lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(N)ccc12
InChIKey: KFQJSZXORIGHET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 73.28, QED 0.5
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: WCSWTYSYHRBWDT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 543.67, ALogP 4.36, HBA 8, HBD 1, PSA 106.85, QED 0.42
Compound (SMILES): Cc1nc(O)c(NCc2nc3c(Cl)ccc(Cl)c3o2)cc1C(C)O
InChIKey: AVPQYVXLYLLOMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 368.22, ALogP 4.21, HBA 6, HBD 3, PSA 91.41, QED 0.64
Compound (SMILES): COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: QXWHYCMMVAXLSX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 545.64, ALogP 3.36, HBA 9, HBD 1, PSA 116.08, QED 0.38
Compound (SMILES): CCc1cc(NCc2nc3c(o2)CCCC3)c(O)nc1C
InChIKey: SAGDAHZQCJHXHR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.36, ALogP 3.14, HBA 5, HBD 2, PSA 71.18, QED 0.9
Compound (SMILES): O=C1CC(c2ccccc2)OC(O)=C1SCc1ccccc1
InChIKey: LKBLOKNAYJBBHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.39, ALogP 4.38, HBA 4, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(NCCCc1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
InChIKey: UMBJPTCDLBHBPS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 376.5, ALogP 4.85, HBA 3, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2C(=O)NO)cc1
InChIKey: INSQINPAEQOIQL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.42, ALogP 0.31, HBA 7, HBD 2, PSA 129.39, QED 0.54
Compound (SMILES): O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1
InChIKey: KOCDAJZXUNJPSG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 469.41, ALogP 4.97, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1
InChIKey: SCULKMXPTGJFBE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 434.96, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc(OC)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: WNORCWSRNMBRBU-DPLAEZHRSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.61, ALogP 0.73, HBA 11, HBD 4, PSA 170.3, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: KBEZFKLSXCLVNT-JZLHEVAFSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.5, ALogP -0.3, HBA 10, HBD 4, PSA 161.07, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)CC2C(=O)NO)cc1
InChIKey: FGCFPKFVQOUMFJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 420.45, ALogP 0.11, HBA 7, HBD 2, PSA 129.14, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: XSGJDCITTFQFMZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.46, ALogP 0.72, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)C(F)(F)F)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: ISIZUFJRYJLUCU-CLJLJLNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 650.12, ALogP 3.69, HBA 6, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DSBIOASPUMNISZ-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 624.21, ALogP 3.58, HBA 6, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: VCXPBQRMAXTTSD-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 638.23, ALogP 3.21, HBA 6, HBD 2, PSA 102.06, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: GOLRDGXHDIYHCN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 405.48, ALogP 1.08, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: RYRSPABEKSPRKC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.44, ALogP -1.16, HBA 7, HBD 2, PSA 133.32, QED 0.48
Compound (SMILES): CCCC(=O)NCCCc1cccc2ncoc12
InChIKey: ADFZAUSXPZLXMN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 246.31, ALogP 2.68, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): CCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1
InChIKey: XHUGBDISNAJIRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.5, ALogP 5.72, HBA 4, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCc1cc(NCc2ccc3ccccc3n2)c(O)nc1C
InChIKey: JEQNAXQJYIENGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 293.37, ALogP 3.82, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC(=O)c1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: PWQGICBDSYZDLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.2, ALogP 4.36, HBA 6, HBD 2, PSA 88.25, QED 0.67
Compound (SMILES): c1ccc(-c2nc(SCCCn3cccn3)[nH]c2-c2ccccc2)cc1
InChIKey: RWQUERWHLQZVJF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.49, ALogP 5.12, HBA 4, HBD 1, PSA 46.5, QED 0.37
Compound (SMILES): NC(=O)c1ccc(Br)cc1
InChIKey: ZRWNRAJCPNLYAK-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 200.03, ALogP 1.55, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CC(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: KXSJXXMBDYKTKV-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 560.1, ALogP 3.39, HBA 5, HBD 3, PSA 93.78, QED 0.41
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: CFIYEFIAVWETSG-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 680.32, ALogP 4.24, HBA 6, HBD 2, PSA 102.06, QED 0.33
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(C)oc12
InChIKey: NARZQXIFWXMPAP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 246.31, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Nc1cc(Cl)nc(SCc2ccccc2)n1
InChIKey: LGTXUPUULSWTNA-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 (wild type)
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 251.74, ALogP 3, HBA 4, HBD 1, PSA 51.8, QED 0.52
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1nccn1
InChIKey: GMDBDZZVUXLNGG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.63, ALogP 3.84, HBA 10, HBD 1, PSA 119.76, QED 0.3
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: QAFRRIGDZFSTFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 378.52, ALogP 5.1, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): O=c1[nH]c(=O)c2ccccc2[nH]1
InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 162.15, ALogP 0.22, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): Oc1nncc2ccccc12
InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 146.15, ALogP 1.34, HBA 3, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): COC(=O)C[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PTONYPXFMSECSH-HYJYBNJOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.67, ALogP 3.95, HBA 6, HBD 3, PSA 129.83, QED 0.25
Compound (SMILES): O=C(N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIKey: FORCEXNNBSDSEI-YAOOYPAMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 566.61, ALogP 3.47, HBA 5, HBD 4, PSA 140.83, QED 0.26
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PCHYMTHJLQQDLT-HLJLCZKJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1ccnn1
InChIKey: RJOPPCRDNXPHEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 546.63, ALogP 3.84, HBA 10, HBD 1, PSA 119.76, QED 0.3
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(Br)cc5)cc4)CC3)c2cc1OCCOC
InChIKey: ANFWAIIWFNOPFQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 652.55, ALogP 5.59, HBA 9, HBD 1, PSA 107.51, QED 0.2
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C)cc5)cc4)CC3)c2cc1OCCOC
InChIKey: SLAQSCINOGHRAR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 587.68, ALogP 5.14, HBA 9, HBD 1, PSA 107.51, QED 0.23
Compound (SMILES): CCc1cc(NCc2cnc3ccccc3c2)c(O)nc1C
InChIKey: RJDHCISUIBFLAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 293.37, ALogP 3.82, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CCCOC[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)NC1=O
InChIKey: ZMHLFTWXZHATIC-SKXFTCKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 804.02, ALogP 4.14, HBA 10, HBD 5, PSA 201.7, QED 0.17
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1nccn1
InChIKey: ARAMFRZTCCWJOB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 532.61, ALogP 3.45, HBA 10, HBD 1, PSA 119.76, QED 0.35
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3ccnc3)ccc12
InChIKey: IOUDUHWREIAEKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 387.49, ALogP 4.6, HBA 6, HBD 0, PSA 65.08, QED 0.31
Compound (SMILES): CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: IAENNQHKVZEBQT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 413.5, ALogP 0.98, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CNc1ccc2c(C)nc(CCCCCCC(=O)c3ccccc3)n2n1
InChIKey: NJPTXYROWWZSGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 350.47, ALogP 4.46, HBA 5, HBD 1, PSA 59.29, QED 0.46
Compound (SMILES): CCc1cc(NCc2nc3ncccc3o2)c(O)nc1C
InChIKey: FUUHEGQXWZMINO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 284.32, ALogP 2.81, HBA 6, HBD 2, PSA 84.07, QED 0.77
Compound (SMILES): Cn1ccnc1S(=O)(=O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: QQSXANKLBSHBIH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.58, ALogP 4.43, HBA 6, HBD 1, PSA 80.64, QED 0.33
Compound (SMILES): Cn1ccnc1SCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: XSDOZLDQZOADLH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.61, ALogP 6.14, HBA 5, HBD 1, PSA 46.5, QED 0.26
Compound (SMILES): COc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: FULJBQXLEWYDHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.19, ALogP 4.16, HBA 6, HBD 2, PSA 80.41, QED 0.73
Compound (SMILES): Cc1nc(O)c(NCc2nc3c(Cl)ccc(Cl)c3o2)c2c1C2
InChIKey: IVDDWHSTTJNOFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 336.18, ALogP 4.06, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): CSc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: LJIMJRPXJPGBAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 370.26, ALogP 4.88, HBA 6, HBD 2, PSA 71.18, QED 0.64
Compound (SMILES): Cc1nc2cccc(CCCNC(=O)C(C)C)c2o1
InChIKey: SYPDTQGEKIYTKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 260.34, ALogP 2.84, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccc4cc(OC)ccc4c3)cs2)[C@H](O)[C@@H]1O
InChIKey: WCVCPXUETPTILF-LFBGXFJISA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 565.67, ALogP 1.88, HBA 11, HBD 4, PSA 170.3, QED 0.28
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(CCc3ccc(Oc4ccccc4)cc3)cs2)[C@H](O)[C@@H]1O
InChIKey: WAXQESJXPPKIIV-BCDOYYGVSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P41972
Assay: Compound tested for the inhibition of Staphylococcus aureus isoleucyl-tRNA synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 605.74, ALogP 2.63, HBA 11, HBD 4, PSA 170.3, QED 0.23
Compound (SMILES): CC(C)CN(Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: KOMFHERAGYEJOY-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 666.29, ALogP 3.85, HBA 6, HBD 2, PSA 102.06, QED 0.32
Compound (SMILES): O=C1NC(=O)c2cccc3cccc1c23
InChIKey: XJHABGPPCLHLLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 197.19, ALogP 1.72, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCC(CC)N(Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: BPURAFMVJKOCRE-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 680.32, ALogP 4.38, HBA 6, HBD 2, PSA 102.06, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: LWYONHGZWAYLNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 378.52, ALogP 5.24, HBA 3, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): O=C(NCCO)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NCCO
InChIKey: HGRUWWMWWWJCRQ-GXRSIYKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.53, ALogP -0.9, HBA 8, HBD 6, PSA 157.58, QED 0.19
Compound (SMILES): CCc1cc(NC(C)c2ccc3ccccc3c2)c(O)nc1C
InChIKey: UIRKDULWEZEACL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.41, ALogP 4.98, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): CCc1cc(N(C)Cc2cc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: FFUGDSDUNSJUTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 365.26, ALogP 5.35, HBA 4, HBD 1, PSA 49.5, QED 0.68
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCC1
InChIKey: ILQZIVOSSFSFHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 548.69, ALogP 4.64, HBA 8, HBD 1, PSA 92.29, QED 0.37
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(O)cc3)nc12
InChIKey: NIPIEXNSQBQPML-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 252.27, ALogP 3.02, HBA 4, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: KZLPIRPQDKFMRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 254.25, ALogP 2.41, HBA 5, HBD 3, PSA 86.47, QED 0.62
Compound (SMILES): O=C1NCCc2c(OCCCCN3CCCCC3)cccc21
InChIKey: RVOUDNBEIXGHJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 10820 nM (pChEMBL 4.96999979019165)
Descriptors: MW 302.42, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: CEWSFUURKWZZLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.47, ALogP 3.91, HBA 9, HBD 1, PSA 104.09, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccccc3C1=O)C2=O
InChIKey: HTUUWAGTSFXDLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]N-methylscopolamine at porcine heart Muscarinic acetylcholine receptor M2 that inhibits the dissociation of [3H]NMS half maximally (pEC50diss) was reported
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 590.81, ALogP 5.02, HBA 4, HBD 0, PSA 74.76, QED 0.17
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(N3CCCC3)ccc12
InChIKey: RHYOCTPUTIOWJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.53, ALogP 5.01, HBA 5, HBD 0, PSA 50.5, QED 0.38
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(N(C)C)ccc12
InChIKey: DREXCVSFPZENLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.49, ALogP 4.48, HBA 5, HBD 0, PSA 50.5, QED 0.41
Compound (SMILES): c1ccc(-c2nc(SCCCCCCn3cccn3)[nH]c2-c2ccccc2)cc1
InChIKey: VZIWGCUPRMIEAU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.57, ALogP 6.29, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCC2(CC1)OCCO2
InChIKey: QVQPWDUNJFESAD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 573.65, ALogP 3.08, HBA 10, HBD 1, PSA 125.31, QED 0.45
Compound (SMILES): CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(S)nc1C
InChIKey: UQMLJOLGLHVTER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.29, ALogP 5.3, HBA 5, HBD 2, PSA 50.95, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2C(=O)NO)cc1
InChIKey: PQRKDBIFJONDMB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.47, ALogP -0.67, HBA 7, HBD 2, PSA 128.72, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2C(=O)NO)cc1
InChIKey: CCVGKLVIMFBNBM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.52, ALogP 0.87, HBA 6, HBD 2, PSA 119.49, QED 0.53
Compound (SMILES): c1ccc(-c2nc(SCCCCCSc3ncc[nH]3)[nH]c2-c2ccccc2)cc1
InChIKey: ISILFGBOLATVJI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.61, ALogP 6.52, HBA 4, HBD 2, PSA 57.36, QED 0.23
Compound (SMILES): C=Cc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: LKDMBBITLLHPTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 350.2, ALogP 4.8, HBA 5, HBD 2, PSA 71.18, QED 0.71
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: PTOVGUVIJNSFSE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 364.49, ALogP 4.85, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): CC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: KLZIVCBNXVDHNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 350.46, ALogP 4.46, HBA 3, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O
InChIKey: RSROAIOJNNDQFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding of [3H]N-methylscopolamine at porcine heart Muscarinic acetylcholine receptor M2 that inhibits the dissociation of [3H]NMS half maximally (pEC50diss) was reported
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 604.84, ALogP 5.33, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): COCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC
InChIKey: RFMNZXCDCPAELC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.31, ALogP 5.2, HBA 7, HBD 1, PSA 85.63, QED 0.47
Compound (SMILES): CCc1cc(NCc2nc3c(N)cccc3o2)c(O)nc1C
InChIKey: AHEYSRKIEMBSMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 298.35, ALogP 2.99, HBA 6, HBD 3, PSA 97.2, QED 0.64
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(CC)oc12
InChIKey: ZTFJSZDYARJECD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 274.36, ALogP 3.24, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(CC)oc12
InChIKey: FIVRROVPWAEVLA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 260.34, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)cc(Cl)n2)c1
InChIKey: NFIVBZOMIAKBLL-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 (wild type)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.78, ALogP 2.79, HBA 6, HBD 1, PSA 78.1, QED 0.4
Compound (SMILES): Nc1cccc(Nc2ncnc3cc(N)ncc23)c1
InChIKey: LLVSJVCHNFCBSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.6
Compound (SMILES): Nc1cc2ncnc(Nc3ccccc3N)c2cn1
InChIKey: VPHARLVYHLVLLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.6
Compound (SMILES): CCCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: PUSOJHCLXKMHFR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.81, ALogP 2.22, HBA 3, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(C)C
InChIKey: KYKHCOJWGFWADS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 599.75, ALogP 4.62, HBA 9, HBD 1, PSA 123.19, QED 0.3
Compound (SMILES): COC(=O)C(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: FAJFDKWWEPJNCA-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 604.11, ALogP 2.54, HBA 7, HBD 3, PSA 120.08, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2C(=O)NO)cc1
InChIKey: VPTHOUBPDJAAER-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 441.51, ALogP -0.76, HBA 7, HBD 2, PSA 122.73, QED 0.47
Compound (SMILES): CCCCCNC(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)cc1
InChIKey: MVQSTEWBOWTUPA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 354.83, ALogP 2.61, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CCCCCc1nc(SCc2ccc(-c3ccccc3C(=O)O)cc2)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LTBJILXZVCXMEG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta assessed as reduction of angiotensin 2-induced contractile response
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 591.73, ALogP 8.08, HBA 6, HBD 2, PSA 105.31, QED 0.11
Compound (SMILES): CCCN(CC1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: PNVLBMRGQMDPBJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.55, ALogP 1.12, HBA 6, HBD 2, PSA 119.49, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(OC)c3)CC2C(=O)NO)cc1
InChIKey: GUHYZHHGWPARCR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.5, ALogP 1.12, HBA 7, HBD 3, PSA 137.51, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DYVJPNSKJGHBKT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.53, ALogP 0.83, HBA 6, HBD 3, PSA 128.28, QED 0.41
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCOC
InChIKey: XLPRFHHHAVYDKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.63, ALogP 3.82, HBA 9, HBD 1, PSA 107.51, QED 0.34
Compound (SMILES): Nc1ccc(-c2nc(O)c3cccc(O)c3n2)cc1
InChIKey: FNYTYXJFOSRUTI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 253.26, ALogP 2.29, HBA 5, HBD 3, PSA 92.26, QED 0.58
Compound (SMILES): CC[N+]1(CCO)CC1.[Cl-]
InChIKey: VACOUOQNVBSLBC-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: In vitro ability to inhibit the transport of [3H]choline in to high affinity choline transport system HAChT
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 116.18, ALogP -0.17, HBA 1, HBD 1, PSA 20.23, QED 0.4
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(NC(C)=O)cc2)NC1=O
InChIKey: MVEFGMVKYUWSQO-SKXFTCKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 788.02, ALogP 4.9, HBA 9, HBD 5, PSA 192.47, QED 0.19
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: GRBRUBZJAYRMRB-ILSOSLDJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)
Measurement: Kd = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 2411.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](NC(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YUELOMUVISSGSX-TVJQYWPMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 4778 nM (pChEMBL 5.320000171661377)
Descriptors: MW 2533.99
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(/C(S)=N/Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DEZZFUOGAFLCST-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.57, ALogP 1.36, HBA 6, HBD 3, PSA 111.54, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3)CC2C(=O)NO)cc1
InChIKey: DOIKBNWTWCOTKR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 448.5, ALogP 0.79, HBA 6, HBD 3, PSA 128.28, QED 0.44
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: WOUGNVGXCUXHJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 324.46, ALogP 5.55, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): COc1ccc(Nc2ncnc3cc(N)ncc23)cc1
InChIKey: VVRKAQKHXCWYBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.29, ALogP 2.36, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): CCCCCNC(=O)C(CCC(=O)O)NC(=O)c1ccccc1
InChIKey: YMSBYINASRRCNJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 1.96, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JPPXHAWRFGQVOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.64, ALogP 4.02, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(I)cc1)c1ccc(I)cc1)N2C
InChIKey: XRLXHADLAXWZDU-WVEVRRLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 617.26, ALogP 5.03, HBA 4, HBD 0, PSA 38.77, QED 0.35
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
InChIKey: XTEKMJCKVNQZRJ-WVEVRRLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.36, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCc1cc(CN2C(=O)c3ccccc3C2=O)c(O)nc1C
InChIKey: WRHYIAOIFSFLSE-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.
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 296.33, ALogP 2.45, HBA 4, HBD 1, PSA 70.5, QED 0.88