lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: CWNOZQXNGIIXDT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.51, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: RADBGCOAJQAKKE-VQIMIIECSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: USUMXADKOISKIL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.71, ALogP 5.2, HBA 6, HBD 1, PSA 96.92, QED 0.1
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3ccc4ccccc4n3)c2)cc1
InChIKey: YMZWYTFVCNGENW-PKNBQFBNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]leukotriene D4 (LTD4) from receptor in guinea pig lung membranes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.56, ALogP 7.03, HBA 5, HBD 0, PSA 52.83, QED 0.26
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2C)cs1
InChIKey: DMRSHSWYVATHJS-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.52, ALogP 4.85, HBA 5, HBD 2, PSA 62.76, QED 0.4
Compound (SMILES): N#Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: PBIRCNBIZATFIL-VQIMIIECSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC[C@@H]3C(=O)NO)cc2)c1
InChIKey: VODMHORGCWILKX-VQIMIIECSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: TVRQFUFQUOUOJG-RDTXWAMCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-VMHWWVBCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity for human receptor subtype hSSTR1
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-SRWPCTQNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity for human receptor subtype hSSTR1
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): NC(=O)/N=N/C(N)=O
InChIKey: XOZUGNYVDXMRKW-AATRIKPKSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 116.08, ALogP -0.4, HBA 2, HBD 2, PSA 110.9, QED 0.42
Compound (SMILES): CC(COc1cccc2ccccc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: BHEMQUJCKGPXPY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.54, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): Cc1ccc(CC2CCN(CC(O)COc3cccc4ccccc34)CC2)cc1
InChIKey: BYSPLGDSEANDCT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.54, ALogP 4.84, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): COc1cc2c(Sc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
InChIKey: UWDFQTODSZRCKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 629.69, ALogP 6.88, HBA 10, HBD 1, PSA 106.84, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NMNZWTQSAADPAO-RLSUCVODSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: IC50 value was expressed as inhibition of [125]glucagon specific binding.
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2639
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SUYCSNLOOKUEEL-GGKTZLOPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: IC50 value was expressed as inhibition of [125]glucagon specific binding.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2631.02
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@H](CO)CN=[N+]=[N-]
InChIKey: BBAJUDQUKHLFJS-DHIPOJKXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.0
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 640.79, ALogP 3.31, HBA 8, HBD 6, PSA 214.43, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](CO)CN=[N+]=[N-]
InChIKey: BBAJUDQUKHLFJS-ZQXYJURASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.0
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.79, ALogP 3.31, HBA 8, HBD 6, PSA 214.43, QED 0.09
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1
InChIKey: ZKHUZIGQNHJVGZ-WEVVVXLNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from receptor in guinea pig lung membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.01, ALogP 7.68, HBA 5, HBD 0, PSA 52.83, QED 0.23
Compound (SMILES): c1ccc(CC2CCN(CCCOc3cccc4ccccc34)CC2)cc1
InChIKey: UCJSUBMXRPFIJD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.51, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(COc2ccccc2)cs1
InChIKey: WFUWFCPVIJPOGN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.52, ALogP 4.46, HBA 6, HBD 2, PSA 71.99, QED 0.39
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cnccc2Cl)cs1
InChIKey: GVDWENUEEMSFBD-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.92, ALogP 4.59, HBA 6, HBD 2, PSA 75.65, QED 0.4
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIKey: OTXSDJOFSVUWCT-FZCXESBVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity for human receptor subtype hSSTR1
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 572.75, ALogP 6.16, HBA 6, HBD 2, PSA 87.96, QED 0.15
Compound (SMILES): CC(C)C[C@H](CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: ABDWINSTWUZFIV-GMLLATMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of enzyme renin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1011.24
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: GIGWICZCQGBJDH-CRAIPNDOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.46, ALogP 1.28, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): COc1ccccc1-c1csc(-c2cc(C(=N)N)sc2SC)n1
InChIKey: VPNNTFDQKJOHAQ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 361.52, ALogP 4.55, HBA 6, HBD 2, PSA 71.99, QED 0.4
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1
InChIKey: DOTXYVBHXSIPBL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 424.6, ALogP 3.92, HBA 7, HBD 3, PSA 108.93, QED 0.32
Compound (SMILES): COc1cccc2[nH]cc(CCN(C)C)c12
InChIKey: HFYHBTWTJDAYGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: BAGRNOLJNGNKJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452, ALogP 3.46, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): COC(COc1cccc2ccccc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: OMELHWVSRFASHO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 389.54, ALogP 5.19, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): O[C@@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JLRAWBWOQSHDSR-SVEHJYQDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 492.61, ALogP 4.98, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)C2=O
InChIKey: SZHPVHIWUUOQFZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 484.64, ALogP 4.86, HBA 5, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): NCCCNCCCN
InChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 131.22, ALogP -0.73, HBA 3, HBD 3, PSA 64.07, QED 0.42
Compound (SMILES): NCCCCCCCN
InChIKey: PWSKHLMYTZNYKO-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9GSW0
Assay: Inhibition of recombinant deoxyhypusine synthase in Plasmodium falciparum NF54
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 130.24, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.52
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: WNWCSJWUFYSYRF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.49, ALogP 5.57, HBA 4, HBD 0, PSA 50.84, QED 0.43
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IJLORKCOLWFAOG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 355.48, ALogP 3.39, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Inhibitory activity against rat adenylate kinase II was determined in the presence of AMP
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2-c2ccccc2)cc1
InChIKey: HLNRKJGRBAIQKZ-GBXCKJPGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.56, ALogP 2.95, HBA 6, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): N#Cc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: ZPGDUPIWHDBXOW-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@@H]2O
InChIKey: FSRMMAHULNGWDT-FIBWVYCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.66, ALogP 4.71, HBA 5, HBD 1, PSA 45.17, QED 0.47
Compound (SMILES): OC(COc1ccc(Cl)cc1)CN1CCC(Cc2ccccc2)CC1
InChIKey: BTTVNTIBAFEWEV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.9, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: HTWOMTYWAUKKSB-CRAIPNDOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: DLEQDRFQHDSZFK-CRAIPNDOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GCZFLVUNYTXZNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.59, ALogP 5.13, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: NNGCXJPRHBHODU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HNCAIEASLRMRKM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): COc1cc2c(Sc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: GMNFTSXERCOCMB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.59, ALogP 5.31, HBA 10, HBD 1, PSA 106.84, QED 0.28
Compound (SMILES): Cn1cncc1CNc1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: SNIWQLOCIIZGJA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 338.41, ALogP 4.72, HBA 4, HBD 1, PSA 53.64, QED 0.59
Compound (SMILES): Cc1ccccc1-c1cc(NCc2cncn2C)ccc1C#N
InChIKey: OADZPGZPQLMLJR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 3.88, HBA 4, HBD 1, PSA 53.64, QED 0.8
Compound (SMILES): COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1
InChIKey: HFUGBKCICWUZIJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.52, ALogP 4.55, HBA 6, HBD 2, PSA 71.99, QED 0.4
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccnc2Cl)cs1
InChIKey: GARVNVZOSLSGOA-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 366.92, ALogP 4.59, HBA 6, HBD 2, PSA 75.65, QED 0.31
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCCCO3)cs1
InChIKey: ZQHLEIIJGPWJHK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 403.55, ALogP 4.71, HBA 7, HBD 2, PSA 81.22, QED 0.37
Compound (SMILES): N#Cc1ccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)cc1
InChIKey: CLPSJCJXXQNCHD-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.47, ALogP 1.16, HBA 7, HBD 3, PSA 139.96, QED 0.46
Compound (SMILES): OC(COc1ccccc1)CN1CCC(Cc2ccccc2)CC1
InChIKey: IRCVGKKVEJXPLO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 325.45, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: KUJZUFLOGCHURG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 370.45, ALogP 3.29, HBA 5, HBD 1, PSA 75.84, QED 0.57
Compound (SMILES): O[C@@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-FQEVSTJZSA-N
Target: Glutamate (NMDA) receptor subunit zeta 1 (SINGLE PROTEIN), Sus scrofa
UniProt: O19067
Assay: Displacement of [3H]ifendropil from binding site of N-methyl-D-aspartate glutamate receptor was evaluated employing synaptosomal fraction of porcine hippocampal brain membranes
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O[C@@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QLLFHYHNTSTBKB-YTMVLYRLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.63, ALogP 4.71, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C
InChIKey: ATVRXBYMRWSAHQ-HNNXBMFYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.5, ALogP 3.02, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1Oc1ccccc1)C(=O)O
InChIKey: XAGHPUFUJJVDMN-QFIPXVFZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 454.57, ALogP 4.97, HBA 4, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: HRFNCDYTGOTSMJ-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)cc1
InChIKey: AKGNGCYABOLSMF-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: ODGVGANRUNPGAN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.61, ALogP 4.86, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)=C2
InChIKey: JIIRENXDZVBJNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.62, ALogP 5.73, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: CXDRRXBTMPCKQG-KBXCAEBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.46, ALogP 2.3, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): COc1ccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cc1
InChIKey: FLKQFRKNGNJBNP-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.52, ALogP 4.55, HBA 6, HBD 2, PSA 71.99, QED 0.4
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: IHVADESBZZCEJN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 376.49, ALogP 4.45, HBA 7, HBD 2, PSA 105.9, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O
InChIKey: YHMABVAVFRAMNQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.62, ALogP 5.14, HBA 5, HBD 0, PSA 42.01, QED 0.39
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: YJSXRDXBOOLGGT-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 407.59, ALogP 6.21, HBA 5, HBD 2, PSA 62.76, QED 0.23
Compound (SMILES): COc1cccc(Sc2c(C(=O)O)n(Cc3cc(OC)c4c(c3)OCO4)c3cc4c(cc23)OCO4)c1
InChIKey: GHQLZFCVPBBGLP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity for human endothelin A receptor expressed in Ltk cells.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 507.52, ALogP 5.01, HBA 9, HBD 1, PSA 97.61, QED 0.37
Compound (SMILES): CC1(C)CCC[C@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](O)C(C)(C)C4[C@@H](O)C[C@]23C)O1
InChIKey: QFJUYMMIBFBOJY-GXVLMVMUSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity of compound was measured on rat liver Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.74, ALogP 5.71, HBA 4, HBD 3, PSA 69.92, QED 0.45
Compound (SMILES): Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br
InChIKey: XPORXQYLGDNCDH-AOMKIAJQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for the inhibition of [3H]leukotriene D4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 441.33, ALogP 4.41, HBA 5, HBD 1, PSA 64.47, QED 0.64
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC
InChIKey: JWRGNFHTVQYFTF-SFHVURJKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.52, ALogP 3.27, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CC1(C)CCC[C@@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](O)C(C)(C)C4[C@@H](O)C[C@]23C)O1
InChIKey: QFJUYMMIBFBOJY-ATOBNVHRSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity of compound was measured on rat liver Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.74, ALogP 5.71, HBA 4, HBD 3, PSA 69.92, QED 0.45
Compound (SMILES): O[C@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JLRAWBWOQSHDSR-ABYGYWHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.61, ALogP 4.98, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@@H]2O
InChIKey: WOFBLHFZYVLHCQ-QCDSWUKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 522.64, ALogP 4.99, HBA 5, HBD 1, PSA 45.17, QED 0.43
Compound (SMILES): O=C1C2C3C=CC(CCC3)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: JWYMJWDIWFHMKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.98, ALogP 2.62, HBA 6, HBD 0, PSA 69.64, QED 0.38
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CCOC
InChIKey: CZBSIVBDWNLNKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 266.3, ALogP -0.05, HBA 7, HBD 0, PSA 71.05, QED 0.76
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CCO
InChIKey: SRJZOXOIAUKRSZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 252.27, ALogP -0.7, HBA 7, HBD 1, PSA 82.05, QED 0.78
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1
InChIKey: BHHJTFXBOFBIOD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 484.56, ALogP 4.95, HBA 4, HBD 1, PSA 35.94, QED 0.44
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1
InChIKey: HSPNIXQCMSLFQK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 448.58, ALogP 4.67, HBA 4, HBD 1, PSA 35.94, QED 0.49
Compound (SMILES): COc1ccccc1COc1ccc(S(=O)(=O)N2CC[C@H](O)C[C@@H]2C(=O)NO)cc1
InChIKey: QXWGXKRGYXQPPV-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.49, ALogP 1.29, HBA 7, HBD 3, PSA 125.4, QED 0.44
Compound (SMILES): COc1cccc(COc2ccc(S(=O)(=O)N3CC[C@H](O)C[C@@H]3C(=O)NO)cc2)c1
InChIKey: HESLKHVXAOLKPX-HNAYVOBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.49, ALogP 1.29, HBA 7, HBD 3, PSA 125.4, QED 0.44
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: OMMIMDGHTTXEFT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 365.94, ALogP 5.2, HBA 5, HBD 2, PSA 62.76, QED 0.38
Compound (SMILES): CC(=O)NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O
InChIKey: DEPBKCRKZGIDPN-KHKVHWIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Tachykinin receptor 1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 630.78, ALogP 5.31, HBA 7, HBD 3, PSA 111.27, QED 0.13
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)c1ccccc1
InChIKey: OLENOTRAFSBFHI-QHCPKHFHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.57, ALogP 4.38, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)C(C)C
InChIKey: BGSQJLBMFYVHEF-FQEVSTJZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki = 5846 nM (pChEMBL 5.230000019073486)
Descriptors: MW 420.55, ALogP 3.66, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): CC1(C)CCC[C@@](C)(C2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)O1
InChIKey: PVLHOJXLNBFHDX-YBPDZPIZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity of compound was measured on rat liver Acyl coenzyme A:cholesterol acyltransferase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.74, ALogP 6.74, HBA 3, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): O[C@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QLLFHYHNTSTBKB-LMSSTIIKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.63, ALogP 4.71, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: WHGZPVSQCGFYBQ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.38, ALogP 5.85, HBA 5, HBD 2, PSA 62.76, QED 0.33
Compound (SMILES): O=C1C2C3C=CC(CCCC3)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: LTHUIJKIRBJVAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.01, ALogP 3.01, HBA 6, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): O=C1C2C3CCC(C4CCC43)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: ZCZUBGDGYWIBGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.01, ALogP 2.7, HBA 6, HBD 0, PSA 69.64, QED 0.48
Compound (SMILES): COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O.[Cl-]
InChIKey: VVEPUJCLNRDIEQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.39, ALogP 3.7, HBA 4, HBD 1, PSA 51.8, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: ONJMNFUCIIFBMG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 375.5, ALogP 4.27, HBA 7, HBD 2, PSA 81.22, QED 0.4
Compound (SMILES): O=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: RSTBAYLBZBFSKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 455.99, ALogP 2.48, HBA 6, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3ccccc3c2)cs1
InChIKey: CKYREKXNBZFCFF-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.55, ALogP 5.7, HBA 5, HBD 2, PSA 62.76, QED 0.27
Compound (SMILES): Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)n1
InChIKey: PLRQNEZJGJQLKN-JTSKRJEESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for the inhibition of [3H]leukotriene D4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 3.65, HBA 5, HBD 1, PSA 64.47, QED 0.75
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CC[C@H](O)C[C@@H]2C(=O)NO)cc1
InChIKey: KZFRIHIZMZYZCN-QFBILLFUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.49, ALogP 1.59, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@H]2O
InChIKey: FSRMMAHULNGWDT-BHBYDHKZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 486.66, ALogP 4.71, HBA 5, HBD 1, PSA 45.17, QED 0.47
Compound (SMILES): O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccccc12
InChIKey: XDUPLYSGJVWGTM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 290.32, ALogP 2.89, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): OCCCOc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: GTISORQHPBRGPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 269.3, ALogP 2.34, HBA 4, HBD 2, PSA 71.03, QED 0.7
Compound (SMILES): O=C1C2C3CCC(C4CCC43)C2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIKey: GNVHTRWGQROSFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 458.01, ALogP 2.7, HBA 6, HBD 0, PSA 69.64, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)C1
InChIKey: LDMWZYZAAZFUTC-FZKQIMNGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.46, ALogP 2.07, HBA 7, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N21)C(=O)c1nc2ccccc2s1
InChIKey: DBIFEKMGESFACJ-WQKYYSFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 561.71, ALogP 2.32, HBA 7, HBD 5, PSA 167.29, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@@](N)(Cc3ccccc3)C(=O)N21)C(=O)c1nc2ccccc2s1
InChIKey: DBIFEKMGESFACJ-LIWGRTDTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 561.71, ALogP 2.32, HBA 7, HBD 5, PSA 167.29, QED 0.11
Compound (SMILES): O=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2ccc(Cl)nn2)CC1
InChIKey: GMXNKMCRRWILFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.99, ALogP 2.48, HBA 6, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ABXDOBDGLYDVQT-NBGFENBTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured for Tachykinin receptor 1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 894.02, ALogP 3.54, HBA 7, HBD 7, PSA 201.83, QED 0.12
Compound (SMILES): CO[C@@H]1O[C@H](COCCCCCN)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: AFZZYNSWDWCNIN-IZDBAANZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity for human receptor subtype hSSTR1
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.71, ALogP 5.26, HBA 7, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: UYKWDOHZJVLLMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.96, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.38
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: DEEUPPNPQSCODX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 509.49, ALogP 5.3, HBA 4, HBD 1, PSA 35.94, QED 0.4
Compound (SMILES): CCCOc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: ONLKIXIBCLPVLG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.31, ALogP 3.37, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCCCCOc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: HQTPMVMZBPJOEV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 4.15, HBA 3, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CC(C)COc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: BYEVPPDTPJVEAI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.33, ALogP 3.61, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2csc3ccccc23)cs1
InChIKey: QHGDTGBHXYZJHD-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.58, ALogP 5.76, HBA 6, HBD 2, PSA 62.76, QED 0.27
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)=C2
InChIKey: ODWBMQLBTPCMQT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 468.64, ALogP 5.45, HBA 4, HBD 0, PSA 24.94, QED 0.42
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(C)c2)cs1
InChIKey: MEKFQRDWXPJRHC-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 345.52, ALogP 4.85, HBA 5, HBD 2, PSA 62.76, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO
InChIKey: ILMNSCQOSGKTNZ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Compound was tested for inhibition of S-adenosyl homocysteine (SAH) hydrolase. 
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 265.23, ALogP -1.32, HBA 9, HBD 2, PSA 133.22, QED 0.61