jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative logarithm of antagonist concentration that requires doubling of antagonist concentration to induce original agonist response
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1795717
- Molecule type: Protein
- Molecular weight: 1104.33
- Heavy atoms: 77
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 411.19
- LogP: -1.69
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 75.86; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2369466
- Molecule type: Protein
- Molecular weight: 1088.32
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 15
- TPSA: 361.32
- LogP: -0.68
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit human cytomegalovirus HCMV-AD169 in antiviralplaque reduction assay
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cccnc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL341583
- Molecule type: Small molecule
- Molecular weight: 532.67
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.74
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL342871
- Molecule type: Small molecule
- Molecular weight: 603.75
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.15
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as increase in channel currents at 30 uM at -60 mV holding potential by two electrode voltage clamp assay
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor; alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL4527740
- Molecule type: Unknown
- Molecular weight: 398.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.05
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4441937
- Molecule type: Unknown
- Molecular weight: 416.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.05
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Cyclin-dependent kinase 2/cyclin E1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn3c(N)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4747714
- Molecule type: Unknown
- Molecular weight: 447.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 190.9
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b/3a NS5A infected in human Huh-7 cells by phenotypic assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2023898
- Preferred name: DACLATASVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 738.89
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 174.64
- LogP: 6.22
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.1; units nM; pChEMBL 9.98

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2cccc(-c3c4c(c(-c5cccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)c5)c5c3C(C)(C)CC5)C(C)(C)CC4)c2)[nH]1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5197893
- Molecular weight: 1019.26
- Heavy atoms: 76
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 174.64
- LogP: 11.77
- Rotatable bonds: 12
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 10.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cPLA2alpha
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(N)=O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL204302
- Molecule type: Small molecule
- Molecular weight: 420.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.32
- LogP: 5.29
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL205892
- Molecule type: Small molecule
- Molecular weight: 421.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 5.89
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to protect human T-lymphocytic cells against the cytopathogenicity of HIV-2
- Assay organism: Human immunodeficiency virus 2
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H]1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)OC(C)(C)C)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c1cc(O)c(CN1CCN(Cc3ccc(-c4ccccc4)cc3)CC1)c2O
- Properties:
- ChEMBL ID: CHEMBL415792
- Molecule type: Small molecule
- Molecular weight: 1487.03
- Heavy atoms: 107
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 20
- TPSA: 422.65
- LogP: 6.04
- Rotatable bonds: 13
- Ring count: 13
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)C1NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C(O)C(NC1=O)C(=O)N[C@H]2C(=O)NCCCN(C)C)NC(=O)C(N)c1ccc(O)c(c1)Oc1cc(O)cc4c1
- Properties:
- ChEMBL ID: CHEMBL406634
- Molecule type: Small molecule
- Molecular weight: 1452.41
- Heavy atoms: 103
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 20
- TPSA: 414.29
- LogP: 8.2
- Rotatable bonds: 16
- Ring count: 13
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Anisotropy Assay: Compounds for galectins were determined by a fluorescence anisotropy assay where the compound was used as an inhibitor of the interaction between galectin and a fluorescein tagged saccharide probe.
- Assay organism: Homo sapiens
- Target name: Galectin-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCC1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)C(O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL6053930
- Molecular weight: 493.37
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 113.52
- LogP: 2.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10000; units nM; pChEMBL 5; comment 1029882

## Query Molecule B
- Canonical SMILES: OCC1O[C@H](Sc2cncc(Cl)c2)C(O)[C@@H](n2cc(-c3nccs3)nn2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5951041
- Molecular weight: 441.92
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 126.41
- LogP: 1.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Caco2 cells incubated for 48 hrs by Hoechst 3342 dye staining based assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c1c(C)n[nH]c(=O)c1n2Cc1cccc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL2088675
- Molecule type: Small molecule
- Molecular weight: 344.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.7
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c(=O)c2[nH]c3ccc(F)cc3c12
- Properties:
- ChEMBL ID: CHEMBL2088658
- Molecule type: Small molecule
- Molecular weight: 217.2
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.54
- LogP: 1.85
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 Q41R mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL501849
- Preferred name: SIMEPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 749.96
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 156.89
- LogP: 5.25
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL297884
- Preferred name: CILUPREVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 774.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against adriamycin resistant human MCF7 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccccc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL405615
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL260505
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against ring stage of Plasmodium falciparum 3D7 infected in erythrocytes assessed as [3H]-hypoxanthine incorporation after 48 hrs by liquid scintillation counting analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2436437
- Molecule type: Small molecule
- Molecular weight: 708.89
- Heavy atoms: 50
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 203.44
- LogP: 1.94
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HPL1D cells incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HPL1D
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)C(c2ccc(OC(F)(F)F)cc2)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5396997
- Molecular weight: 597.66
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 79.82
- LogP: 5.98
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28700; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)C(c2ccc(F)c(Cl)c2)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5437832
- Molecular weight: 566.1
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 70.59
- LogP: 5.87
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against R5 tropic HIV1 HXB2 infected in human TZM-bl cells assessed as inhibition of virus-induced cytopathic effect
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: TZM-bl
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 175; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL2368874
- Molecule type: Protein
- Molecular weight: 2203.41
- Heavy atoms: 158
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 28
- TPSA: 908.9
- LogP: -7.6
- Rotatable bonds: 64
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.35