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: Inhibition of Protein kinase C zeta
- Assay organism: Homo sapiens
- Target name: Protein kinase C zeta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL431955
- Molecule type: Small molecule
- Molecular weight: 551.5
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 210.92
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL67716
- Molecule type: Small molecule
- Molecular weight: 537.48
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 210.92
- LogP: 1.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in ip dosed Wistar rat assessed as 5-(4'-fluorophenyl)-5-(4'-hydroxyphenyl)hydantoin level in urine up to 96 hrs by GC-MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Urine
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1[N-]C(=O)C(c2ccccc2)(c2ccc(F)cc2)N1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3230192
- Molecule type: Small molecule
- Molecular weight: 292.24
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.27
- LogP: -0.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.61

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccc(F)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL3230191
- Molecule type: Small molecule
- Molecular weight: 270.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human P2Y14 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: P2Y purinoceptor 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4849188
- Molecule type: Unknown
- Molecular weight: 639.02
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 215.09
- LogP: 0.84
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16600; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4877929
- Molecule type: Unknown
- Molecular weight: 604.58
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 215.09
- LogP: 0.19
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferation activity against human HeLa cells assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
- Properties:
- ChEMBL ID: CHEMBL4753109
- Molecule type: Unknown
- Molecular weight: 471.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.93
- LogP: 5.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22750; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3c2CSCC3)c1
- Properties:
- ChEMBL ID: CHEMBL4750261
- Molecule type: Unknown
- Molecular weight: 408.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.96
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Proteasome subunit alpha type-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 8.4; units nM; pChEMBL 8.08

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HIV-1 RNA dependent DNA polymerase activity incubated for 30 mins by multilabel counter plate reader method
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nn(C(=O)c2ccccc2)c(N)c1C(=S)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5396810
- Molecular weight: 371.85
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 98.96
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2c[nH]/c(=N\N=C3/C(=O)Nc4ccccc43)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5418820
- Molecular weight: 345.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.4
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum Dd2 by SYBR green method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC1=C(Cc2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5175883
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human androgen receptor expressed in CV1 cells
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
- Properties:
- ChEMBL ID: CHEMBL3706906
- Molecule type: Small molecule
- Molecular weight: 256.23
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 44.89
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## 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: O=c1cc(C(F)(F)F)c2ccc(NCC(F)(F)F)cc2o1
- Properties:
- ChEMBL ID: CHEMBL3706904
- Molecule type: Small molecule
- Molecular weight: 311.18
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.24
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SF-268 cells by cell titer-glow assay
- Assay organism: Homo sapiens
- Assay cell type: SF-268
- Target name: SF-268
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN(OC)C1O[C@@H]3OC(=O)[C@@H](O)[C@@H]3[C@@H]1O)CC2
- Properties:
- ChEMBL ID: CHEMBL4740316
- Molecule type: Unknown
- Molecular weight: 602.59
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 171.55
- LogP: 0.29
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.26

## 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 IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CN(OC)C1C[C@H](O)[C@H](O)[C@@H](C)O1)CC2
- Properties:
- ChEMBL ID: CHEMBL4778739
- Molecule type: Unknown
- Molecular weight: 574.63
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 145.25
- LogP: 1.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Macacine herpesvirus 1 isolate A4 infected in african green monkey Vero cells by plaque reduction assay
- Assay organism: Macacine alphaherpesvirus 1
- Assay cell type: Vero
- Target name: Macacine alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Macacine alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19300; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis
- Assay organism: Escherichia coli
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc(O)c5)n(-c5cccc(I)c5)c4=S)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2313964
- Molecule type: Small molecule
- Molecular weight: 738.58
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.76
- LogP: 5.65
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9780; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc(O)c5)n(-c5cc(Cl)cc(Cl)c5)c4=S)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2313966
- Molecule type: Small molecule
- Molecular weight: 681.58
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.76
- LogP: 6.35
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse Colon 38 cells implanted in iv dosed C57BL/6 mouse administered as single dose
- Assay organism: Mus musculus
- Assay cell type: MC-38
- Target name: MC-38
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(N/N=C2\CCCc3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL593919
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.69
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## 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=C1/C(=N/Nc2ccccc2)CCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL593920
- Molecule type: Small molecule
- Molecular weight: 264.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.46
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP3K10
- Target name: Mitogen-activated protein kinase kinase kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
- Properties:
- ChEMBL ID: CHEMBL259084
- Preferred name: MLN-8054
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 476.87
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.47
- LogP: 5.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## 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 Ki; relation >; value 3162.28; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL574738
- Preferred name: AST-487
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 529.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 94.65
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4D7 (unknown origin)
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC1CCCC1)CC(Cc1ccncc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5174383
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OCCN1CCCCC1)C(=O)C(Cc1cccnc1)C2
- Properties:
- ChEMBL ID: CHEMBL5193506
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.66
- LogP: 3.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c2sc3ccccc3n2c1-c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2037141
- Molecule type: Small molecule
- Molecular weight: 515.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.07
- LogP: 6.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29560; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: CCNC(=O)OCc1c(COC(=O)NCC)c2sc3ccccc3n2c1-c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2037073
- Molecule type: Small molecule
- Molecular weight: 487.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.07
- LogP: 5.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.71