lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1Cl.O=C(O)C(F)(F)F
InChIKey: HIIGGUSXVWUKRS-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.94, ALogP 4.53, HBA 5, HBD 1, PSA 70.02, QED 0.46
Compound (SMILES): Oc1cc(-c2ccc(Cl)cc2)nc2ncccc12
InChIKey: WCUARJVKIMLOAO-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): O=c1c2cc(Cl)ccc2ncn1CCCCn1ccnc1
InChIKey: JBEZJMCJDTWLQO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.77, ALogP 2.73, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1I
InChIKey: HCKMONAVUWHQOT-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant against dopamine receptor D2 in rat
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.33, ALogP 1.16, HBA 5, HBD 2, PSA 101.73, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3)cc2N)cc1
InChIKey: FFLFGFUUCJBQJG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.56, ALogP 5.38, HBA 5, HBD 2, PSA 90.01, QED 0.37
Compound (SMILES): CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: CDMMYFXWUKDJJX-MBNYWOFBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.42, ALogP 0.86, HBA 6, HBD 0, PSA 101.06, QED 0.5
Compound (SMILES): CC1(C)[C@H](C(=O)OCC(F)(F)F)N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIKey: NXVVVSMTVSDJKA-JCGDXUMPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.29, ALogP -0.12, HBA 6, HBD 1, PSA 109.85, QED 0.38
Compound (SMILES): CC(C)C1C(=O)N2C(C(=O)OCc3ccccc3)=C(c3ccccc3)S[C@H]12
InChIKey: QISYIUCLWWOGGY-FBLFFUNLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.48, ALogP 4.29, HBA 4, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIKey: DCCSQIKGNBZCFZ-NTZNESFSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide;compound was inactive
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.39, ALogP 0.52, HBA 6, HBD 1, PSA 109.85, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(O)C(OCc3ccccc3)C2[S+]1[O-]
InChIKey: KTHPJTYPGPJCEZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.59, ALogP 2.82, HBA 8, HBD 1, PSA 106.51, QED 0.41
Compound (SMILES): Cc1nc(C(=O)O)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XEFVTGUJJUZLJM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested for inhibition against Angiotensin II receptor, type 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.45, ALogP 2.81, HBA 7, HBD 2, PSA 137.85, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ONCQKUHPCYEIML-SDNTYVEQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 878.98, ALogP 1.59, HBA 10, HBD 8, PSA 286.94, QED 0.09
Compound (SMILES): NC(=O)N(O)CCC#C[C@H]1CC[C@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1
InChIKey: ZBUWQTCXTJMDCD-JIMJEQGWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.04, ALogP 3.76, HBA 5, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1
InChIKey: ZBUWQTCXTJMDCD-UODIDJSMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.04, ALogP 3.76, HBA 5, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)cc2N)cc1
InChIKey: MRDUHZZITQBHNA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.54, ALogP 4.78, HBA 6, HBD 2, PSA 102.9, QED 0.4
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2c(=O)n1CCCCn1ccnc1
InChIKey: GZUYVFRCZDOHKJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.22, ALogP 2.13, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): O=c1[nH]c2ccc(Br)cc2c(=O)n1CCCn1ccnc1
InChIKey: OYJBJAOBGNUAJU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.19, ALogP 1.74, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC(CCn1c(=O)[nH]c2c(Cl)cccc2c1=O)n1ccnc1
InChIKey: PEGRXSYAOLMIDU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.76, ALogP 2.19, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3cc(N)n(-c4ccc(C)cc4)n3)c2)cc1
InChIKey: ZQXHIJJUNZUUIU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 4.24, HBA 6, HBD 2, PSA 99.24, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: WYSQHTQGHJCNQT-LITSJWCXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 816.95, ALogP 1.21, HBA 9, HBD 8, PSA 277.71, QED 0.07
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1
InChIKey: FTNWTUOYFILWLZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 576.71, ALogP 6.03, HBA 8, HBD 0, PSA 72.45, QED 0.24
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1I
InChIKey: OBKWHECGNROIQV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.13, ALogP 2.88, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1Br
InChIKey: SCIAXLATXJBLTE-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 295.13, ALogP 3.04, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): Cc1c(OCCCN2CCN(Cc3ccccc3Cl)CC2)ccc2c(O)c3nnnc-3oc12
InChIKey: HFICSTYWKFTKSE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity in guinea pig ileum
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.96, ALogP 3.98, HBA 8, HBD 1, PSA 87.75, QED 0.41
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIKey: RDDUFBHDGJRHTC-DXWUVSIASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 895.02, ALogP 2.23, HBA 10, HBD 8, PSA 286.94, QED 0.08
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: YABWOCJHKKFQIN-PQFXGCPVSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 489.55, ALogP -2.94, HBA 9, HBD 6, PSA 222.22, QED 0.19
Compound (SMILES): CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@@]1(C(=O)O)[C@@H](OC(=O)C[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21
InChIKey: VNKRWFAXEZJXPY-ZUYRXESISA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 572.68, ALogP 0.11, HBA 9, HBD 4, PSA 202.27, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)CC(=O)N[C@@]1(C(=O)OC)[C@@H](OC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)C[C@H]2C(C(N)=O)=CN(C)C[C@H]21
InChIKey: BWRSLXFLEWGGSC-RGPTYRGYSA-N
Target: Isoleucyl-tRNA synthetase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35880
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 885.01, ALogP 2.01, HBA 14, HBD 5, PSA 267.93, QED 0.1
Compound (SMILES): COc1ccccc1-c1cc(O)c2ccc(C)nc2n1
InChIKey: HEFSDKCWCBOPGI-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): O=C(Oc1cccc(O)c1)C1CC1
InChIKey: JMNROFNEVCKYHO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 178.19, ALogP 1.71, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCCCCCCCn1ccnc1
InChIKey: GDARUXYNZFOBMH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.93, ALogP 4.36, HBA 5, HBD 1, PSA 72.68, QED 0.48
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)N2C(=O)C[C@H]2S1
InChIKey: FNNILLVWECWIKZ-GFCCVEGCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.33, ALogP 2.27, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)C1=C(c2ccccc2)S[C@@H]2CC(=O)N12
InChIKey: OWVAIAZQGXAHIO-MRXNPFEDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.4, ALogP 3.4, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)OC)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: PSXYYVPGRFVMCG-KULQGWMCSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.58, ALogP -2.85, HBA 10, HBD 5, PSA 211.22, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)OCc2ccccc2)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: FTPGKWQMGNSPNL-IZNYGRHFSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 579.68, ALogP -1.28, HBA 10, HBD 5, PSA 211.22, QED 0.2
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CC=CC3)cc2)c1
InChIKey: AQHKNARBXVSNNB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 364.41, ALogP 2, HBA 4, HBD 3, PSA 108.51, QED 0.41
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1
InChIKey: SNRIVEIAFDKVBJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 380.45, ALogP 2.61, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCc1ccccn1.O=C(O)C(F)(F)F
InChIKey: UGNOQWBZDXIQFK-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 3.46, HBA 6, HBD 1, PSA 82.91, QED 0.47
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: NLOCDDJRDVHJMJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 366.42, ALogP 2.22, HBA 4, HBD 3, PSA 108.51, QED 0.54
Compound (SMILES): O=C(NC[C@@H]1CCCN1Cc1ccc(F)cc1)c1cc(I)cc2c1OCC2
InChIKey: YLNWTPBWQPADOJ-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant against dopamine receptor D2 in rat
Measurement: Ki = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 480.32, ALogP 3.76, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(O)C2[S+]1[O-]
InChIKey: FXQMCIWYDCGDEQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.59, ALogP 2.82, HBA 8, HBD 1, PSA 106.51, QED 0.41
Compound (SMILES): CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: HTQMVQVXFRQIKW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C=C(OC(=O)C2CC2)C1
InChIKey: URYMCUXVCZBWKR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 208.26, ALogP 2.21, HBA 3, HBD 0, PSA 43.37, QED 0.65
Compound (SMILES): O=C1C=C(OC(=O)C2CC2)CC1
InChIKey: KCMUIMGDWQTXFV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 166.18, ALogP 1.19, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: NEGPXGZLXXYZHW-WWFQIBHQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 854.96, ALogP 1.31, HBA 10, HBD 8, PSA 286.94, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: IPPZQUOLHNTPFB-UFFKREFKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 854.96, ALogP 1.31, HBA 10, HBD 8, PSA 286.94, QED 0.08
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(I)cc(OC)c1OC
InChIKey: BKJGKGPGPACEQW-JTQLQIEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity on D3 receptor is inhibition of binding of [125I]- NCQ 298 to Sf9 cells infected with recombinant baculovirus
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 434.27, ALogP 2.23, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FQZSMTSTFMNWQF-UHFFFAOYSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Antagonist activity at GP6 receptor in human platelet rich plasma assessed as inhibition of CVX-induced platelet aggregation preincubated for 5 mins followed by CVX addition measured after 5 mins by turbidimetric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.9, ALogP 4.59, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: ZLZAQRXUIHKUAH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 534.59, ALogP 3.11, HBA 8, HBD 3, PSA 161, QED 0.23
Compound (SMILES): Cc1ccc(Cn2c(C)c(-c3ccccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)o1.O=C(O)C(F)(F)F
InChIKey: ANVRVVNXADQFPI-FTBISJDPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.48, ALogP 3.77, HBA 6, HBD 1, PSA 83.16, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: TYAWOXBEFVTYBN-ILJJGLTCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 714.77, ALogP -2.07, HBA 10, HBD 9, PSA 297.94, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: NELACTXYCHECFZ-VJDGMENDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 698.77, ALogP -1.04, HBA 9, HBD 8, PSA 277.71, QED 0.08
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c2ccccc2)c1
InChIKey: JQEDQFVSJTUJPM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 579.48, ALogP 4.81, HBA 5, HBD 4, PSA 148.36, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: HDXFGBFIEQUETL-IVWWPFAYSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.55, ALogP -2.94, HBA 9, HBD 6, PSA 222.22, QED 0.19
Compound (SMILES): COc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIKey: OHMIBGFTDCPQGJ-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant against dopamine receptor D2 in rat
Measurement: Ki = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 451.34, ALogP 4, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC(C)C.O=C(O)C(F)(F)F
InChIKey: SKSXWCIYOLKLDT-BDQAORGHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.48, ALogP 3.48, HBA 5, HBD 1, PSA 70.02, QED 0.69
Compound (SMILES): CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: XQLMQZYDYIYOIJ-JTWKAETMSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.52, ALogP -3.33, HBA 9, HBD 6, PSA 222.22, QED 0.2
Compound (SMILES): NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](COc2ccc(F)cc2)O1
InChIKey: YANONWCPCKIWEC-CABCVRRESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase in a human whole blood assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 322.34, ALogP 1.92, HBA 4, HBD 2, PSA 85.02, QED 0.49
Compound (SMILES): C=C(CC(NC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
InChIKey: QCLDSHDOWCMFBV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 451.44, ALogP 0.58, HBA 9, HBD 5, PSA 207.3, QED 0.28
Compound (SMILES): Cc1ccc2[nH]c3c4ccc5ccn(C)c5c4c4c(c3c2c1)C(=O)NC4=O
InChIKey: UVFCCXBRHTYMDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 353.38, ALogP 4.16, HBA 3, HBD 2, PSA 66.89, QED 0.41
Compound (SMILES): O=C(O)c1cc(/C=C\c2ccc(/C=C\c3ccc(O)c(C(=O)O)c3)c(Br)c2)ccc1O
InChIKey: ZVECSLHUCRIBDY-RYIZOSEPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory activity against binding of [125I]IMSB to amyloid beta in brain
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 481.3, ALogP 5.6, HBA 4, HBD 4, PSA 115.06, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccn1.O=C(O)C(F)(F)F
InChIKey: IRFBQTOLPIDLRG-FTBISJDPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.51
Compound (SMILES): CCCCCn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIKey: WEGYJDXIJJORPL-BOXHHOBZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.51, ALogP 4.01, HBA 5, HBD 1, PSA 70.02, QED 0.57
Compound (SMILES): Oc1ccc(-c2ccccc2)cc1
InChIKey: YXVFYQXJAXKLAK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 170.21, ALogP 3.06, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): C[C@H]1CN(CC(Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KSBSLJKYJXTATP-MDGGQCKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity towards mu receptor in presence of [3H]NAL radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 367.49, ALogP 3.94, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RMMXLENWKUUMAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 514.63, ALogP 7.26, HBA 5, HBD 1, PSA 72.94, QED 0.24
Compound (SMILES): O=C1CCCC(OC(=O)C2CC2)=C1Br
InChIKey: MVAYTKSMICMNOT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 259.1, ALogP 2.3, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): CC1=C(C(=O)Oc2ccccc2)[S+]([O-])C2C(O1)OC(COCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
InChIKey: HHQQPNNFXJAJPB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 640.75, ALogP 6.08, HBA 8, HBD 0, PSA 95.51, QED 0.1
Compound (SMILES): CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: BMZQWZIGQOMHQM-ROKCGPLXSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 474.54, ALogP -1.88, HBA 8, HBD 5, PSA 196.2, QED 0.25
Compound (SMILES): Cc1c(OCCCN(C)CCN(C)Cc2ccc(Cl)cc2)ccc2c(O)c3nnnc-3oc12
InChIKey: SNHNESYIAOKIDH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested for H1-antihistamine activity in guinea pig ileum.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.97, ALogP 4.22, HBA 8, HBD 1, PSA 87.75, QED 0.35
Compound (SMILES): CCOC(=O)C1CC(=O)C(C(=O)C2CC2)=C(OC(=O)C2CC2)C1
InChIKey: IRPROLLZEXZNOI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.34, ALogP 1.72, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(Cl)cnc3n2)c1
InChIKey: TUQJHHCDZRJOFM-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 286.72, ALogP 3.66, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C/C(=C/C(=O)OC(C)(C)C)S[C@H]12
InChIKey: HLUWUSUPMJWTQS-IWUMPYGWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) was determined
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.37, ALogP 1.12, HBA 5, HBD 1, PSA 66.84, QED 0.47
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c2ccccc2)c1
InChIKey: DMOGGQFWJPSOIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.57, ALogP 4.18, HBA 5, HBD 4, PSA 148.36, QED 0.2
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: IXBONMLTFOLTCS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 500.58, ALogP 4.04, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): O=C(O)c1cc(/C=C\c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)c(Br)c2)ccc1O
InChIKey: ZVECSLHUCRIBDY-AFCKVHGPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory activity against binding of [125I]IMSB to amyloid beta in brain
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 481.3, ALogP 5.6, HBA 4, HBD 4, PSA 115.06, QED 0.34
Compound (SMILES): N=C(N)c1cccc(OCCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XENSYFUMBBUYNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.51, ALogP 2.69, HBA 5, HBD 4, PSA 148.36, QED 0.32
Compound (SMILES): N=C(N)c1ccc(O)c(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: JUEBXTMZTWBXDU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 382.42, ALogP 1.93, HBA 5, HBD 4, PSA 128.74, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O
InChIKey: FHHJIELOJQJHCG-JNRWAQIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Concentration producing half-maximal inhibition of specific binding of. [125I]Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral cortex
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 869.06, ALogP -1.85, HBA 11, HBD 10, PSA 329.89, QED 0.05
Compound (SMILES): CCC(=O)c1ccc(O)cc1
InChIKey: RARSHUDCJQSEFJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 150.18, ALogP 1.98, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): Oc1ccc(-c2ccc(O)cc2)cc1
InChIKey: VCCBEIPGXKNHFW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 186.21, ALogP 2.76, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCCNC1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CC(=O)O)C(=O)O
InChIKey: YVLDTYUUWRZCNV-BYPYZUCNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Concentration required for 50%inhibition of Ac-Asp-[3,4-3H]-Glu-OH hydrolysis against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.18, ALogP -1.1, HBA 4, HBD 4, PSA 141, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YOMSYVFQYBPECD-TYTHOBKFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 967.14, ALogP 2.39, HBA 9, HBD 12, PSA 326.89, QED 0.02
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIKey: CJMZPDURVPAUCH-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 613.85, ALogP 6.2, HBA 7, HBD 2, PSA 96.97, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2[S+]1[O-]
InChIKey: AIYPPEFHXOWYPZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 592.71, ALogP 5.04, HBA 8, HBD 0, PSA 95.51, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(c2ccccc2)CC1
InChIKey: MCXLHWGFQPBEPP-UIOOFZCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 590.86, ALogP 4.88, HBA 7, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): Cc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIKey: OLTULMYTNNSGHW-JIDHJSLPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.52, ALogP 4.18, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIKey: RGHLTAUBTOFGLW-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.52, ALogP 3.88, HBA 6, HBD 1, PSA 79.25, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2S/C(=C\C(=O)OC(C)(C)C)S[C@H]12
InChIKey: DLENFYKPEDPEMB-AHKMNTGRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) was determined
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 303.41, ALogP 1.73, HBA 6, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): C[C@@H](OC(=O)Cc1ccccc1)[C@H]1C(=O)N2S/C(=C/C(=O)OC(C)(C)C)S[C@H]12
InChIKey: JNSCESNWTXEGCI-BPHLZKHDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) was determined
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.54, ALogP 3.52, HBA 7, HBD 0, PSA 72.91, QED 0.31
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: HYAGQWNRZOZWBC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2cccc(C)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: PQYIYDHVCJUEIF-QBNRJVCRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 818.92, ALogP 0.46, HBA 10, HBD 8, PSA 286.94, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: JTGSZWWJXNEBBL-RBGWPSQMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 818.92, ALogP 0.46, HBA 10, HBD 8, PSA 286.94, QED 0.07
Compound (SMILES): Cc1cc(C)c2c(O)cc(-c3ccc(Cl)cc3)nc2n1
InChIKey: HGJHIFICDQOWJV-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 284.75, ALogP 4.27, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(Br)cnc3n2)c1
InChIKey: KCTSLLNFDQITJQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.17, ALogP 3.77, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): O=C(O)c1cc(O)c2cccc(O)c2n1
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 205.17, ALogP 1.34, HBA 4, HBD 3, PSA 90.65, QED 0.65
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5c(CCCN[C@H]6CC[C@H](O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIKey: SDUWPCYMTHMQAZ-WGSAOQKQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.6, ALogP 4.68, HBA 5, HBD 4, PSA 99.15, QED 0.21
Compound (SMILES): COCCn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIKey: IERFTYAGGJAWOV-FYZYNONXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 397.45, ALogP 2.47, HBA 6, HBD 1, PSA 79.25, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC1CC1.O=C(O)C(F)(F)F
InChIKey: XFYSLEUIRGTSQL-BDQAORGHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.46, ALogP 3.23, HBA 5, HBD 1, PSA 70.02, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: KTXGTJRUYOGULA-FFDWOFMBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 779, ALogP 4.71, HBA 7, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): C[C@@H](O)C(NC(=O)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O
InChIKey: YIKRBZCRZHLQFU-SLMHYLFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for inhibition against [3H]-SP (substance P) (1 nM) binding to NK1 receptor in guinea pig lung membranes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 626.71, ALogP 1.39, HBA 6, HBD 6, PSA 186.72, QED 0.12
Compound (SMILES): C[C@@H](O)C(NC(=O)CC(NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(N)=O
InChIKey: ZZDPTYWFNBSNQF-SLMHYLFYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for inhibition against [3H]-SP (substance P) (1 nM) binding to NK1 receptor in guinea pig lung membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 626.71, ALogP 1.39, HBA 6, HBD 6, PSA 186.72, QED 0.12
Compound (SMILES): Cc1ccc(N)c(C(=O)NCC(C)Cn2ccnc2)c1
InChIKey: YMBVOHQNIZUOOF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.35, ALogP 1.84, HBA 4, HBD 2, PSA 72.94, QED 0.82
Compound (SMILES): CCCCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: WCMFUUAZHBTPNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 297.49, ALogP 3.93, HBA 5, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): O=c1c2ccccc2nnn1CCCn1ccnc1
InChIKey: IIQWKMWSBWBVNV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 255.28, ALogP 1.08, HBA 6, HBD 0, PSA 65.6, QED 0.7
Compound (SMILES): CC(CCn1c(=O)[nH]c2ccccc2c1=O)n1ccnc1
InChIKey: DJUMCOUVTHCYNW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.32, ALogP 1.54, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
InChIKey: NFDFQCUYFHCNBW-SCGPFSFSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.34, ALogP 4.6, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2S/C(=C/C(=O)OC(C)(C)C)S[C@H]12
InChIKey: DLENFYKPEDPEMB-UMUWWQNVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) was determined
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.41, ALogP 1.73, HBA 6, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CC1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-PSWPWZSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity towards mu receptor in presence of [3H]NAL radioligand
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1
InChIKey: VQHITFFJBFOMBG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.39, ALogP 3.07, HBA 4, HBD 1, PSA 30.87, QED 0.81