 3, PSA 125.63, QED 0.32
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc2ccccc2c1
InChIKey: OKEKRFLAQTYOCR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 4.35, HBA 7, HBD 2, PSA 114.03, QED 0.38
Compound (SMILES): C/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-QYLAZLGHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
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 MACK assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
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 MACK assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 362.46, ALogP 1.07, HBA 8, HBD 3, PSA 121.28, QED 0.52
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta1 receptor expressed in HEK293 cell line
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 MACK assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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 MACK assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
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: 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 = 5011.87 nM (pChEMBL 5.300000190734863)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.34, ALogP 0.13, HBA 5, HBD 4, PSA 115.73, QED 0.44
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: NPKHWEBWIFDKHH-LLVKDONJSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
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 MACK assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.67, ALogP 4.44, HBA 5, HBD 2, PSA 84.32, QED 0.44
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: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
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: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.9, ALogP 4.45, HBA 5, HBD 2, PSA 70.15, QED 0.57
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: Inhibition of recombinant human PARP1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
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: Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.88, ALogP 3.84, HBA 6, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2
InChIKey: BCZJAKMDVNIASQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alphaIIb Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin in presence of Zn2+
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.5, ALogP 3.2, HBA 8, HBD 2, PSA 123.26, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: RVIFTTGMSLOWED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin in presence of Zn2+
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.46, ALogP 3.43, HBA 8, HBD 2, PSA 119.6, QED 0.45
Compound (SMILES): CCN(c1ccccc1OC)S(=O)(=O)c1ccc(O)cc1
InChIKey: HRWABXYGLHQBHB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 2171 nM (pChEMBL 5.659999847412109)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.48, ALogP 4.18, HBA 3, HBD 1, PSA 57.61, QED 0.85
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 MACK assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 MACK assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 361.51, ALogP 4.43, HBA 3, HBD 1, PSA 57.61, QED 0.79
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 634.74, ALogP 5.3, HBA 9, HBD 2, PSA 147.95, QED 0.09
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.63, ALogP 7.53, HBA 6, HBD 3, PSA 121.76, QED 0.13
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of FIIa
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 597.66, ALogP 6.47, HBA 7, HBD 4, PSA 150.86, QED 0.09
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde reduction
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin in presence of Zn2+
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 276.3, ALogP 2.39, HBA 3, HBD 4, PSA 107.23, QED 0.33
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 MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.48, ALogP 4.26, HBA 6, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl2 by fluorescent polarization assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 300.44, ALogP 3.28, HBA 2, HBD 2, PSA 40.46, QED 0.53
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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 in 1% human serum by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.66, ALogP 3.33, HBA 9, HBD 3, PSA 133.68, QED 0.15
Compound (SMILES): COc1cc(CCCO)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GGWKUJZJEAKEPL-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 = 21.5 nM (pChEMBL 7.670000076293945)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL by fluorescence polarization assay
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Effect on blockade of Kv1.1 channel
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.22, ALogP 4.69, HBA 5, HBD 1, PSA 68.9, QED 0.64
Compound (SMILES): CCC(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)cc1Br
InChIKey: YYWKEVDSAGWUQZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human thyroid hormone receptor beta 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.11, ALogP 5.52, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O
InChIKey: JFWOJRCRRTUMLR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.24, ALogP 2.14, HBA 6, HBD 3, PSA 120.9, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1
InChIKey: FOMNYBUNFIUPHX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in CHO cells
Measurement: IC50 = 5954 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.44, ALogP 5.5, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NO
InChIKey: KHIJFBYFZGRQIN-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.32, ALogP 0.63, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1cccc(F)c1)C(=O)NO
InChIKey: DIRDHNRVVIUHCM-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 290.32, ALogP 0.63, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NO
InChIKey: YTPCYIJOGYXFQQ-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 290.32, ALogP 0.63, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: VGVYBVTUILCGFQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.35, ALogP 2.61, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CC=O)C1CC[C@@H]2O
InChIKey: MUIBEBOESLAUGZ-IHMSJTIWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 318.46, ALogP 3.24, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: PHTDYRLBGIJZIK-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.35, ALogP 0.8, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)c1
InChIKey: LPWUUBZYNSITDQ-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 286.35, ALogP 0.8, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)ccc1F
InChIKey: OTOLRSAMHBIUHP-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 304.34, ALogP 0.94, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)cc1
InChIKey: YUJRJGALCKVVRD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.24, ALogP 3.37, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): C=CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: SKEXCOMDSMNEFW-XZXJUTCTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: KXSSYAVCFIIHEF-BHZMNEKRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.47, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: JOBHPNMZPULXCR-XZXJUTCTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 318.5, ALogP 4.45, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C(=O)NO)ccc1F
InChIKey: PGNDHTMCXOFNMS-SSDOTTSWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 276.29, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): CC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
InChIKey: FUZMZNXPKIXFFW-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 290.32, ALogP 0.7, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CCCC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
InChIKey: OUZHNKSAQNAXTF-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 318.37, ALogP 1.48, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CCCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)c(C)c1
InChIKey: CVPGQDNYMOXQHO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on binding to ER in Ad5-wt-ER-infected HAECT1 cells by creatine kinase expression
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.3, ALogP 4.07, HBA 3, HBD 1, PSA 57.61, QED 0.85