lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: LAGUWJUZJRIYRI-WMEOFMBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.66, ALogP 0.91, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)Cc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: GCVBPQLBRDOZKS-JVUMBYKBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 525.64, ALogP 0.52, HBA 7, HBD 4, PSA 161.58, QED 0.15
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br
InChIKey: WWEKHDAAECLWTK-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was tested for inhibitory activity against recombinant Protein-tyrosine phosphatase 1B (human). 
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 695.2, ALogP 9.77, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): CN(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CCCN1CCCC1
InChIKey: VQIKUQLDRFQUEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.41, ALogP 4.28, HBA 3, HBD 0, PSA 9.72, QED 0.56
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GVQANTPXHISKAG-PSWAGMNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 470.61, ALogP 2.11, HBA 6, HBD 6, PSA 150.7, QED 0.22
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12O
InChIKey: PTHBSSNXRLOPJH-PYCFMQQDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.47, ALogP 2.56, HBA 5, HBD 3, PSA 74.08, QED 0.72
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1
InChIKey: RUXDECGPQUKIBN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.21, ALogP 4.22, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1cc(CCNCC(O)CO/N=C2/c3cc(F)ccc3C3CCCCC23OC)cc(OC)c1
InChIKey: DQAREIHZOIODGI-BXVZCJGGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 3.81, HBA 7, HBD 2, PSA 81.54, QED 0.37
Compound (SMILES): COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
InChIKey: WUVVOAPMLQTLBJ-NRFANRHFSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 491.61, ALogP 3.57, HBA 7, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3C(F)(F)F)CC(=O)N21)C(=O)c1nccs1
InChIKey: URNLSCCWWKUSQB-SPFPWHRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 607.66, ALogP 1.93, HBA 7, HBD 4, PSA 161.58, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: RBWUMQWKDAKXDV-JGJJZIBLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 880.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: ZPMVKNYOOOYGCO-VJVHPBAHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 852.84
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: BUBWRIVYXMCTAG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.41, ALogP 4.89, HBA 3, HBD 1, PSA 24.5, QED 0.66
Compound (SMILES): Fc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1
InChIKey: LEPMWVSFBIGRRP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.4, ALogP 5.03, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](O)Cc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: KPBDRMQYVCVFCA-GFDAQUBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 555.66, ALogP -0.12, HBA 8, HBD 5, PSA 181.81, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccn3)CC(=O)N21)C(=O)c1nccs1
InChIKey: AJJAHJOZKFYTTO-JVUMBYKBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.65, ALogP 0.3, HBA 8, HBD 4, PSA 174.47, QED 0.14
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC(=O)N21)C(=O)c1nccs1
InChIKey: CKOOAUGBMGMXTB-OFQXOLIOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 593.71, ALogP 0.12, HBA 8, HBD 5, PSA 205.89, QED 0.09
Compound (SMILES): COc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1
InChIKey: XMAPNFVXGZVZLY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2Cl)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: ZVICQCCUPPVYMV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.85, ALogP 5.54, HBA 3, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: BOOMNQMMZXXWGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was tested for inhibitory activity against recombinant Protein-tyrosine phosphatase 1B (human). 
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): O=P(O)(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: GDRABJKREORCGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was tested for inhibitory activity against recombinant Protein-tyrosine phosphatase 1B (human). 
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 657.11, ALogP 8.68, HBA 3, HBD 2, PSA 66.76, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: XNDDFGCHFYFKSW-PSWAGMNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 using [3H]DPDPE in rat brain P2 synaptosomal preparation
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 470.61, ALogP 1.78, HBA 6, HBD 6, PSA 150.7, QED 0.28
Compound (SMILES): COc1cc(CCNCC(O)CO/N=C2/c3ccccc3C3CCCCCCCCCC23OC)cc(OC)c1
InChIKey: FHOXRZJXJBGHFO-NMSHJFGGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.73, ALogP 5.62, HBA 7, HBD 2, PSA 81.54, QED 0.29
Compound (SMILES): COC12CCCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)C
InChIKey: PBSONSFVCGCTGW-ATJXCDBQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.5, ALogP 3.21, HBA 5, HBD 2, PSA 63.08, QED 0.73
Compound (SMILES): Fc1cc(F)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: DXBWGWOQIAHGKG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.39, ALogP 3.13, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(C)(C)C)c1
InChIKey: SKFQAUXRVOPVSQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.63, ALogP 5.44, HBA 3, HBD 1, PSA 24.5, QED 0.69
Compound (SMILES): Cc1cc(C)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: KMWRUIFFHQONSY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.47, ALogP 3.47, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Cc1onc(O)c1CCC(N)C(=O)O
InChIKey: NZDIZJGEDFARSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effect on Metabotropic glutamate receptor 6
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(F)c2)n2cnnc2)cc1
InChIKey: OGRKPLYJRPUOMJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1-beta-3H]-androstenedione binding to Cytochrome P450 19A1 of JEG-3 human placental carcinoma cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.38, ALogP 1.34, HBA 8, HBD 1, PSA 127.13, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3nc(Nc4ccccc4)nc(Nc4cc(C)c(/N=N/c5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(O)c56)cc4OC)n3)ccc2c1O
InChIKey: WCUQJAMKDBWCOW-NQOGYPPHSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressing cells at 50 uM by SPR analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1089.09
Compound (SMILES): COC12CCCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)(C)C
InChIKey: KGBHNPXZAFAXGI-GFMRDNFCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.53, ALogP 3.6, HBA 5, HBD 2, PSA 63.08, QED 0.75
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3ccccc3n2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BKAIDULGUXNMAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.46, ALogP 3.76, HBA 6, HBD 0, PSA 82.56, QED 0.61
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3[nH]ccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: QXPOHFKFFDZLPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGE-2 production in CHO cells expressing human COX-2.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.45, ALogP 3.7, HBA 5, HBD 1, PSA 85.46, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc4ccccc34)CCC12
InChIKey: XOIXQAQAVFEYCG-BDDLEYSBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 442.6, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): Brc1cc(I)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: LDTPAEBAUHEXMI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 501.21, ALogP 4.22, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): Fc1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: CWXSJSDJJDAMBU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 382.4, ALogP 4.01, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](CF)NC[C@@H]1O
InChIKey: GRCJBMPQQMMCPE-JGWLITMVSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on yeast alpha Glucosidase at pH 6.0
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 165.16, ALogP -1.99, HBA 4, HBD 4, PSA 72.72, QED 0.36
Compound (SMILES): CCC(O)[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BBVGWVBGOXTUDE-XUQKIGAKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive Inhibition constant on Asp. Wentii beta Glucosidase at pH 5.0
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): OC1CCN2C[C@H](O)[C@@H](O)[C@H](O)C12
InChIKey: JDVVGAQPNNXQDW-SHIRPBDBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive Inhibition constant on Asp. Wentii beta Glucosidase at pH 5.0
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KHIXYXLODHULIH-LKOQSZQXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Competitive binding affinity against Growth factor receptor bound protein 2 was assessed using SHC(pTyr-317) phospopeptide in biacore surface plasmon resonance (SPR) method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1017.22
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XRLGKMHNCUYAQL-FOMUXWDSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Competitive binding affinity against Growth factor receptor bound protein 2 was assessed using SHC(pTyr-317) phospopeptide in biacore surface plasmon resonance (SPR) method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1033.22
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XRLGKMHNCUYAQL-ZASFAMSOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Competitive binding affinity against Growth factor receptor bound protein 2 was assessed using SHC(pTyr-317) phospopeptide in biacore surface plasmon resonance (SPR) method
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1033.22
Compound (SMILES): Clc1cccc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: OZEMABLVUYGXRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.86, ALogP 3.5, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)n3ccc4ccccc43)CCC12
InChIKey: ZKJLGJLBCWOCRC-TYRNGOFNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.57, ALogP 5.19, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1cc(CCNCC(O)CO/N=C2/c3ccccc3C3CCCCCC23OC)cc(OC)c1
InChIKey: YZZKNWDYPFABEZ-IKPAITLHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.62, ALogP 4.06, HBA 7, HBD 2, PSA 81.54, QED 0.37
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)c3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: PLVQYGUXUOUVFA-RGBJRUIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.61, ALogP 0.59, HBA 7, HBD 4, PSA 161.58, QED 0.17
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Br)cc2)n2cnnc2)cc1
InChIKey: GGPPBTSXFROGAE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1-beta-3H]-androstenedione binding to Cytochrome P450 19A1 of JEG-3 human placental carcinoma cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.21, ALogP 3.38, HBA 5, HBD 0, PSA 57.74, QED 0.72
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1
InChIKey: GHDKYBCUDPSXGJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1-beta-3H]-androstenedione binding to Cytochrome P450 19A1 of JEG-3 human placental carcinoma cells
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 449.29, ALogP 1.96, HBA 8, HBD 1, PSA 127.13, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1C(OC)OC
InChIKey: BPFFROYMJAEJNU-XDJHFCHBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.45, ALogP 3.48, HBA 7, HBD 1, PSA 86.58, QED 0.42
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIKey: VGVRPFIJEJYOFN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.89, ALogP 4.01, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): CCCC1C(C(=O)OCC)=C(c2ccccc2)N=C(C)/C1=C(/O)SCC
InChIKey: DQAPCAIOIAMAQE-HEHNFIMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.52, ALogP 5.37, HBA 5, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCCOC)C1CC
InChIKey: UPBZNJWOOZUKLW-HEHNFIMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 389.52, ALogP 4.61, HBA 6, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): C=C(C)CN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: RBFSGWDVCZCZKJ-AWVRMFGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 463.67, ALogP 5.24, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): COC12CCCCC1c1ccc(F)cc1/C2=N/OCC(O)CNC(C)(C)C
InChIKey: HRBIWFBRCHMSNN-CLCOLTQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 378.49, ALogP 3.35, HBA 5, HBD 2, PSA 63.08, QED 0.75
Compound (SMILES): COC12CCCCC1c1ccc(F)cc1/C2=N/OCC(O)CNC(C)C
InChIKey: SVPMSLCMQRNYTK-NMWGTECJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.46, ALogP 2.96, HBA 5, HBD 2, PSA 63.08, QED 0.73
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)C(C)=O
InChIKey: UGLHVWLPNYTJDX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 227.26, ALogP 0.52, HBA 4, HBD 0, PSA 63.68, QED 0.52
Compound (SMILES): Fc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1F
InChIKey: ZORXDXJSPINJEQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.39, ALogP 5.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccc(Cl)c(Cl)c2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: WBWPKPCFEIYLFZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 501.3, ALogP 6.19, HBA 3, HBD 1, PSA 24.5, QED 0.48
Compound (SMILES): COc1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIKey: DUIQFDGXLYKCSP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): Brc1cc(Br)cc(COC[C@H](c2ccccc2)N2CCNCC2)c1
InChIKey: PYALTOQQRPEMLM-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 454.21, ALogP 4.37, HBA 3, HBD 1, PSA 24.5, QED 0.7
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)C3Cc4ccccc4CN3)CC(=O)N21)C(=O)c1nccs1
InChIKey: TVPBMEFOUZJGDP-HAMDTZRPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 566.69, ALogP -0.01, HBA 8, HBD 5, PSA 173.61, QED 0.12
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1
InChIKey: FFEGGMQPNANNRK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1-beta-3H]-androstenedione binding to Cytochrome P450 19A1 of JEG-3 human placental carcinoma cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 404.84, ALogP 1.86, HBA 8, HBD 1, PSA 127.13, QED 0.66
Compound (SMILES): COc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1
InChIKey: ALMACYDZFBMGOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration against Metabotropic glutamate receptor 2
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.45, ALogP 4.78, HBA 5, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UMYBZVYPQATGDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.49, ALogP 3.1, HBA 5, HBD 2, PSA 102.15, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)OCc1ccc(S(N)(=O)=O)cc1
InChIKey: MSITXBOMUACCFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.42, ALogP 2.59, HBA 4, HBD 1, PSA 86.46, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc(OC)c1OC
InChIKey: VKCYYRCBSOAUCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.4, ALogP 0.46, HBA 9, HBD 2, PSA 142.73, QED 0.69
Compound (SMILES): C=CCc1ccc(O)c(O)c1
InChIKey: FHEHIXJLCWUPCZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric acid formation using xanthine as substrate after 4 mins by UV-Vis spectrophotometric assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 150.18, ALogP 1.83, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1)C(C)C
InChIKey: QHOUVKREXGQEMQ-GGSJOBSKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 824.78
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(C(=O)CCCCC(=O)OCC)CCN1C(=O)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: WPUFKHZZOQZYIE-GFMLHKOCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 754.92, ALogP 3.2, HBA 10, HBD 3, PSA 173.04, QED 0.12
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1ccc(OC(C)C)cc1
InChIKey: AKVZEGQZNSIHRP-MMNUTDDKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 732.92, ALogP 4.61, HBA 9, HBD 3, PSA 138.9, QED 0.15
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3C4C=CC(C4)C3C(=O)O)cc2)s1
InChIKey: XPZCWRLFOWPBIA-HPJYBOFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 499.55, ALogP 0.45, HBA 9, HBD 4, PSA 198.51, QED 0.39
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)COc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: IKQMHFZHDASAJP-NMBLWERJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.63, ALogP 0.35, HBA 8, HBD 4, PSA 170.81, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCOc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: XDGJULCHQKKSJH-SPFPWHRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 555.66, ALogP 0.74, HBA 8, HBD 4, PSA 170.81, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCC3CCCCC3)CC(=O)N21)C(=O)c1nccs1
InChIKey: IPRMMWZUWRDBFS-WMEOFMBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 545.71, ALogP 1.64, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: XZHMLIMCTLTOMQ-YSTUSHMSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 553.69, ALogP 1.3, HBA 7, HBD 4, PSA 161.58, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CC)C[C@@H]2C)cc1
InChIKey: WOKXXDOVJYUDJG-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.63, ALogP 4.68, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CCCc3ccccc3)C[C@@H]2C)cc1
InChIKey: FBWUFLYPVWIVGR-OEYLZLLESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 527.75, ALogP 6.29, HBA 4, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): CCCC(CCC)C(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: OKUGOWHNAVWQSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.93, ALogP 1.79, HBA 5, HBD 3, PSA 149.42, QED 0.6
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCCC12O
InChIKey: BSWNEOMXEKHLHU-NMWGTECJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 360.5, ALogP 2.95, HBA 5, HBD 3, PSA 74.08, QED 0.71
Compound (SMILES): CC(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12OCCO
InChIKey: JCKXVEUXCSAQME-ATJXCDBQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 2.19, HBA 6, HBD 3, PSA 83.31, QED 0.58
Compound (SMILES): Fc1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIKey: CSQCMKYFLRHQKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.4, ALogP 5.03, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCC)C1CC
InChIKey: XRXAVFJTJSFNTQ-CAPFRKAQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.49, ALogP 4.98, HBA 5, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: QNLHGXMASWFCEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 424.3, ALogP 3.09, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CN(Cc2ccc(-c3ccccc3)cc2)CCN1C(=O)CC(CN)c1ccc(Cl)cc1
InChIKey: MOQHJLOTQRZQSC-RNHWMMEHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 752.4, ALogP 5.94, HBA 6, HBD 4, PSA 128, QED 0.09
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3F)CC(=O)N21)C(=O)c1nccs1
InChIKey: SXFCNSXJKMQFFK-SPFPWHRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 557.65, ALogP 1.05, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): CCCCCCCCCCc1ccc2[nH]cc(CCN)c2c1
InChIKey: TYGFQVPXFAQMRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 300.49, ALogP 5.35, HBA 1, HBD 2, PSA 41.81, QED 0.54
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc4ccccc4c3)CCC12
InChIKey: QLQCYZKRLUWPPE-NNVWIAQFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 442.6, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(O)cc3)CCC12
InChIKey: HMUJTAJHDZMXNI-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 408.54, ALogP 4.24, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CCc3ccccc3)C[C@@H]2C)cc1
InChIKey: MYPRPKLBINTPDI-SZZWIKJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 513.73, ALogP 5.9, HBA 4, HBD 0, PSA 36.02, QED 0.34
Compound (SMILES): COC12CCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)C
InChIKey: QXWOLZPRHPZYCQ-QOCHGBHMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig trachea(IT)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.47, ALogP 2.82, HBA 5, HBD 2, PSA 63.08, QED 0.75
Compound (SMILES): Brc1cc(Br)cc(COC[C@@H](c2ccccc2)N2CCNCC2)c1
InChIKey: PYALTOQQRPEMLM-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 454.21, ALogP 4.37, HBA 3, HBD 1, PSA 24.5, QED 0.7
Compound (SMILES): Clc1cc(Cl)cc(COC[C@@H](c2ccccc2)N2CCNCC2)c1
InChIKey: PYMMFZHBPNJQOD-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.3, ALogP 4.16, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): COc1c(Br)cc(Br)cc1COCC(c1ccccc1)N1CCNCC1
InChIKey: SSSMQSQCNAOVLJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.23, ALogP 4.38, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1
InChIKey: ZUIAYJWBCLHMLH-UALAUUDGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 499.7, ALogP 5.86, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): C/C=C/CN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: OJPFIPOLKOXOHF-WRWAYZGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 463.67, ALogP 5.24, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CCCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: CDSSCUZXBPIMBD-YSTUSHMSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.68, ALogP 1.38, HBA 7, HBD 4, PSA 144.51, QED 0.14
Compound (SMILES): CC(C)c1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1
InChIKey: PKAFUPCGJKCHLU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.49, ALogP 6.01, HBA 3, HBD 1, PSA 24.5, QED 0.5
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FNICBGZPBTURDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory effect on human carbonic anhydrase I
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.4, ALogP 0.29, HBA 7, HBD 2, PSA 132.11, QED 0.83
Compound (SMILES): COc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1
InChIKey: FSEPNMHZPYCNIX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: DFLDWAZRXNATBE-OPEKNORGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): CC(C)(C)NCC(O)COc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: IIRVBYOIXYNPRC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.
Measurement: Kd > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.3, ALogP 2.49, HBA 6, HBD 4, PSA 77.91, QED 0.61
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(OC(C)C2=NCCN2)c(Cl)c1
InChIKey: SJVFSIQHUZNKAD-RPPGKUMJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The compound was tested for alpha-adrenergic activity against Alpha-1 adrenergic receptor from rat aorta.
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.39, ALogP 3.25, HBA 7, HBD 3, PSA 87.47, QED 0.4
Compound (SMILES): CC(C)(C)NCC(O)COCC1CN=C(Nc2c(Cl)cccc2Cl)N1
InChIKey: XOVQKTDCYQAFMK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria
Measurement: Kd = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 389.33, ALogP 2.5, HBA 6, HBD 4, PSA 77.91, QED 0.58
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCCN1CCN(c2ccccn2)CC1
InChIKey: GECKXGAYBCMYGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.55, ALogP 2.84, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): CCCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: PKDPPGRNXLDXPE-STZFKDTASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CC1(C)CC(C(=O)Nc2c(Cl)cccc2Cl)C(=O)C2OC21
InChIKey: RNPZBNBGFWAMBA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 328.2, ALogP 3.31, HBA 3, HBD 1, PSA 58.7, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1/CC(CO)(COC(C)=O)OC1=O
InChIKey: HRDMQXHVDZIOGQ-DFBDJOIZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of phorbol 12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.63, ALogP 6.19, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CCCCCCCC/C=C1/CC([C@H](CO)OC(=O)CCCCCCCC)OC1=O
InChIKey: WAXUSWRZNQYUAJ-UJBXMFPWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 1.758 nM (pChEMBL 8.760000228881836)
Descriptors: MW 410.6, ALogP 5.63, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(-c2ccccc2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: DAVZLVYISUEAQE-GQDBRDKRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 928.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Oc2ccccc2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: DXPGMMXRSXDODO-DSUVQJOGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 944.93
Compound (SMILES): CC(C)c1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: SQFZQANUUQNKOW-RJKVPWIASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 894.92
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCSc2ccccc2)C1C
InChIKey: DQLTVNNYTKSQMI-VLGSPTGOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 15.09 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.46, ALogP 4.12, HBA 6, HBD 1, PSA 68.12, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)nc2cccc(F)c2c1N
InChIKey: IUZLUPKKYDAWNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 248.26, ALogP 2.44, HBA 4, HBD 1, PSA 65.21, QED 0.83
Compound (SMILES): Cc1nc2cccc(F)c2c(N)c1CN
InChIKey: DXBPQTURQLXETO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 205.24, ALogP 1.72, HBA 3, HBD 2, PSA 64.93, QED 0.74
Compound (SMILES): CCCCCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: DDCCNOAVZJCVOM-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 479.71, ALogP 5.85, HBA 4, HBD 0, PSA 36.02, QED 0.38