lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C2CCc3cc(Cl)ccc3N2CC1
InChIKey: BRTGJFMJRRWDTL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 233.7, ALogP 2.95, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCCOc1ccccc1
InChIKey: CPOXGDKAMUYYMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.53, ALogP 4.2, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCO
InChIKey: BYXCQNJHVKWSGB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.41, ALogP 1.73, HBA 6, HBD 3, PSA 107.28, QED 0.72
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: HOSWQVAUWWIQFR-YJKSHLCKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 672.78, ALogP 5.98, HBA 7, HBD 5, PSA 149.88, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: LUPHHMLWZFHILP-SSNHPIBPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 654.76, ALogP 5.03, HBA 8, HBD 5, PSA 159.11, QED 0.13
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1N
InChIKey: YRQPFXUCXVGNQQ-HIFLKKFUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity using [125I]ABA against human Adenosine A1 receptor
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 307.31, ALogP -1.8, HBA 9, HBD 4, PSA 140.21, QED 0.52
Compound (SMILES): c1ccc(C(CCNC2=NCCCN2)c2ccccc2)cc1
InChIKey: DTXAIDHENVJXID-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 3.15, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: NBJQHPFIQOMXMR-XNTDXEJSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.38, ALogP 4.7, HBA 3, HBD 3, PSA 100.62, QED 0.44
Compound (SMILES): CCCC(CN/C1=N/CCCCCCCCCCC1)(c1ccccc1)c1ccccc1
InChIKey: GPBIVGMZDLYCDG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.67, ALogP 7.68, HBA 2, HBD 1, PSA 24.39, QED 0.51
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccccc1I)C(=O)O
InChIKey: OLHWQVPJGARNPZ-RVDMUPIBSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.28, ALogP 4.28, HBA 3, HBD 3, PSA 100.62, QED 0.31
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: PKUZHLZHLVHAIO-QYUDBREXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity using [125I]ABA against human Adenosine A1 receptor
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 528.96, ALogP 1.3, HBA 12, HBD 4, PSA 175.47, QED 0.26
Compound (SMILES): FC(F)(F)c1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: DPMBHMXOOOYZNH-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 2554 nM (pChEMBL 5.590000152587891)
Descriptors: MW 397.48, ALogP 6.68, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2ccc(O)c(OC)c2)cc(OC)c1
InChIKey: QEHTYBCDRGQJGN-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition by HPLC analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1
InChIKey: UQRBFXIUUDJHSN-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition by HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 272.3, ALogP 3.29, HBA 4, HBD 2, PSA 58.92, QED 0.66
Compound (SMILES): Nc1ccc(/C=C(\CP(=O)(O)C(N)CC2CCCCC2)C(=O)O)cc1
InChIKey: HLFIMQPMHNUTJR-XNTDXEJSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.4, ALogP 3.26, HBA 4, HBD 4, PSA 126.64, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccc(I)cc1
InChIKey: BWWJUWJMTJBQPN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 667.37, ALogP 5.89, HBA 7, HBD 4, PSA 185.17, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIKey: UITDURQSKACGOI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 541.47, ALogP 5.29, HBA 7, HBD 4, PSA 185.17, QED 0.16
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccncc1
InChIKey: GBZJUXXQDANXHV-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 685.96, ALogP 4.4, HBA 9, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: FYDPHJLAPZGAEJ-WBUPHKQUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 639.86, ALogP 4.06, HBA 8, HBD 4, PSA 146.88, QED 0.23
Compound (SMILES): CSCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: PMSOAMPMDRCKQW-PTMYVKAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 699.98, ALogP 4.79, HBA 9, HBD 4, PSA 146.88, QED 0.17
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(SC)cc2)s1
InChIKey: DKEAXYAQHUXDHX-RVDMUPIBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 411.59, ALogP 5.18, HBA 5, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: GSJBILDUFGGDEH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 322.41, ALogP 3.87, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: XGOULJOKRIZKRT-UWDVWBIHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 608.74, ALogP 3.95, HBA 7, HBD 3, PSA 143.14, QED 0.31
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCOCc1ccccc1
InChIKey: WYDKBAJLSXXPOM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.53, ALogP 3.95, HBA 6, HBD 2, PSA 96.28, QED 0.49
Compound (SMILES): CCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC
InChIKey: SQJSOPAMKIMPBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): C[C@@H]1C[C@H]2CC(=O)C=CN2c2ccc(Cl)cc21
InChIKey: YCLJIQZCIRKRBL-KOLCDFICSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human Steroid 5-alpha-reductase type I
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 247.72, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cscn1)OCc1ccccn1
InChIKey: HSWCSZNROAIHDJ-RQBSCEBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 679.8, ALogP 5.92, HBA 9, HBD 4, PSA 151.77, QED 0.11
Compound (SMILES): c1cc(OCCN2CCOCC2)cc(-c2cnc3c(-c4ccsc4)cnn3c2)c1
InChIKey: RIWXRSABMFAFHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.51, ALogP 3.84, HBA 7, HBD 0, PSA 51.89, QED 0.49
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccccc1I)C(=O)O
InChIKey: OLHWQVPJGARNPZ-PTNGSMBKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.28, ALogP 4.28, HBA 3, HBD 3, PSA 100.62, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)OCc1ccccn1
InChIKey: KKZRCEXYVFUNES-AENKNVQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 658.76, ALogP 5.67, HBA 7, HBD 5, PSA 149.88, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: SKXIDYZBFCDEPH-LENAEUCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 638.77, ALogP 6.06, HBA 7, HBD 4, PSA 138.88, QED 0.14
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTQYWAFBAOISIM-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity using [125I]ABA against human Adenosine A1 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 308.3, ALogP -1.77, HBA 9, HBD 4, PSA 134.42, QED 0.52
Compound (SMILES): CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O
InChIKey: ZAGAUUVCYGSPBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in HeLa transfected cell type using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.47, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C/CN(C)C
InChIKey: AAFLHUGZAQQWED-SNAWJCMRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in HeLa transfected cell type using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 4.58, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): C1=C(c2ccccc2)CCC(CN2CC=C(c3ccccc3)CC2)C1
InChIKey: VFSHTRBJQOOJNL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C1=C(c2ccccc2)CCN(C2CCC=C(c3ccccc3)C2)C1
InChIKey: KYNACDPIFPBEAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine D2 receptor in rat striatum.
Measurement: IC50 = 9207 nM (pChEMBL 5.039999961853027)
Descriptors: MW 315.46, ALogP 5.41, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: MCUDYWOOVOYIFL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 370.45, ALogP 4.46, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIKey: VQSWHITYDQDEMN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.49, ALogP 5.89, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: MFUVWXKOECUXRI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 322.41, ALogP 4.02, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): N=C(N)c1cccc(/C=C2\CCCC/C(=C\c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-JYFOCSDGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against Human Coagulation factor X
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): NCCCCCN
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 102.18, ALogP 0.07, HBA 2, HBD 2, PSA 52.04, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)O)c1
InChIKey: BXQIAYMIOWYCGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 324.16, ALogP 4.25, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc(OC)cc1
InChIKey: BBRGBKXEWNNLOC-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.56, ALogP 3.88, HBA 5, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(OC)cc2)s1
InChIKey: VWOMMCGIMIJHDR-RVDMUPIBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.52, ALogP 4.46, HBA 5, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): Cc1cc[nH]c1CCNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: DRAAPBYFAPMGEL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.41, ALogP 3.98, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cc(C)c(Br)s1
InChIKey: ZTIUSUMCSZNDJL-UXBLZVDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.32, ALogP 3.86, HBA 4, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(C)ccc3N2CCC1=O
InChIKey: SNEPAAKJPPNOQM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 227.31, ALogP 2.99, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3N)cc2)c2ccccc21
InChIKey: SVGQMUSTEVQPIA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.54, ALogP 4.56, HBA 4, HBD 2, PSA 78.67, QED 0.6
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: VOYMOBPSYVKQGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human GST-fused KDR kinase expressed in insect Sf21 cells using poly-Glu/Tyr (4:1) peptide as substrate by ECMA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.54, ALogP 4.99, HBA 6, HBD 0, PSA 42.66, QED 0.45
Compound (SMILES): O=C(NC1CC2CCC1C2)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: YBHIPMCZDYPQFB-REUCNBIDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.47, ALogP 3.22, HBA 3, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CQSHLVXKYIDMBX-QPXQOZNCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity using [125I]ABA against human Adenosine A1 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 529.94, ALogP 1.33, HBA 12, HBD 4, PSA 169.68, QED 0.26
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)CC2CCCCC2)C(=O)N1C
InChIKey: JLQLEAFPUREBCN-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.56, ALogP 2.56, HBA 4, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: NAQUAVBNIYTIIS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.35, ALogP 4.04, HBA 6, HBD 3, PSA 156.07, QED 0.38
Compound (SMILES): CSCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIKey: OMQKMJJDKHVGCK-LFCSJMILSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 685.96, ALogP 4.4, HBA 9, HBD 4, PSA 146.88, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(N)cc2)cc(OC)c1
InChIKey: LGVZJSLFOMGJOS-ONEGZZNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 255.32, ALogP 3.46, HBA 3, HBD 1, PSA 44.48, QED 0.67
Compound (SMILES): Cc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: MFXZCSFIVCAYBX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.53, ALogP 5.65, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): O=C1C=CN2c3ccc(Cl)cc3CC[C@H]2C1
InChIKey: MIDWATCAIIMLGJ-NSHDSACASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human Steroid 5-alpha-reductase type I
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 233.7, ALogP 2.95, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CC1=C2CCc3cc(C#Cc4ccccc4)ccc3N2CCC1=O
InChIKey: UCJOFTDYXWOYHL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 313.4, ALogP 4.09, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5cccc6ccccc56)c4)o3)cc21
InChIKey: WVTQUHDSRGNHAX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 497.56, ALogP 6.53, HBA 6, HBD 2, PSA 95.88, QED 0.27
Compound (SMILES): CC(=O)OCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc3c(C#N)cn(C)c3c2)o1
InChIKey: JJQNOQLSSLROJL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.46, ALogP 3.97, HBA 8, HBD 1, PSA 113.39, QED 0.45
Compound (SMILES): CC[C@H](CC#N)OC(=O)NCc1cccc(NC(=O)Nc2ccc(C#N)c(OC)c2)c1
InChIKey: GIXCDHPRXDBJBN-LJQANCHMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.46, ALogP 4.13, HBA 6, HBD 3, PSA 136.27, QED 0.59
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2)s1
InChIKey: KMHHAGQMYNMKGL-RVDMUPIBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 365.5, ALogP 4.45, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)c1
InChIKey: GPOYOJSIKVCUJH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 370.45, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)c1
InChIKey: YCTXGSMQPJYSCO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.45, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCCn2ncc(Cl)c(N3CCN(CC4COc5ccccc5O4)CC3)c2=O)CC1
InChIKey: VTRIENNYHGTPOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 651.25, ALogP 4.64, HBA 10, HBD 0, PSA 75.54, QED 0.25
Compound (SMILES): N=C(N)c1cccc(/C=C2/CCCC/C(=C/c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-WHYMJUELSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against Human Coagulation factor X
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): COCc1cncc(C#Cc2ccccn2)c1
InChIKey: RGAAAHVBPQZNJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro functional potency using an automated assay employing LtK-cells stably expressing human recombinant mGlu5 receptor by measuring changes in cytosolic [Ca2+] concentration
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 224.26, ALogP 2.02, HBA 3, HBD 0, PSA 35.01, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(n1)NC(=O)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: GCAJJRHKTBPIPQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 396.45, ALogP 4.2, HBA 6, HBD 1, PSA 85.06, QED 0.55
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccncc2)C(=O)N1C
InChIKey: CTUUYPAQWONEAT-OOJLDXBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 1.22, HBA 5, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): O=C1NC(=O)[C@]2(C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1
InChIKey: QAHZIGHCEBUNGT-QMGFNSACSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against rabbit Muscle glycogen phosphorylase b
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 246.22, ALogP -3.34, HBA 6, HBD 6, PSA 139.12, QED 0.27
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-YPHZTSLFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: VNUIPDGLBJFCJN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 407.38, ALogP 4.14, HBA 5, HBD 3, PSA 122.16, QED 0.54
Compound (SMILES): Cc1cc(C)cc(/C(F)=C2\CCC(NC(=O)c3ccnc4ccccc34)CC2Cc2ccccc2)c1
InChIKey: WSCXFZWPQPJUAS-QVTSOHHYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the binding affinity against neurokinin NK1 receptor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.61, ALogP 7.37, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NC(=O)c3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIKey: ZVMIYSOFMRKXOK-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the binding affinity against neurokinin NK1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.61, ALogP 5.5, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Nc2[nH]nc3c2CCCC3)cc1
InChIKey: ZNKFKTUCCIQJGQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 281.28, ALogP 4.05, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1C#CCN(C)C
InChIKey: HGLUOJRKGJMSNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in HeLa transfected cell type using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 3.92, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): C[C@H]1Cc2cc(Cl)ccc2N2CCC(=O)C=C12
InChIKey: DIDYGJJHMJNMJM-VIFPVBQESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human Steroid 5-alpha-reductase type I
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 247.72, ALogP 3.2, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC1=C2CCc3cc(/C=C\c4ccccc4)ccc3N2CCC1=O
InChIKey: QAVWUNVDFXKYFK-FPLPWBNLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.42, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC1=C2CCc3cc(OCc4cc(C(F)(F)F)ccc4C(F)(F)F)ccc3N2CCC1=O
InChIKey: PUUJLIUTVQQMAT-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.4, ALogP 6.3, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCC(c1ccccc1)c1ccccc1
InChIKey: APNOXCGIEGKCFC-QHCPKHFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.63, ALogP 5.46, HBA 4, HBD 0, PSA 54.45, QED 0.47
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc2ccccc2c1
InChIKey: IYEVTGJQGNXNBS-NRFANRHFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.59, ALogP 5.03, HBA 4, HBD 0, PSA 54.45, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(CC4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1
InChIKey: RUJVTASFSBRIDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 651.25, ALogP 4.64, HBA 10, HBD 0, PSA 75.54, QED 0.25
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCCn2ncc(Cl)c(N3CCN(C(=O)c4ccco4)CC3)c2=O)CC1
InChIKey: MSDXLUVYTXYXQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 611.19, ALogP 4.62, HBA 9, HBD 0, PSA 87.29, QED 0.26
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3ccccc32)cc1
InChIKey: QDPVGLNUJIYJDL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.48, ALogP 4.72, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NRLIDXFFUGLBKY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP 4.44, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3ncccc3N(C)C(=O)C2)cc1
InChIKey: CTFONDHVURYPER-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.43, ALogP 3.61, HBA 6, HBD 0, PSA 76.27, QED 0.53
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccccn1
InChIKey: GLGHTVSPWJNXLJ-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 655.86, ALogP 3.3, HBA 9, HBD 4, PSA 156.11, QED 0.23
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ncccn1
InChIKey: LWOMUKMVKQHDJB-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 686.95, ALogP 3.79, HBA 10, HBD 4, PSA 159.77, QED 0.15
Compound (SMILES): Cc1ccccc1C(=O)N(C)c1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: OOPNPCJITFJIQZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.58, ALogP 5.31, HBA 3, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccnc2)C(=O)N1C
InChIKey: RNXGWGGLGUFLER-OOJLDXBWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 437.5, ALogP 1.22, HBA 5, HBD 2, PSA 111.71, QED 0.71
Compound (SMILES): CN(C)CCCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1
InChIKey: AMQUNUQXLQUCGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.5, ALogP 4.46, HBA 6, HBD 0, PSA 42.66, QED 0.45
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc3ccccc23)C(=O)N1C
InChIKey: DFYSYZDWRCSWKY-CPFIQGLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.57, ALogP 2.98, HBA 4, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1cc(C)cc(/C(F)=C2\CC[C@H](NC(=O)c3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIKey: WSCXFZWPQPJUAS-OXSIBKPCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the binding affinity against neurokinin NK1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.61, ALogP 7.37, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cccnc3N(C)C(=O)C2)cc1
InChIKey: MVDLMYYZHBWHPR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 382.43, ALogP 3.61, HBA 6, HBD 0, PSA 76.27, QED 0.53
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cccnc3NC(=O)C2)cc1
InChIKey: SEZZDCVZNXXFKS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.4, ALogP 3.59, HBA 6, HBD 1, PSA 85.06, QED 0.59
Compound (SMILES): CC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
InChIKey: LZAICYPRHBGZTR-XREYCITQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 764.99, ALogP 4.44, HBA 11, HBD 4, PSA 154.59, QED 0.17
Compound (SMILES): O=C1CCCc2n[nH]c(Nc3ccc(C(F)(F)F)cc3)c21
InChIKey: YCHOZJNQCWSVBZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 295.26, ALogP 3.69, HBA 3, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C(F)(F)F)cc2)c1CO
InChIKey: ZANQTJNSVDTXBE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 271.24, ALogP 2.97, HBA 3, HBD 3, PSA 60.94, QED 0.8
Compound (SMILES): Cc1cc(C)cc(/C(F)=C2/CCC(NC(=O)c3ccnc4ccccc34)CC2Cc2ccccc2)c1
InChIKey: WSCXFZWPQPJUAS-TVKQRKNISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the binding affinity against neurokinin NK1 receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 478.61, ALogP 7.37, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): c1cncc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c1
InChIKey: CXMKJARIDJFGGI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Oc2cncc(Cl)n2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: HIVSPICGTFAUAA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 438.65, ALogP 5.18, HBA 5, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(O[C@H]3CN[C@H](C(=O)O)C3)c2F)c1
InChIKey: VNQPTQBZRMCGSE-SJORKVTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 568.54, ALogP 2.82, HBA 10, HBD 5, PSA 175.61, QED 0.19
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(CC4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1
InChIKey: URBMBIPANSKQOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 665.28, ALogP 5.03, HBA 10, HBD 0, PSA 75.54, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Oc2ncccc2[N+](=O)[O-])cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: GHBRFQMJOTYFCM-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 448.22, ALogP 5.04, HBA 6, HBD 2, PSA 131.66, QED 0.4
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(Cl)s2)s1
InChIKey: ULKBAZWILNDSNA-DHZHZOJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.97, ALogP 5.17, HBA 5, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(OC)s1
InChIKey: CPVVACBPWSHEPT-JXMROGBWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 2.8, HBA 5, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC(N3CCCCC3)c3ccccc32)cc1)c1ccccc1Cl
InChIKey: PMSNZJVELGXKFG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 488.03, ALogP 6.56, HBA 3, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc21
InChIKey: WWQJVZUSVPQNDX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.52, ALogP 4.98, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): c1csc(CNc2nc(-n3ccnc3)nc3ccccc23)c1
InChIKey: IXMQIRBJVPANTD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 307.38, ALogP 3.49, HBA 6, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1=O
InChIKey: LORGUYKWJMFEHR-GKQHHHCTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 622.76, ALogP 4.39, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3N2CCC1=O
InChIKey: OGCZNWZGLDLKML-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.4, ALogP 5.28, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)c(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: AJYMAGBHSPVRBG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.38, ALogP 4.34, HBA 6, HBD 3, PSA 156.07, QED 0.36
Compound (SMILES): c1ccc2c(c1)CNCCS2
InChIKey: SUBDEKBXSIKCSA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 165.26, ALogP 1.88, HBA 2, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Cc1n[nH]c(Nc2ccc([N+](=O)[O-])cc2)c1C#N
InChIKey: UPIFQTVILSKJJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.23, ALogP 2.24, HBA 5, HBD 2, PSA 107.64, QED 0.63
Compound (SMILES): Cc1n[nH]c(N(C)c2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: XBJJNDZDWLSSPZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.25, ALogP 3.38, HBA 3, HBD 1, PSA 55.71, QED 0.92
Compound (SMILES): Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1
InChIKey: IQGDLBDLSLTHNQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.34, ALogP 3.02, HBA 5, HBD 2, PSA 87.05, QED 0.77