jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C)cc(O)c3C(=O)c3c(O)cc(O)cc31)c1cc(O)cc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL464711
- Molecule type: Small molecule
- Molecular weight: 510.5
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 4.59
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc(O)c3c(c2)[C@H]([C@H]2c4cc(C)cc(O)c4C(=O)c4c(O)cc(O[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]5OC(C)=O)cc42)c2cc(C)cc(O)c2C3=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL501310
- Molecule type: Small molecule
- Molecular weight: 970.93
- Heavy atoms: 70
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 20
- TPSA: 297.64
- LogP: 3.87
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Growth inhibition
- Label type: binary
- Binary semantics: toxic
- Assay description: Growth inhibition was measured against CHO cell line; - indicates >100 uM
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CCNCCCCCCCN
- Properties:
- ChEMBL ID: CHEMBL103880
- Molecule type: Small molecule
- Molecular weight: 158.29
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 1.51
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type Growth inhibition; comment Not toxic

## Query Molecule B
- Canonical SMILES: NCCCCNCCCCN
- Properties:
- ChEMBL ID: CHEMBL36119
- Molecule type: Small molecule
- Molecular weight: 159.28
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 64.07
- LogP: 0.05
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human H460a cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
- Properties:
- ChEMBL ID: CHEMBL1257912
- Molecule type: Small molecule
- Molecular weight: 351.8
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.17
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
- Properties:
- ChEMBL ID: CHEMBL1257911
- Molecule type: Small molecule
- Molecular weight: 309.76
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.09
- LogP: 3.87
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780/CDDP
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)c1no[n+]([O-])c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL299112
- Molecule type: Small molecule
- Molecular weight: 366.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 121.25
- LogP: 0.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2o1
- Properties:
- ChEMBL ID: CHEMBL3358556
- Molecule type: Small molecule
- Molecular weight: 430.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 135.78
- LogP: 1.7
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to gamma (312-324) epitope of human fibrinogen by Biacore X system
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL453532
- Molecule type: Protein
- Molecular weight: 416.48
- Heavy atoms: 29
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 252.53
- LogP: -3.36
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 34400; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL468750
- Molecule type: Protein
- Molecular weight: 687.76
- Heavy atoms: 48
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 11
- TPSA: 409.93
- LogP: -5.66
- Rotatable bonds: 25
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Zika virus MR766 infected in African green monkey Vero cells by plaque assay
- Assay organism: Zika virus
- Assay cell type: Vero
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL7568
- Preferred name: QUINACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.97
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.97
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2270; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
- Properties:
- ChEMBL ID: CHEMBL147806
- Preferred name: GSK-369796
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 355.87
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 57.18
- LogP: 5.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
- Assay organism: Drosophila melanogaster
- Target name: Ecdysone receptor
- Target type: PROTEIN COMPLEX
- Target organism: Drosophila melanogaster

## Reference Molecule A
- Canonical SMILES: CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2286739
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.55
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1096.48; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL2286736
- Molecule type: Small molecule
- Molecular weight: 314.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aurora B kinase
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL2012409
- Molecule type: Small molecule
- Molecular weight: 421.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.1
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL2012413
- Molecule type: Small molecule
- Molecular weight: 421.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.1
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human LNCaP cells harbouring HiBit tagged AR assessed as reduction in cell viability measured after 16 hrs by cell titer glo assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc([C@H](C(=O)N2C[C@H](S(=O)(=O)F)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#Cc3ccc(C(=O)N[C@H]4C(C)(C)[C@H](Oc5ccc(C#N)c(C(F)(F)F)c5)C4(C)C)cc3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
- Properties:
- ChEMBL ID: CHEMBL5560053
- Molecular weight: 1112.28
- Heavy atoms: 78
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 204.9
- LogP: 9.46
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

## 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: Cc1cc([C@H](C(=O)N2C[C@H](S(=O)(=O)F)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(C#Cc3ccc(C(=O)N[C@H]4C(C)(C)[C@H](Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
- Properties:
- ChEMBL ID: CHEMBL5555109
- Molecular weight: 1078.73
- Heavy atoms: 75
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 204.9
- LogP: 9.1
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of testosterone in plasma of rat at 1 nmol/h, sc measured after 13 days by radioimmunoassay
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL1200775
- Preferred name: LEUPROLIDE ACETATE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1269.47
- Heavy atoms: 91
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 466.34
- LogP: -1.14
- Rotatable bonds: 32
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## 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: CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3086284
- Preferred name: KISS1-305
- Molecule type: Unknown
- Molecular weight: 1165.32
- Heavy atoms: 84
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 15
- TPSA: 458.29
- LogP: -3.08
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome P450 3A2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL301982
- Preferred name: CELASTROL
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.7
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14200; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL5182450
- Molecular weight: 487.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.68
- LogP: 4.16
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Kinesin heavy chain isoform 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL2325418
- Molecule type: Small molecule
- Molecular weight: 373.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 4.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.58

## 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: Cc1cccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2022994
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 LAI with RT Y181C mutation in MT4 cells by EGFP based replication assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)ccc1N(C)c1ccnc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL231582
- Molecule type: Small molecule
- Molecular weight: 366.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.63
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C\C#N)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL231282
- Molecule type: Small molecule
- Molecular weight: 383.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.39
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged STK4 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Serine/threonine-protein kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glypican-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL5568879
- Molecular weight: 2674.15
- Heavy atoms: 191
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 34
- TPSA: 1062.02
- LogP: -2.47
- Rotatable bonds: 83
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL5562632
- Molecular weight: 2243.53
- Heavy atoms: 161
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 25
- TPSA: 760.18
- LogP: 6.13
- Rotatable bonds: 60
- Ring count: 11
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.52