lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\Cc1c(C)c(C)c(C)c(Cl)c1O)CCC(=O)O
InChIKey: PNRIFCXDNGKXPV-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 296.79, ALogP 4.32, HBA 2, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)NC1CSc2ccccc2N(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: MXJQZOZFDCAXRY-LUNIDKMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1228.43
Compound (SMILES): Cc1ccc2c(c1)SCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N2CC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: DNDDMQTWFHNCBQ-LSSGTOKWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1242.46
Compound (SMILES): CN(C)CCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: REZNTTJXTCGLCG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.45, ALogP 3.66, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CCCCCC[C@H](CO)n1cnc2c(N)ncnc21
InChIKey: YXBJLOKJVFLXCO-SNVBAGLBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity (Ki) at calf intestinal Adenosine deaminase
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 263.34, ALogP 1.91, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): CCCCCC[C@H](CF)n1cnc2c(N)ncnc21
InChIKey: BZGBGVHPKHFDDM-SNVBAGLBSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity (Ki) at calf intestinal Adenosine deaminase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.34, ALogP 2.89, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: TUTALUCFNHQWCD-AHSOFXLDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 889.28, ALogP 9.05, HBA 8, HBD 6, PSA 163.34, QED 0.05
Compound (SMILES): Fc1cccc(F)c1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: KMDLTYJFNYHMHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The quantity of compound required to reduce WT Reverse transcriptase activity by 50%
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 320.34, ALogP 5.03, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: KOXRUUJVLOFYHR-DHDXICBYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1134.29
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)n1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: VJBLSDVEUIUMEE-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.52, ALogP 3.5, HBA 5, HBD 1, PSA 80.66, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(OC)c1
InChIKey: DXYNQZPOUWZUED-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.71, ALogP 3.42, HBA 5, HBD 1, PSA 73.34, QED 0.84
Compound (SMILES): COC(=O)c1cc2ccc(O)c(O)c2cn1
InChIKey: FYZSTQBJIYNWIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 219.2, ALogP 1.43, HBA 5, HBD 2, PSA 79.65, QED 0.56
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)COCCOCCOCCOCCOCCOCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: GDXINSUMSRONHK-YXRKCGNLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant bovine Protein kinase C alpha in presence of [Ca2+]
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 873.06, ALogP 1.35, HBA 14, HBD 6, PSA 218.72, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-ZOLLQGMZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 3732 nM (pChEMBL 5.429999828338623)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCN1CCN(c3ccc(F)cc3)CC1)c1ccccc1CO2
InChIKey: RDVZRVWKUVTRIW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.59, ALogP 5.06, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCN1CCc3ccccc3C1)c1ccccc1CO2
InChIKey: QFSZUFOLEYHTBT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 431.56, ALogP 5.16, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIKey: LCBYIHDBESHTQZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.69, ALogP 6.37, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CC(C)(C(=O)O)c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIKey: ZGJNVCCDNNFSRE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.72, ALogP 6.72, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): c1ccc(N2CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1
InChIKey: DWWIACJQSFOAOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.63
Compound (SMILES): Fc1ccccc1N1CCN(C2CC[Si](c3ccccc3)(c3ccccc3)C2)CC1
InChIKey: SDJGRCVPRCDSHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.62
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: FGEQYZXENUULQG-OIPKJSOESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1148.32
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: BBTJSBHPKQVVCA-LJYFWCKBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1162.35
Compound (SMILES): CCC(=O)NCCc1c(OC(=O)CBr)ccc2ccc(OC)cc12
InChIKey: VWPQHNJGNUWZMK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 394.27, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): CCC(=O)NCCc1c(OC(=O)CCl)ccc2ccc(OC)cc12
InChIKey: VCUPVUDJKVDTBD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.81, ALogP 3.06, HBA 4, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChIKey: OJDODIHJSWIVJF-ODPDCLKQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 895.09, ALogP -2.88, HBA 13, HBD 12, PSA 356.36, QED 0.03
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: DLSHMPQPEODNJQ-PKMVOSEESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 578.53, ALogP -0.09, HBA 12, HBD 9, PSA 220.97, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCc2ccc(N)c(I)c2)c1=O
InChIKey: AZWSEPNWIHTUNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 507.38, ALogP 3.38, HBA 6, HBD 2, PSA 98.7, QED 0.39
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@H]4O[C@H](CO)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: SSNDZWKPSSKDHE-AMHSWEGSSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.53, ALogP -0.09, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: SSNDZWKPSSKDHE-PKMVOSEESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.53, ALogP -0.09, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: SSNDZWKPSSKDHE-JMIMCTBCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 578.53, ALogP -0.09, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: SSNDZWKPSSKDHE-TUGUJXJRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578.53, ALogP -0.09, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: HRJHXJRZYZYNAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 286.33, ALogP 2.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: NNCLECBHLDRSRM-PFACBQEBSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 592.56, ALogP 0.3, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@H]4C[C@@H](O)[C@H](O)[C@@H](CO)O4)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: NNCLECBHLDRSRM-SWOWEMQBSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 592.56, ALogP 0.3, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CO)no2)CC1
InChIKey: VQWUSRRSHHAZMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined against Dopamine receptor D2 using [3H]spiperone
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 2.28, HBA 6, HBD 1, PSA 61.97, QED 0.88
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: BBTJSBHPKQVVCA-BULQHPIASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1162.35
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: OBZYZFAZWKGQKP-UJANQRMYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1224.42
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: KOXRUUJVLOFYHR-KXHYGSJVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1134.29
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-XFBQVIENSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-ZFRQTDAFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-RCZCDUPFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: SSNDZWKPSSKDHE-KVPHNHENSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 578.53, ALogP -0.09, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](C(O)CO)[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: LRIMDSSLDRGSMF-XBSFZUPFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.1
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@@H](C(O)CO)[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: LRIMDSSLDRGSMF-WZEFZNGUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.1
Compound (SMILES): COc1c(C)c(C)c(Cl)c(O)c1C/C=C(\C)CCC(=O)O
InChIKey: DHCJMGCTUUJMET-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 312.79, ALogP 4.02, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): CCC[C@]12c3c4ccc(O)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(NC)C4
InChIKey: PEAVSPVCAZROFP-OZCDKMRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane was determined using [3H]DAMGO as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.58, ALogP 4.25, HBA 5, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): C#CCOc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@](OCCCc4ccccc4)(C(NC)C2)[C@@]31CCC
InChIKey: DVRSAVHYANYYAI-XJHIRHBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane was determined using [3H]DAMGO as radioligand
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 485.62, ALogP 4.56, HBA 5, HBD 1, PSA 56.79, QED 0.4
Compound (SMILES): Oc1ccc(N2CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1
InChIKey: LFRJCEWTPSKRRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.62
Compound (SMILES): c1ccc([Si]2(c3ccccc3)CCC(N3CCN(c4ccccn4)CC3)C2)cc1
InChIKey: SMCJVXKJSZTJLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.61
Compound (SMILES): Fc1ccc(C2=CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1
InChIKey: ITMJHLIDQMXDHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.61
Compound (SMILES): O=C(O)Cc1ccc2c(c1)/C(=C/CN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIKey: PPABRKQHBMJESP-MZJWZYIUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.58, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with NL4-3(WT) NNRTI (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(C)C)C(N)=O
InChIKey: AXBNZSCWPTYORA-MGDCHWCSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 663.89, ALogP 0.35, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: BWXRCFNZBHEVIO-ZTTXAYQISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 752, ALogP 1.82, HBA 8, HBD 6, PSA 205.82, QED 0.1
Compound (SMILES): COc1c(C)c(C)c(F)c(O)c1C/C=C(\C)CCC(=O)O
InChIKey: AOHGKVWSDLFVSN-WEVVVXLNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant inosine monophosphate dehydrogenase type II. 
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 296.34, ALogP 3.51, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Fc1ccc([Si]2(c3ccc(F)cc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: SUBRNIMHHUWIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.61
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCN1CCC(c3ccccc3)CC1)c1ccccc1CO2
InChIKey: RUJJCYQAYAXDRK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.61, ALogP 5.98, HBA 4, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCN1CCN(Cc3ccccc3)CC1)c1ccccc1CO2
InChIKey: AAGQTOSVLSYVDV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.63, ALogP 4.92, HBA 5, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-UZHYHRDUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): Fc1ccc([Si]2(c3ccccc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: GAOQEODVVZUJNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.62
Compound (SMILES): COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=C(c1ccccc1)C2
InChIKey: RNQHQDOYQDLKDV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 361.36, ALogP 4.23, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCNC1CCc2ccc(O)cc2C1
InChIKey: NBGJODUAUISAEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 205.3, ALogP 2.25, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): CCCOC(=O)c1c(CCSC(C)=O)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: VYQXZNJPPZTQNF-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 474.67, ALogP 5.02, HBA 6, HBD 0, PSA 64.32, QED 0.36
Compound (SMILES): CCCOC(=O)c1c(CCC)c(C(=O)SCCCF)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: QGMUENBIVHZKST-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 446.61, ALogP 5.49, HBA 4, HBD 0, PSA 47.25, QED 0.26
Compound (SMILES): CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: NZEOLXQTRIXHFL-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.59, ALogP 5.15, HBA 4, HBD 0, PSA 47.25, QED 0.42
Compound (SMILES): CCCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: QXHDCYOFYUHUTA-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 400.56, ALogP 4.76, HBA 4, HBD 0, PSA 47.25, QED 0.47
Compound (SMILES): CCCNC1CCc2c(cccc2OC)C1
InChIKey: ICJPCRXVYMMSJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCNC1CCc2c(cccc2OC)C1
InChIKey: PBBXHMUHWXEQJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 205.3, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: NVIBFTUPAARCBA-JWTSGICISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for the biological activity against human Melanocortin 1 receptor
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 1150.09
Compound (SMILES): CCC[n+]1c(CC)c(C(=O)SCC)c(CC)c(C(=O)OCC)c1-c1ccccc1.[I-]
InChIKey: YBZDYAVLNWAUCX-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 414.59, ALogP 5.25, HBA 4, HBD 0, PSA 47.25, QED 0.42
Compound (SMILES): CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CCOCc2ccccc2)[n+](C)c1-c1ccccc1.[I-]
InChIKey: RHWBVXDVHQJLNQ-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 520.72, ALogP 6.35, HBA 5, HBD 0, PSA 56.48, QED 0.15
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: LQEVFBAPKDLOOH-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 31900 nM (pChEMBL 4.5)
Descriptors: MW 386.54, ALogP 4.37, HBA 4, HBD 0, PSA 47.25, QED 0.52
Compound (SMILES): Fc1ccc(N2CCN(C3CC[Si](c4ccc(F)cc4)(c4ccc(F)cc4)C3)CC2)cc1
InChIKey: OVXHOHJLTMSIKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.6
Compound (SMILES): NC1CCc2ccc(O)cc2C1
InChIKey: VIYAPIMIOKKYNF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2ccc(OC)cc2C1
InChIKey: OWXFTDUHWKXJTL-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 1241 nM (pChEMBL 5.909999847412109)
Descriptors: MW 329.51, ALogP 4.57, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O[C@@H]1[C@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-XNFNUYLZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCN)C1=O)C(N)=O
InChIKey: YHTHZLNINQWFCI-YGTOZAMFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 737.97, ALogP 1.43, HBA 8, HBD 6, PSA 205.82, QED 0.1
Compound (SMILES): C[C@H]1O[C@@H](n2c3cc(O)ccc3c3c4c(c5c6ccc(O)cc6[nH]c5c32)C(=O)N(NC(CO)CO)C4=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SVGBJMZKARIVJG-GBHIQSMOSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 592.56, ALogP 0.29, HBA 12, HBD 9, PSA 220.97, QED 0.13
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@H]4C[C@H](O)[C@@H](CO)O4)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: KZSMMAXMNIMYCY-XUVXKRRUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.54, ALogP 0.93, HBA 11, HBD 8, PSA 200.74, QED 0.14
Compound (SMILES): c1ccc(C2CCN(C3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1
InChIKey: GNLCWUQQIFQJSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.64
Compound (SMILES): O[C@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LPWQTFTOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cccc(CO)c2C1
InChIKey: CLSQJKUQFIXCRI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 261.41, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(CO)c2C1
InChIKey: CLSQJKUQFIXCRI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 261.41, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C#Cc1cccc2c1C[C@@H](N(CCC)CCC)CC2
InChIKey: LYBXSCJLHDEMEU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 255.41, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1c(C)n([C@H](C)Cc2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: NSOKVAJTIHTIMN-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 356.47, ALogP 5.1, HBA 4, HBD 1, PSA 56.73, QED 0.55
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP-resistant Staphylococcus aureus DHFR F99Y mutant assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(OCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1
InChIKey: YUTZNAKQBPZDHU-CVMIBEPCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 597.58, ALogP 3.07, HBA 9, HBD 2, PSA 143.3, QED 0.38
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)c(F)cc2c1=O
InChIKey: PYZGJDSIVMHJPO-FQEVSTJZSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibitory concentration against Escherichia coli by Escherichia coli DNA gyrase gel-based supercoil assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 625.63, ALogP 2.9, HBA 9, HBD 1, PSA 130.49, QED 0.38
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1cnn2-c1ccccc1
InChIKey: CUWCFPHVDKXURF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Cn1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: MTQYIGCUBBMQCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity for adenosine A1 receptor using [3H]- CHA or [3H]- PIA in bovine brain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 243.31, ALogP 1.96, HBA 5, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B (MT2)
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: BWXRCFNZBHEVIO-PMUGGPHNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 752, ALogP 1.82, HBA 8, HBD 6, PSA 205.82, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: IXIPTARVRKPIBS-KRCBVYEFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 711.93, ALogP 0.94, HBA 8, HBD 7, PSA 214.61, QED 0.08
Compound (SMILES): CCCNC1CCc2c(O)cccc2C1
InChIKey: VCYPZWCFSAHTQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 205.3, ALogP 2.25, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): NC1CCc2c(O)cccc2C1
InChIKey: AUBNLLGXUCCYFZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CCCN(CCC)C[C@@H]1C[C@@H]1c1cccc(O)c1
InChIKey: QNBSKBSCVXNBIF-GOEBONIOSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Inhibition of specific [3H]OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 247.38, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN(CCC)C[C@@H]1C[C@@H]1c1ccccc1O
InChIKey: DXKCTJPTMVWVMM-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Inhibition of specific [3H]OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 247.38, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN(CCC)C[C@@H]1C[C@@H]1c1cccc(OC)c1
InChIKey: PRZUNIFUWYUHCO-DOTOQJQBSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Inhibition of specific [3H]OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 261.41, ALogP 3.92, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)NC1COc2ccccc2N(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: DXMLVFIAQPQNAI-LUNIDKMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1212.36
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)NC1CSc2ccccc2N(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: REHYBLOKSSFQFM-VLNJVXJUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1200.42
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NC(=O)C(F)(F)F)cc3nc2N)c1
InChIKey: PUAOWHQXLKSRPD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.34, ALogP 3.4, HBA 6, HBD 2, PSA 99.36, QED 0.71
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QNIMLRHYPMIYSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human FGFR1 in DELFIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.65, ALogP 4.37, HBA 8, HBD 3, PSA 109.87, QED 0.36
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CC(=O)NC3=O)c2)CC1
InChIKey: DUDDEXRMBWFLLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against the dopamine receptor D2 using [3H]spiperinone.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.53, ALogP 2.85, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): C#Cc1cccc2c1C[C@H](N(CCC)CCC)CC2
InChIKey: LYBXSCJLHDEMEU-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 255.41, ALogP 3.65, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2c(cccc2OC2CCCC2)C1
InChIKey: ZLVAAOLZQMSQAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 383.6, ALogP 5.88, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O[C@@H]1[C@H](NC[C@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LNKGRISISA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): O[C@H]1[C@@H](NC[C@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-FVCZOJIISA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C(CCCNC(=O)C(F)(F)F)CC2
InChIKey: HVUJGNBKHDFTFK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Ability to inhibit 2-[125I]iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 301.31, ALogP 3.18, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCSC(=O)c1c(CC)c(C(=O)OCCF)c(-c2ccccc2)[n+](C)c1CC.[I-]
InChIKey: HMYPTWQHFKTZKS-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 56600 nM (pChEMBL 4.25)
Descriptors: MW 404.53, ALogP 4.32, HBA 4, HBD 0, PSA 47.25, QED 0.49
Compound (SMILES): COc1ccc(Sc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: SZTVCYCQIWQZCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphorylation is inhibited.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.42, ALogP 3.82, HBA 7, HBD 0, PSA 62.7, QED 0.62
Compound (SMILES): Nc1cc2nc(N)c(-c3ccccc3)cc2cn1
InChIKey: IEGFEVXCKUNXSR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 236.28, ALogP 2.46, HBA 4, HBD 2, PSA 77.82, QED 0.68