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 human recombinant CDK5
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL2321952
- Molecule type: Small molecule
- Molecular weight: 321.29
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 111.02
- LogP: 2.35
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL2321963
- Molecule type: Small molecule
- Molecular weight: 389.29
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 111.02
- LogP: 3.37
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HUT78 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HuT78
- Target name: HuT78
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C/C(=C/c2oc3ccccc3[n+]2C)N=C2Sc3cc(Cl)ccc3N12.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL606534
- Molecule type: Small molecule
- Molecular weight: 480.33
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 124.86
- LogP: 0.38
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CC1=C/C(=C/c2oc3ccccc3[n+]2C)C(C#N)=C2Sc3ccccc3N12.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL605203
- Molecule type: Small molecule
- Molecular weight: 469.91
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 136.29
- LogP: 0.15
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against rat C6 cells assessed as reduction in cell viability at 25 to 50 uM after 72 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4209409
- Molecule type: Small molecule
- Molecular weight: 593.89
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 10.1
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.12

## 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: CCCCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4213166
- Molecule type: Small molecule
- Molecular weight: 608.86
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.54
- LogP: 10
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of anti-IgM antibody stimulated BTK Tyr223 autophosphorylation in human Ramos cells at 30 nM pre-incubated for 1 hr followed by anti-IgM stimulation for 10 mins by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4216609
- Molecule type: Small molecule
- Molecular weight: 497.53
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.88
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## 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: Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(C3CC3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4213985
- Molecule type: Small molecule
- Molecular weight: 523.57
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.88
- LogP: 4.81
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CSF-1R (unknown origin) using 5' FAM-KKKKEEIYFFF-CONH2 peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
- Assay organism: Homo sapiens
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4847680
- Molecule type: Unknown
- Molecular weight: 390.9
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.12
- LogP: 5.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8560; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1-c1ccc(-c2cnc3cc(-c4cnn(C)c4)ccn23)s1
- Properties:
- ChEMBL ID: CHEMBL4852822
- Molecule type: Unknown
- Molecular weight: 416.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.58
- LogP: 5.15
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle progression at G1/S transition in rat INS-1 832/13 cells assessed as increase in Cdk 4 mRNA expression at 10 uM after 24 hs by qRT-PCR analysis
- Assay organism: Rattus norvegicus
- Assay cell type: INS1(832/13)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1cc(CC=C(C)C)c(O)c2c(=O)c3c(CO)cc(C)cc3oc12
- Properties:
- ChEMBL ID: CHEMBL4753376
- Molecule type: Unknown
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)c1c(C)c(CC=C(C)C)c(O)c2c(=O)c3c(CO)cccc3oc12
- Properties:
- ChEMBL ID: CHEMBL4746802
- Molecule type: Unknown
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Stomach
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1169
- Preferred name: AMINOSALICYLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CC(=O)N1C[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3526603
- Molecule type: Small molecule
- Molecular weight: 175.18
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81
- LogP: -2.07
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of cdc25c protein level in human HeLa cells at 25 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccccc3)c3c(c2OC)OCO3)CCN1C
- Properties:
- ChEMBL ID: CHEMBL3323242
- Molecule type: Small molecule
- Molecular weight: 489.52
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## 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: COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccc(C)cc3)c3c(c2OC)OCO3)CCN1C
- Properties:
- ChEMBL ID: CHEMBL3323243
- Molecule type: Small molecule
- Molecular weight: 503.55
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
- Properties:
- ChEMBL ID: CHEMBL121987
- Preferred name: ACYLFULVENE
- Molecule type: Small molecule
- Molecular weight: 216.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 2.3
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
- Properties:
- ChEMBL ID: CHEMBL118218
- Preferred name: IROFULVEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 246.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 1.67
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ratio
- Label type: binary
- Binary semantics: activity
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCN)c2nccc(C)c2c1.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3252027
- Molecule type: Small molecule
- Molecular weight: 357.35
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 137.93
- LogP: 1.77
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 Ratio; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3142235
- Molecule type: Small molecule
- Molecular weight: 416.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 5.71
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1cc(-c2cccc(CC=C)c2O)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL2018420
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16240; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: C=CCc1cc(Br)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2017171
- Molecule type: Small molecule
- Molecular weight: 359.26
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.29
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stimulation of Amyloid beta (1 to 40) (unknown origin) fibril formation at Abeta:compound ratio of 1:10 after 4 days by Thioflavin-T fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2S(=O)(=O)N1CCCN1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3361262
- Molecule type: Small molecule
- Molecular weight: 399.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.93
- LogP: 2.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## 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: Cc1ccccc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL176892
- Molecule type: Small molecule
- Molecular weight: 171.22
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 0.64
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## 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: C6 cell growth in soft agar with discontinued treatment
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL49120
- Preferred name: PD-0166285
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 512.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.28
- LogP: 5.77
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
- Properties:
- ChEMBL ID: CHEMBL301612
- Molecule type: Small molecule
- Molecular weight: 397.27
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 5.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL274654
- Preferred name: ORANTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 82.19
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL483321
- Preferred name: CP-724714
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 469.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.26
- LogP: 4.95
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-435 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.4; units nM; pChEMBL 8.36

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3ccn(CC(C)C)c23)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4278486
- Molecule type: Small molecule
- Molecular weight: 360.89
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.18
- LogP: 4.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human TE-15 cells expressing NHE5 assessed as inhibition of cell growth incubated for 72 hrs by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: TE-15
- Target name: TE-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL501701
- Preferred name: N,N-HEXAMETHYLENEAMILORIDE
- Molecule type: Small molecule
- Molecular weight: 311.78
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 134.01
- LogP: 0.72
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17900; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
- Properties:
- ChEMBL ID: CHEMBL5565656
- Molecular weight: 343.39
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 154.24
- LogP: 0.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.29