jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome c oxidase subunit 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=Nc1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1254872
- Molecule type: Small molecule
- Molecular weight: 394.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 116.02
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65550; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)cc1C
- Properties:
- ChEMBL ID: CHEMBL4549769
- Molecule type: Unknown
- Molecular weight: 405.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 95.05
- LogP: 3.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro for binding affinity for muscarinic acetylcholine receptors in homogenized rat brain in the presence of [3H]scopolamine.
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL142026
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 2.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.23; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: O=C(OC1CCN(Cc2ccc(F)cc2)C1)C(O)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL141701
- Molecule type: Small molecule
- Molecular weight: 405.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant FAP1 (unknown origin) using pNPP as substrate by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)NCCc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3979554
- Molecule type: Small molecule
- Molecular weight: 556.29
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 5.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)N1c2ccccc2Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3985776
- Molecule type: Small molecule
- Molecular weight: 565.49
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 7.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 assessed as reduction in [3H]-hypoxanthine incorporation preincubated for 24 hrs followed by [3H]-hypoxanthine addition measured after 18 hrs by liquid scintillation counting
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: c1cc([C@H]2CC[C@]3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4085085
- Molecule type: Small molecule
- Molecular weight: 453.62
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: FC1(F)C2CC3CC1CC(C2)C31OO[C@]2(CC[C@@H](c3ccc(OCCN4CCOCC4)cc3)CC2)O1
- Properties:
- ChEMBL ID: CHEMBL4083579
- Molecule type: Small molecule
- Molecular weight: 505.6
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 49.39
- LogP: 5.13
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SUM149PT cells assessed as induction of cell killing incubated for 72 hrs by crystal violet staining based assay
- Assay organism: Homo sapiens
- Assay cell type: SUM149PT
- Target name: SUM149PT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
- Properties:
- ChEMBL ID: CHEMBL259850
- Molecule type: Small molecule
- Molecular weight: 308.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.39
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15190; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL1964644
- Molecule type: Small molecule
- Molecular weight: 278.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.16
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2oc(=O)cc(CSc3nc(NN)c(C#N)c(-c4ccccc4)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4592587
- Molecule type: Unknown
- Molecular weight: 415.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.83
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: Cc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C#N)c(N4CCOCC4)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4556266
- Molecule type: Unknown
- Molecular weight: 470.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 92.25
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of p-Raf-1 activation at 0.1 to 1 nM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL135
- Preferred name: ESTRADIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(OCCN2C(=O)CCC2=O)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5207726
- Molecular weight: 499.48
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.35
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2C[C@@H]1C[C@H]1[C@@H]2[C@@]23C(OC)O[C@@]1(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL4524090
- Molecule type: Unknown
- Molecular weight: 394.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.45
- LogP: 0.96
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Active

## Query Molecule B
- Canonical SMILES: C=C1C(=O)OC2CC1C[C@H]1[C@@H]2[C@@]23C=NC1(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL3422419
- Molecule type: Small molecule
- Molecular weight: 361.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 99.35
- LogP: 1.04
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 24 hrs by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1nnc(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL1096260
- Molecule type: Small molecule
- Molecular weight: 340.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.48
- LogP: 2.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1096262
- Molecule type: Small molecule
- Molecular weight: 273.32
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.45
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 3D7 infected in red blood cells after 96 hrs by SYBR Green I dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Assay cell type: Red blood cell
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NC3CC3)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL528610
- Molecule type: Small molecule
- Molecular weight: 336.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(NC1CC1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL5591009
- Molecular weight: 386.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.61
- LogP: 1.48
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of VGCC in bovine chromaffin cells assessed as reduction in depolarization-evoked Ca2+ current at 1 uM at -80 mV holding potential using 50 millisec depolarization pulses every 20 secs by patch clamp method
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCn1cc(CN2CCCCC2)c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL4578159
- Molecule type: Unknown
- Molecular weight: 349.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.17
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL254348
- Preferred name: GRAMINE
- Molecule type: Small molecule
- Molecular weight: 174.25
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 2.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cn1
- Properties:
- ChEMBL ID: CHEMBL2375956
- Molecule type: Small molecule
- Molecular weight: 439.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 161.13
- LogP: 1.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.11; units nM; pChEMBL 8.39; comment 235136

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC3)c2=O)cn1
- Properties:
- ChEMBL ID: CHEMBL2057727
- Molecule type: Small molecule
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.92
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AP-1 (unknown origin) expressed in mouse JB6 Cl41 cells after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Transcription factor Jun
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H](CC/C=C\CCCCC(=O)CCCCCCC(=O)CC/C=C\CCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)NCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4513374
- Molecule type: Unknown
- Molecular weight: 790
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 209.15
- LogP: 5.64
- Rotatable bonds: 32
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.04

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@H](CC/C=C\CCCCC(=O)CCCCC(=O)CCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)NCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4458106
- Molecule type: Unknown
- Molecular weight: 763.97
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 209.15
- LogP: 5.08
- Rotatable bonds: 31
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV 2 subtype A clinical isolate expressing 10I-17D-40D-43I-46V-66V/A-70R/K protease gene sequence from HIV2 infected patient plasma and PBMC obtained before compound treatment measured after 13 months
- Assay organism: Human immunodeficiency virus 2
- Assay tissue: Plasma
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL114
- Preferred name: SAQUINAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 670.86
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 166.75
- LogP: 3.09
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL116
- Preferred name: AMPRENAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 505.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.19
- LogP: 2.4
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.4