lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UGSOOPFHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: QUVZKDZYEOYGKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 550.76, ALogP 5.98, HBA 6, HBD 1, PSA 96.92, QED 0.08
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: RADBGCOAJQAKKE-VQIMIIECSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: USUMXADKOISKIL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.71, ALogP 5.2, HBA 6, HBD 1, PSA 96.92, QED 0.1
Compound (SMILES): N#Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: PBIRCNBIZATFIL-VQIMIIECSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: TVRQFUFQUOUOJG-RDTXWAMCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-VMHWWVBCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity for human receptor subtype hSSTR3.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-SRWPCTQNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity for human receptor subtype hSSTR3.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): NC(=O)/N=N/C(N)=O
InChIKey: XOZUGNYVDXMRKW-AATRIKPKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 116.08, ALogP -0.4, HBA 2, HBD 2, PSA 110.9, QED 0.42
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1
InChIKey: ZKHUZIGQNHJVGZ-WEVVVXLNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against Dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.01, ALogP 7.68, HBA 5, HBD 0, PSA 52.83, QED 0.23
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIKey: OTXSDJOFSVUWCT-FZCXESBVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity for human receptor subtype hSSTR3.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 572.75, ALogP 6.16, HBA 6, HBD 2, PSA 87.96, QED 0.15
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: GIGWICZCQGBJDH-CRAIPNDOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.46, ALogP 1.28, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: WNWCSJWUFYSYRF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in NIH 3T3 cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.49, ALogP 5.57, HBA 4, HBD 0, PSA 50.84, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): N#Cc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: ZPGDUPIWHDBXOW-QFBILLFUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: HTWOMTYWAUKKSB-CRAIPNDOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: DLEQDRFQHDSZFK-CRAIPNDOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: NNGCXJPRHBHODU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone from cloned human dopamine D4 receptor stably expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HNCAIEASLRMRKM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity to cloned rat Dopamine receptor D3 measured by displacement of the radioligand [3H]sulpiride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): COc1cc2c(Sc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: GMNFTSXERCOCMB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit renal vascular smooth muscle cells expressing the endothelin A receptor.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 553.59, ALogP 5.31, HBA 10, HBD 1, PSA 106.84, QED 0.28
Compound (SMILES): COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1
InChIKey: HFUGBKCICWUZIJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.52, ALogP 4.55, HBA 6, HBD 2, PSA 71.99, QED 0.4
Compound (SMILES): N#Cc1ccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)cc1
InChIKey: CLPSJCJXXQNCHD-QFBILLFUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): O[C@@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-FQEVSTJZSA-N
Target: Glutamate (NMDA) receptor subunit zeta 1 (SINGLE PROTEIN), Sus scrofa
UniProt: O19067
Assay: Compound was tested for inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor lacking NR2B subunit in low affinity fraction of porcine brain membranes
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: HRFNCDYTGOTSMJ-QFBILLFUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)cc1
InChIKey: AKGNGCYABOLSMF-QFBILLFUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)=C2
InChIKey: JIIRENXDZVBJNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 504.62, ALogP 5.73, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): COc1ccccc1COc1ccc(S(=O)(=O)N2CC[C@H](O)C[C@@H]2C(=O)NO)cc1
InChIKey: QXWGXKRGYXQPPV-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.49, ALogP 1.29, HBA 7, HBD 3, PSA 125.4, QED 0.44
Compound (SMILES): COc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: HESLKHVXAOLKPX-HNAYVOBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 436.49, ALogP 1.29, HBA 7, HBD 3, PSA 125.4, QED 0.44
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: OMMIMDGHTTXEFT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 365.94, ALogP 5.2, HBA 5, HBD 2, PSA 62.76, QED 0.38
Compound (SMILES): COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O.[Cl-]
InChIKey: VVEPUJCLNRDIEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as decrease in incorporation of [3H]TTP into polyA template
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 350.39, ALogP 3.7, HBA 4, HBD 1, PSA 51.8, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: ONJMNFUCIIFBMG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 375.5, ALogP 4.27, HBA 7, HBD 2, PSA 81.22, QED 0.4
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CC[C@H](O)C[C@@H]2C(=O)NO)cc1
InChIKey: KZFRIHIZMZYZCN-QFBILLFUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): CO[C@@H]1O[C@H](COCCCCCN)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: AFZZYNSWDWCNIN-IZDBAANZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity for human receptor subtype hSSTR3.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 549.71, ALogP 5.26, HBA 7, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatal preparations using [3H]SCH-23390
Measurement: Ki = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3CCN(Cc5ccccc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: GQMFUALQPLOONU-QIXIFPRPSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 572.66, ALogP 4.37, HBA 9, HBD 2, PSA 98.72, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@H]2O
InChIKey: WOFBLHFZYVLHCQ-SETSBSEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.64, ALogP 4.99, HBA 5, HBD 1, PSA 45.17, QED 0.43
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O[C@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-HXUWFJFHSA-N
Target: Glutamate (NMDA) receptor subunit zeta 1 (SINGLE PROTEIN), Sus scrofa
UniProt: O19067
Assay: Compound was tested for inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor lacking NR2B subunit in low affinity fraction of porcine brain membranes
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: JJWJSIAJLBEMEN-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.69, ALogP 3.65, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIKey: ZTRSGBHHPFPTEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.29, ALogP 3.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1cc([S+](C)[O-])ccc1-c1nc2cccnc2[nH]1
InChIKey: XMFCOYRWYYXZMY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.34, ALogP 2.37, HBA 4, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: MQDDTALXSBQTQP-DTXPUJKBSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Binding affinity against human gastricsin
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 754.9, ALogP 0.93, HBA 9, HBD 4, PSA 175.48, QED 0.12
Compound (SMILES): CC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT2-expressing HEK293 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ZSDSQXJSNMTJDA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.28, ALogP 4.15, HBA 5, HBD 0, PSA 89.52, QED 0.55
Compound (SMILES): CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIKey: HERBEZMVPIUPHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CC
InChIKey: MBUIHYBKDMAGEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 236.27, ALogP 0.33, HBA 6, HBD 0, PSA 61.82, QED 0.77
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: MCPROACZLSAAPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: APGQPPIXNOCMOK-SVBPBHIXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: The apparent binding affinity against cathepsin B.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 582.7, ALogP 3.47, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: QAOAOVKBIIKRNL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CCCCN1CCOCC1
InChIKey: VHRIFFSWPSMYNR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.96, ALogP 4.34, HBA 7, HBD 2, PSA 92.27, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
InChIKey: IWKXBHQELWQLHF-CAPFRKAQSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.42, ALogP 2.43, HBA 7, HBD 2, PSA 110.57, QED 0.42
Compound (SMILES): O[C@@H](COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human D3 receptor transfected in CHO-K1 cells using [3H]- spiperone as radioligand.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): OC(COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human D3 receptor transfected in CHO-K1 cells using [3H]- spiperone as radioligand.
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1
InChIKey: DWKWPKBAUKFSKF-HWKANZROSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.95, ALogP 4.42, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIKey: KXLRVRIKQJRVCZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.75, ALogP 3.69, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: DFHAXXVZCFXGOQ-UHFFFAOYSA-K
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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 126, ALogP -0.16, HBA 2, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): O=C(O)CSC(CCCc1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: QEJSGEVFYKLAOJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in indomethacin stimulated rat PMNL cells assessed as reduction in 5-LO product level incubated for 3 mins by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.04, ALogP 7.35, HBA 4, HBD 1, PSA 59.42, QED 0.24
Compound (SMILES): Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: HDMHBHNRWDNNCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.36, ALogP 0.96, HBA 6, HBD 2, PSA 84.32, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: AWQLTDUXGVCRBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor in A431 cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 304.35, ALogP 3.81, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: DTKYOILJQJQIHX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.78, ALogP 3.69, HBA 6, HBD 2, PSA 89.03, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
InChIKey: YOOVTUPUBVHMPG-LODYRLCVSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.27, ALogP -2.21, HBA 9, HBD 5, PSA 132.36, QED 0.42
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3nc4cc(F)ccc4s3)c2)cc1
InChIKey: DXTYGLAQRALLEG-LFYBBSHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against Dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 7.23, HBA 6, HBD 0, PSA 52.83, QED 0.25
Compound (SMILES): CC(C)CCNC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](N)CC(C)C)Cc1ccccc1)C(C)C
InChIKey: QZUXJQWIIVGFJI-FIXSFTCYSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 445.65, ALogP 3.48, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FVGJPHFQQMQGFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 614.75, ALogP 4.29, HBA 8, HBD 4, PSA 178.52, QED 0.2
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: QYSRKEKGXZIJBG-MAUKXSAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Average Binding Constant for FRK; NA=Not Active at 10 uM
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: UIAARIUTYORWEV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 342.76, ALogP 4.29, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): C=CC(=O)N(C)c1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: FHHOEGKZVIYWLM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 500.96, ALogP 3.81, HBA 8, HBD 1, PSA 92.71, QED 0.35
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)O
InChIKey: GVGYEFKIHJTNQZ-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-dopamine uptake at dopamine transporter.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 289.33, ALogP 1.78, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cc1
InChIKey: GQZNHBAQKXQYIV-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 571.71, ALogP 6.51, HBA 7, HBD 1, PSA 67.41, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: RSAVYUKMYLHWGE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 512.41, ALogP 4.36, HBA 7, HBD 2, PSA 88.61, QED 0.33
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: WZJFKVHMXBGZBQ-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit testis recombinant ACE C domain
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.48, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of [3H]- WB-4101
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: CIPQGGYPCPIDBB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.38, ALogP 0.99, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): Nc1ncc(Cc2cccc(CO)c2)c(N)n1
InChIKey: LFEJRVMXZUZEDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 230.27, ALogP 0.72, HBA 5, HBD 3, PSA 98.05, QED 0.72
Compound (SMILES): CCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RNZGHILIUCETNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 328.46, ALogP 3.97, HBA 5, HBD 2, PSA 87.05, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-LJQANCHMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.48, ALogP 1.61, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIKey: NPAGDVCDWIYMMC-IZPLOLCNSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 274.4, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1
InChIKey: DHMLNZRDVQLQBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding of [125I]MPPI ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 542.42, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): NCC(O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor agonist activity by stimulation of contraction rate of isolated guinea pig atrial preparations
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: ZWQLWJWDJCCGFN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1
InChIKey: HQXBYBOVCDPXCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: SBQHXMHGXWOGFR-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.64, ALogP 6.49, HBA 4, HBD 1, PSA 39.72, QED 0.25
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIKey: FLVRDMUHUXVRET-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonistic activity for suppression of membrane current response elicited by fixed concentration of glycine and glutamate in Xenopus oocyte expressing N-methyl-D-aspartate glutamate receptor 1/2B
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.8, ALogP 5.35, HBA 3, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: UCKHICKHGAOGAP-UONOGXRCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.23, ALogP 4.13, HBA 3, HBD 4, PSA 90.46, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: QJXVROLCYARZCT-ULNSLHSMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against Human cathepsin S
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 622.76, ALogP 4.34, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1
InChIKey: YJZYDPRMWYWYCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.52, ALogP 3.7, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 uM
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: QJXVROLCYARZCT-KEKPXRHTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against Human cathepsin S
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 622.76, ALogP 4.34, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: VBPPNJCVXGAZDD-PMACEKPBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against Human cathepsin S
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 526.62, ALogP 2.51, HBA 7, HBD 2, PSA 138.68, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIKey: XGOULJOKRIZKRT-OEBVTXOESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Human cathepsin B
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 608.74, ALogP 3.95, HBA 7, HBD 3, PSA 143.14, QED 0.31
Compound (SMILES): O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.09, ALogP 1.93, HBA 3, HBD 1, PSA 44.7, QED 0.77
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: FNDAEXWGUUPCOX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.98, ALogP 3.7, HBA 8, HBD 2, PSA 95.51, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: AHRFAYIIMKQRQN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 530.4, ALogP 4.5, HBA 7, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1
InChIKey: YXFCBQUDPXMRJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 387.21, ALogP 4.4, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: WUTKDVWWIGSHGA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of ERBB2 receptor kinase in MDA-MB 453 cells
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 486.94, ALogP 3.79, HBA 8, HBD 2, PSA 101.5, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: AJAZMOFONMJGNP-WMZOPIPTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Human cathepsin B
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 500.58, ALogP 2.02, HBA 7, HBD 3, PSA 147.47, QED 0.36
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: WDAXQFXYXWPELC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Macacine herpesvirus 1
UniProt: A3RLP8
Assay: Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylation
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster clonal Alpha-1B adrenergic receptor
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 2, PSA 44.62, QED 0.86
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
InChIKey: BFCRRLMMHNLSCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate Reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.19, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: WSWJIZXMAUYHOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.38, ALogP 1.27, HBA 8, HBD 2, PSA 114.74, QED 0.69
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1OCCOC
InChIKey: LMMYDNOLGSNIBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.4, ALogP 1.28, HBA 8, HBD 2, PSA 114.74, QED 0.62
Compound (SMILES): Cc1cc(O)ccc1-c1cc2ccc(O)cc2s1
InChIKey: MEZBNKOGRFVYOF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 256.33, ALogP 4.29, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: CIFOWUCVXDSKSU-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): NCC(O)COc1cccc2ccccc12
InChIKey: ZFMCITCRZXLMDJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at in human TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP 16 assessed as increase in reporter activity measured after 14 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 217.27, ALogP 1.54, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): CCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FBTWFHMLKCKSPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): CCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: WHVMKGLHPRGZHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79