lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)NC3CCCC[C@H]3C(=O)NCc3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIKey: XMHIZRJOSVMPRN-SFWZNBINSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 538.72, ALogP 5.5, HBA 4, HBD 4, PSA 108.07, QED 0.17
Compound (SMILES): N#Cc1ccc(NC(=O)C(Cc2ccccc2)c2csc3ccc(C(=N)N)cc23)cc1.O=C(O)C(F)(F)F
InChIKey: SDCKRCCVTVSITD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 424.53, ALogP 5.02, HBA 4, HBD 3, PSA 102.76, QED 0.3
Compound (SMILES): CCOC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1cccc2ccc(C(=N)N)cc12
InChIKey: BKHSHTISWVLYOB-GMUMFXLYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.6, ALogP 4.69, HBA 4, HBD 3, PSA 105.27, QED 0.25
Compound (SMILES): COC(=O)[C@H]1CCCCC1NNC(=O)[C@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: SWLDJSQGTBLFRD-NIXOJOAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 4, PSA 117.3, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: WAZOFMZQJPNBBJ-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 405.5, ALogP 3.9, HBA 4, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C[C@@H](CO)NC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: CBDKOARLEFYQRQ-GOTSBHOMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.55, ALogP 3.27, HBA 6, HBD 5, PSA 112.08, QED 0.28
Compound (SMILES): O=C1[C@@H]2C3C=CC([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: IHUKMUMJCMCXDV-DSMFUCBJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 360.37, ALogP 3.31, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): Cc1ccc(F)cc1NC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: RETXKLJIELMWGY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 431.54, ALogP 5.6, HBA 3, HBD 3, PSA 78.97, QED 0.27
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): Cc1csc2c(=O)n(O)c(=O)n(Cc3cccc(-c4ccc(C(N)=O)cc4)c3)c12
InChIKey: QRJBSCORMUBJFG-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.45, ALogP 2.58, HBA 7, HBD 2, PSA 107.32, QED 0.51
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)coc2c(=O)n1O
InChIKey: NOTDDTGAIAOPAG-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.276 nM (pChEMBL 9.5600004196167)
Descriptors: MW 244.21, ALogP 1.19, HBA 5, HBD 2, PSA 88.23, QED 0.63
Compound (SMILES): COC(=O)[C@H]1CCCCC1NNC(=O)[C@@H](Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: SWLDJSQGTBLFRD-MDMZBIRTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 478.62, ALogP 3.86, HBA 6, HBD 4, PSA 117.3, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: WPYJIKGWIPWUDI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.61, ALogP 5.34, HBA 5, HBD 5, PSA 138.6, QED 0.11
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3cccc4ccccc34)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: PHOLFEXPAVULFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 565.7, ALogP 7.64, HBA 5, HBD 3, PSA 96.79, QED 0.14
Compound (SMILES): O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)NC1CCCCC1
InChIKey: YDZLVMCOHQCQRG-GOTSBHOMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.57, ALogP 3.07, HBA 5, HBD 5, PSA 102.85, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1
InChIKey: IXYADUVJCRLTHX-GOTSBHOMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 479.53, ALogP 2.96, HBA 6, HBD 6, PSA 140.15, QED 0.23
Compound (SMILES): O=C1[C@@H]2C3C=CC([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: MSWXRSMMCUDHBP-KUAIZNHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.31, ALogP 3.26, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
InChIKey: FFGCIABZEPVWCP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.23, ALogP 1.5, HBA 5, HBD 2, PSA 88.23, QED 0.65
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)NC3CCCC[C@H]3C(=O)O)c2c1.O=C(O)C(F)(F)F
InChIKey: FHHPADKEPYFMTI-CJUVCCFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.58, ALogP 4.27, HBA 4, HBD 4, PSA 116.27, QED 0.32
Compound (SMILES): CC1CCC(NC(=O)C(Cc2ccccc2)c2csc3ccc(C(=N)N)cc23)CC1.O=C(O)C(F)(F)F
InChIKey: AWROGXIGXXGANE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 419.59, ALogP 5.21, HBA 3, HBD 3, PSA 78.97, QED 0.38
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: PGGDADCLMBLQTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 533.58, ALogP 6.35, HBA 5, HBD 3, PSA 96.79, QED 0.17
Compound (SMILES): COc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
InChIKey: QZASXVAFBAMIJS-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 274.23, ALogP 1.2, HBA 6, HBD 2, PSA 97.46, QED 0.68
Compound (SMILES): CCCNC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: ROJNFWSKLRRVGE-PMACEKPBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 401.51, ALogP 2.15, HBA 5, HBD 5, PSA 102.85, QED 0.38
Compound (SMILES): N=C(N)c1ccc2scc([C@@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.O=C(O)C(F)(F)F
InChIKey: RVNJAPHHFDHHSB-FSRHSHDFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.6, ALogP 5.76, HBA 5, HBD 3, PSA 91.86, QED 0.22
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C2=O)ccc1Br
InChIKey: UZDGOIDIOAIBMA-JSHBZLHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 346.22, ALogP 3.46, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CCC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: HQGSRKIMHHXDKI-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibitory constant against human purified Coagulation factor IXa (fIXa)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.57, ALogP 5.66, HBA 5, HBD 3, PSA 96.79, QED 0.23
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)[nH]c2ccccc12
InChIKey: GIMRHZPQMMMJKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 322.28, ALogP 4.33, HBA 5, HBD 3, PSA 124.38, QED 0.29
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC([C@H](O)[C@@H]4O)[C@@H]3C2=O)ccc1Br
InChIKey: ISJHWYSOCHFPDL-QKLSTMGWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.22, ALogP 1.4, HBA 4, HBD 2, PSA 77.84, QED 0.57
Compound (SMILES): O=c1[nH]c2c(-c3ccc(Br)cc3)coc2c(=O)n1O
InChIKey: HRJWRXZQYNJFKL-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.327 nM (pChEMBL 9.479999542236328)
Descriptors: MW 323.1, ALogP 1.95, HBA 5, HBD 2, PSA 88.23, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1c[nH]c2ccc(C(=N)N)cc12
InChIKey: QYQFYCXVJNUNSF-TWEIKEKHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.55, ALogP 3.63, HBA 4, HBD 4, PSA 121.06, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: QCYILHRUVJCYSE-GOTSBHOMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.52, ALogP 3.26, HBA 5, HBD 5, PSA 102.85, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1CCCCC1NC(=O)C(Cc1ccccc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: NZKHQGJEZWITNU-YRJFWPOBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.6, ALogP 4.36, HBA 5, HBD 3, PSA 105.27, QED 0.27
Compound (SMILES): CC(C)NC(=O)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: WFQCJZNVJUZBFB-PMACEKPBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 401.51, ALogP 2.15, HBA 5, HBD 5, PSA 102.85, QED 0.4
Compound (SMILES): N=C(N)c1ccc2scc([C@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.O=C(O)C(F)(F)F
InChIKey: RVNJAPHHFDHHSB-FYZYNONXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.6, ALogP 5.76, HBA 5, HBD 3, PSA 91.86, QED 0.22
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NJBXUUQCPXNLGW-UGAPCYDPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 322.19, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=c1[nH]c2c(-c3ccc(-c4ccccc4)cc3)coc2c(=O)n1O
InChIKey: ULQLXBVELCEFAO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.136 nM (pChEMBL 9.869999885559082)
Descriptors: MW 320.3, ALogP 2.85, HBA 5, HBD 2, PSA 88.23, QED 0.56
Compound (SMILES): COc1cccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)c1
InChIKey: AXJFPTUZOOOBQK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.215 nM (pChEMBL 9.670000076293945)
Descriptors: MW 274.23, ALogP 1.2, HBA 6, HBD 2, PSA 97.46, QED 0.68
Compound (SMILES): N=C(N)c1ccc2scc(C3(C(=O)Nc4ccc(-n5cnc6ccccc65)cc4)CC3)c2c1.O=C(O)C(F)(F)F
InChIKey: NLJDGQYFGPQHET-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.56, ALogP 5.19, HBA 5, HBD 3, PSA 96.79, QED 0.25
Compound (SMILES): N=C(N)c1ccc2scc(C(CC(=O)Nc3ccc(-n4cnc5ccccc54)cc3)Cc3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIKey: ZFXHFFYDDJTOFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.67, ALogP 6.88, HBA 5, HBD 3, PSA 96.79, QED 0.15
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc(-c5ccccc5)c4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: OOMJFQIJKHXLQS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.68, ALogP 7, HBA 5, HBD 3, PSA 96.79, QED 0.14
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: RMMFFWHVICHMMI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 591.12, ALogP 5.39, HBA 7, HBD 4, PSA 150.92, QED 0.13
Compound (SMILES): Cc1csc2c1c(=O)n(O)c(=O)n2Cc1ccccc1
InChIKey: TWKGDKPYCBTGHU-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 288.33, ALogP 1.82, HBA 6, HBD 1, PSA 64.23, QED 0.73
Compound (SMILES): O=c1c2ccsc2n(Cc2ccccc2)c(=O)n1O
InChIKey: YGSHEPGNPDRIPY-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 274.3, ALogP 1.51, HBA 6, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: KEOHVBVLJVUNLS-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): COc1ccc(-n2c(=O)n(O)c(=O)c3c(C)csc32)cc1
InChIKey: WMXSULZGMZMTCO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 304.33, ALogP 1.77, HBA 7, HBD 1, PSA 73.46, QED 0.73
Compound (SMILES): O=c1[nH]c2sc3c(c2c(=O)n1O)CCCC3
InChIKey: JIXRHKKCEYODJB-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.157 nM (pChEMBL 9.800000190734863)
Descriptors: MW 238.27, ALogP 0.87, HBA 5, HBD 2, PSA 75.09, QED 0.67
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: ZFUHXOBHXPPDRQ-RQRATOPWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 348.36, ALogP 3.45, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): COc1cc(Cn2c(=O)n(O)c(=O)c3c(C)csc32)cc2c1OCO2
InChIKey: QSJHVKLMLSCTRZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.36, ALogP 1.56, HBA 9, HBD 1, PSA 91.92, QED 0.71
Compound (SMILES): O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O
InChIKey: MXQGCMQXTPTJJT-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.292 nM (pChEMBL 9.539999961853027)
Descriptors: MW 332.34, ALogP 1.3, HBA 8, HBD 1, PSA 82.69, QED 0.72
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12
InChIKey: ACLJKEBNZAPJKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): CC(C)(C)c1cc2[nH]c(=O)n(O)c(=O)c2s1
InChIKey: AYYYYVMUNTXRRO-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.258 nM (pChEMBL 9.59000015258789)
Descriptors: MW 240.28, ALogP 1.29, HBA 5, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1O
InChIKey: AUGRTFPCHUPOTH-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.202 nM (pChEMBL 9.699999809265137)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: QCKPIKBKCZBMEY-SUBVLCJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 321.3, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=c1c2sccc2n(Cc2cccc(Br)c2)c(=O)n1O
InChIKey: PQMKWCXPDVYJFT-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 353.2, ALogP 2.27, HBA 6, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): O=C1[C@@H]2C3C=CC(CCC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: DPIBWBIMTOFSKN-HHOBWZPDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 362.39, ALogP 3.84, HBA 4, HBD 0, PSA 80.52, QED 0.35
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)csc2c(=O)n1O
InChIKey: ZFJVGRVFNSWCRQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=c1[nH]c2c(S(=O)(=O)c3ccccc3)csc2c(=O)n1O
InChIKey: JBDRLOXEKRVFOS-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 324.34, ALogP 0.82, HBA 7, HBD 2, PSA 109.23, QED 0.68
Compound (SMILES): O=C1[C@@H]2C3CCCC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: KZFJZNKZNIRSKS-JSHBZLHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human MDA-453 cells
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.34, ALogP 4.02, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=c1[nH]c2c(sc3ccccc32)c(=O)n1O
InChIKey: ZRRRXSJGAQWFHX-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 234.24, ALogP 1.14, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): O=c1[nH]c2c(oc3ccccc32)c(=O)n1O
InChIKey: IQNZZVKBZVPGMX-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 218.17, ALogP 0.67, HBA 5, HBD 2, PSA 88.23, QED 0.54
Compound (SMILES): Cc1csc2c1c(=O)n(O)c(=O)n2C
InChIKey: XCPVQVUXTBVVBF-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 212.23, ALogP 0.31, HBA 6, HBD 1, PSA 64.23, QED 0.64
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1
InChIKey: OMVAUXCXIPKTJF-XMMPIXPASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.45, ALogP 3.67, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): CCOC1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: LDXKTSXBTWBIRA-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.53, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): COc1cc(C[C@H](OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: IUORCUOWVWRBDQ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean effective concentration against human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 452.5, ALogP 4.98, HBA 6, HBD 1, PSA 83.45, QED 0.37
Compound (SMILES): NC1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: XKOSPMBTYLWIKX-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.5, ALogP 3.76, HBA 4, HBD 1, PSA 52.81, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: YSAFJLLWAYOWIJ-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 572.6, ALogP 2.76, HBA 5, HBD 0, PSA 67.41, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)Cc2cn(CCO)nc2CC1C[C@H]3O
InChIKey: PIRQUSPXLAPSLM-VYFXJMFOSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.7, ALogP 3.04, HBA 6, HBD 4, PSA 124.68, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: YZMQJVWDZXNEBA-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 543.56, ALogP 2.92, HBA 5, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): NS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: OQXJUJDDCWHRLA-XMMPIXPASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 544.55, ALogP 2.16, HBA 5, HBD 1, PSA 90.19, QED 0.54
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)O
InChIKey: XCVUGMYZFJHTQE-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean effective concentration against human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.93, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.3
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1C1(C2CC2)CCCC1
InChIKey: GCOOJVFHVKWCPG-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 520.55, ALogP 4.98, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3CCC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: FNHQXWQXKBFUCM-UYWQNWCGSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 561.77, ALogP 5.83, HBA 5, HBD 3, PSA 104.45, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)Cc2cn(Cc4cccc(O)c4)nc2CC1C[C@H]3O
InChIKey: DZZNYSJEBLGTIR-PDUNRGLLSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 577.77, ALogP 4.8, HBA 6, HBD 4, PSA 124.68, QED 0.36
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: CFJFKSKRLAYDHM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean effective concentration against human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.48, ALogP 4.84, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: PXPYSVWYMMGIEN-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean effective concentration against human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 416.47, ALogP 4.94, HBA 4, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1)NO
InChIKey: XCELUDLGZVVNON-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a baculovirus expression system in Sf9 cells. An acetylated fluorogenic peptide, RHKKAc, derived from residues 379-382 of p53 was used as substrate. The reaction buffer was made up of 50 mM Tris-HCl pH 8.0, 127 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/mL BSA, and a final concentration of 1% DMSO. Compounds were delivered in DMSO and delivered to enzyme mixture with preincubation of 5-10 min followed by substrate addition and incubation for 2 h at 30° C. Trichostatin A and developer were added to quench the reaction and generate fluorescence, respectively. Dose-response curves were generated starting at 30 μM compound with three-fold serial dilutions to generate a 10-dose plot. IC50 values were then generated from the resulting plots, and the values expressed are the average of duplicate trials±standard deviation.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 250.3, ALogP 2.08, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)OCCn1cc3c(n1)CC1CCC4C(CC[C@@]5(C)C4CCC5[C@H](C)CCC(=O)NCC(=O)O)[C@@]1(C)C3)CC2
InChIKey: ORHZKZBQICEILG-MQCWFGOZSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 718.94, ALogP 6.29, HBA 8, HBD 2, PSA 132.22, QED 0.28
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIKey: ZMOBEPISMLUOFF-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 544.51, ALogP 5.09, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCCCC1
InChIKey: GUIGWNGIQKNZBN-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human Neurokinin 2 receptor
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 508.53, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: OKJHGOPITGTTIM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean effective concentration against human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 422.48, ALogP 4.97, HBA 5, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: KNNHPJKYTMZLEP-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean effective concentration against human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.5, ALogP 5.33, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CCC(F)(F)CC4)C3)C2)CC1
InChIKey: RLGPTGUOPADAMO-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 621.62, ALogP 4.33, HBA 5, HBD 0, PSA 64.17, QED 0.43
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: ONPSUOOPYWPISK-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean effective concentration against human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.49, ALogP 4.41, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3CCC4Cc5n[nH]cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: QGLWEIVMEWURAD-IASZWSMRSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.64, ALogP 4.6, HBA 3, HBD 3, PSA 95.08, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)Cc2c[nH]nc2CC1C[C@H]3O
InChIKey: BYLAPBQVCLRTRM-AUZBQHSBSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.64, ALogP 3.57, HBA 4, HBD 4, PSA 115.31, QED 0.51
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: QTVFGQWILVTOFS-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean inhibitory concentration against human peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 436.5, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): CC(C)C1=NCCc2ccc([C@H]3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-OZAIVSQSSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): CN1CCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc2C1C1CCCCC1
InChIKey: XVWWDCXPGPSOQP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 18943 nM (pChEMBL 4.71999979019165)
Descriptors: MW 437.63, ALogP 6.5, HBA 2, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1cccc(C#Cc2cncc(-c3cccc(C)n3)c2)n1
InChIKey: SDJOJCTVFUOWDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 285.35, ALogP 3.56, HBA 3, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: FKODYULBKPINFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 218.26, ALogP 2.66, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): N[S+]([O-])c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: FNOUIHYAHRADRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Ki value against human carbonic anhydrase XII (hCA XII)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 369.86, ALogP 2.6, HBA 4, HBD 3, PSA 111.04, QED 0.61
Compound (SMILES): O=C1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CCC(F)(F)CC4)C3)C2)CC1
InChIKey: HFWUHIICTJEDKT-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 556.53, ALogP 5.42, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): Cc1cccc(C#Cc2cccc(-c3ccccc3)c2)n1
InChIKey: VHWNDWXFKXVZJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 269.35, ALogP 4.46, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Br)c2c1
InChIKey: CVKDCLNWMMYRKW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 368.23, ALogP 4.14, HBA 2, HBD 3, PSA 78.97, QED 0.48
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: RTPDDFLFZXREMW-BQYQJAHWSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 3, PSA 87.68, QED 0.27
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Br)c2c1
InChIKey: QHYGSRQJBXWIGI-VOTSOKGWSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 13380 nM (pChEMBL 4.869999885559082)
Descriptors: MW 351.25, ALogP 5.06, HBA 1, HBD 2, PSA 49.87, QED 0.39
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(c3ccccc3)=NCC4)ccc2c1
InChIKey: ALVYBVAQSFMTGH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 7038 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.54, ALogP 5.79, HBA 2, HBD 2, PSA 62.23, QED 0.32
Compound (SMILES): COc1cccc(-c2cccc(C#Cc3cccc(C)n3)c2)c1
InChIKey: BTANQBCKRWEXAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 299.37, ALogP 4.47, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): Cc1cccc(C#Cc2cccc(-c3ccco3)c2)n1
InChIKey: KUHGYFHKEMPQFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 259.31, ALogP 4.05, HBA 2, HBD 0, PSA 26.03, QED 0.62
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: DBALQCXJSKOKLW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to human estrogen receptor beta
Measurement: IC50 = 3111.72 nM (pChEMBL 5.510000228881836)
Descriptors: MW 471.65, ALogP 5.48, HBA 5, HBD 1, PSA 39.18, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: CZRSUKWCMUIVJO-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 379.47, ALogP 4.93, HBA 4, HBD 3, PSA 87.68, QED 0.34
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIKey: WNKRABSIBSPIHJ-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: pA2 for NK2 receptor of human bladder IM9 cells
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 560.53, ALogP 6.19, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Br)c2c1
InChIKey: PDOPCKAPHCDUPT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 30783 nM (pChEMBL 4.510000228881836)
Descriptors: MW 365.27, ALogP 5.16, HBA 1, HBD 2, PSA 49.87, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)cc(Br)c2c1
InChIKey: GTKRLIZEWRYTIQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.26, ALogP 4.67, HBA 1, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): Cc1cccc(C#Cc2cccc(-c3cccs3)c2)n1
InChIKey: QRABPNWWGPGWOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1cccc(C#Cc2cncc(-c3ccccc3)c2)n1
InChIKey: NYCKBHBDURYRAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 270.34, ALogP 3.85, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: FWEWLZSBDNPNAD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 5786 nM (pChEMBL 5.239999771118164)
Descriptors: MW 367.46, ALogP 4.44, HBA 4, HBD 3, PSA 87.68, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(C2CC2c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: AIYYJNSOLWDMRN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 21924 nM (pChEMBL 4.659999847412109)
Descriptors: MW 344.46, ALogP 5.18, HBA 2, HBD 2, PSA 59.1, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: VWKDMGIRFQHGHQ-VOTSOKGWSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 4465 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.41, ALogP 5.55, HBA 2, HBD 2, PSA 63.01, QED 0.29
Compound (SMILES): COc1cccc(-c2cncc(C#Cc3cccc(C)n3)c2)c1
InChIKey: UCJVHDBLAZGZRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro binding affinity of compound towards rat metabotropic glutamate receptor 5 was determined using inositol phosphate hydrolysis assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 300.36, ALogP 3.86, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): CN(N)c1ccc(S(N)(=O)=O)cc1
InChIKey: XGAFGUJHKUYKIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Ki value against human carbonic anhydrase II (hCA II)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 201.25, ALogP -0.36, HBA 4, HBD 2, PSA 89.42, QED 0.5
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIKey: CATLUVQPBGZMNF-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 558.54, ALogP 5.21, HBA 4, HBD 1, PSA 47.02, QED 0.5
Compound (SMILES): O=C(O)CCCCC(=O)C(=O)O
InChIKey: HABHUTWTLGRDDU-UHFFFAOYSA-N
Target: 4-hydroxy-tetrahydrodipicolinate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP25
Assay: Inhibition of recombinant N-terminal His-6 tagged Mycobacterium tuberculosis dihydrodipicolinate synthase using (S)-ASA as substrate preincubated for 5 mins followed by substrate addition measured over 10 mins by spectrophotometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 174.15, ALogP 0.29, HBA 3, HBD 2, PSA 91.67, QED 0.45
Compound (SMILES): CC(C)C1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 397.57, ALogP 5.58, HBA 2, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1
InChIKey: PAKKKIKZKRULST-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 482.47, ALogP 4.77, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CCC1CC1
InChIKey: GYMSXLBOYPSJRT-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.5, ALogP 5.16, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): CC(C)C1=NCCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46