jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulatory activity in BALB/c mouse B cells assessed as induction of cell proliferation at 0 ug/ml after 3 days by [3H]-thymidine incorporation assay relative to Pam3CAG
- Assay organism: Mus musculus
- Assay cell type: B
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2011427
- Molecule type: Small molecule
- Molecular weight: 877.28
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 207.1
- LogP: 7.4
- Rotatable bonds: 41
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.03

## 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: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCO[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2011426
- Molecule type: Small molecule
- Molecular weight: 877.28
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 207.1
- LogP: 7.4
- Rotatable bonds: 42
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced IL-10 release at 0.5 to 100 ug/ml incubated for 4 hrs prior to LPS challenge measured after 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL2385208
- Molecule type: Small molecule
- Molecular weight: 504.71
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.22
- LogP: 4.15
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.36

## 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: C[C@]1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]2CC[C@]13C
- Properties:
- ChEMBL ID: CHEMBL2385207
- Molecule type: Small molecule
- Molecular weight: 666.85
- Heavy atoms: 47
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 197.37
- LogP: 1.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EBV replication in Daudi cells by VCA ELISA
- Assay organism: Human gammaherpesvirus 4
- Assay cell type: Daudi
- Target name: Human gammaherpesvirus 4
- Target type: ORGANISM
- Target organism: Human gammaherpesvirus 4

## Reference Molecule A
- Canonical SMILES: Cc1cn(/C=C2/CC2(F)CO)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL376591
- Molecule type: Small molecule
- Molecular weight: 226.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.09
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 51700; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2/C=C1\CC1(F)CO
- Properties:
- ChEMBL ID: CHEMBL375155
- Molecule type: Small molecule
- Molecular weight: 235.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 0.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equilibrium dissociation constant after 60 mins by fluorescence anisotropy assay
- Assay organism: Homo sapiens
- Target name: Keap1/Nrf2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/N=C2/S/C(=C\c3c(C)n(CC(=O)O)c4ccccc34)C(=O)N2C)cc1
- Properties:
- ChEMBL ID: CHEMBL3235899
- Molecule type: Small molecule
- Molecular weight: 419.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.9
- LogP: 4.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 35400; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1540929
- Molecule type: Small molecule
- Molecular weight: 428.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.2
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on ephithelial-mesenchymal transition in human PC3 cell assessed as decrease in E-cadherin expression at 48 hrs 0.5 times IC50 treated for every week for 56 days by Western immunoblotting analysis
- 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: COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCN)C3=O
- Properties:
- ChEMBL ID: CHEMBL4092588
- Molecule type: Small molecule
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.07
- LogP: 2.94
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

## 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: COc1ccc(CNCCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCNCc2ccc(OC)c(OC)c2OC)C4=O)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4444654
- Molecule type: Unknown
- Molecular weight: 740.81
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 154.2
- LogP: 4.44
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida parapsilosis ATCC 22019 at 100 ug/ml after 48 hrs by micro broth dilution method
- Assay organism: Candida parapsilosis
- Target name: Candida parapsilosis
- Target type: ORGANISM
- Target organism: Candida parapsilosis

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C(N)=O)[C@H](O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL4441050
- Molecule type: Unknown
- Molecular weight: 507.67
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 147.15
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.43

## 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: C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN2CCN(Cc3ccccc3)CC2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL4572333
- Molecule type: Unknown
- Molecular weight: 691.95
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 123.33
- LogP: 5.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 5 mins in presence of ATP by ELISA method
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NNc1nn2cnnc2c2ccccc12)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5204637
- Molecular weight: 319.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.24
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: O=C(NNc1nn2cnnc2c2ccccc12)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5181360
- Molecular weight: 325.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.24
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against African green monkey Vero 76 cells assessed as reduction in cell viability
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero 76
- Target name: Vero 76
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4228979
- Molecule type: Small molecule
- Molecular weight: 295.3
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 150.54
- LogP: -1.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## 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 Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@H]([C@@H](O)CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4227895
- Molecule type: Small molecule
- Molecular weight: 295.3
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 150.54
- LogP: -1.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293T cells assessed as reduction in cell viability at 10 to 100 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C2OB(O)c3ccc(Cl)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4855048
- Molecule type: Unknown
- Molecular weight: 287.56
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.86

## 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 Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: OB1OC(c2cccs2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4878895
- Molecule type: Unknown
- Molecular weight: 216.07
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.46
- LogP: 1.56
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FGFR Enzymatic Assay (pre-incubated for 10 minutes): In the FGFR Enzymatic Assay after dilution in assay buffer, added to the plate and pre-incubated for 5 to 10 minutes.
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cncc(Cl)c4)cc3C3(CC3)C2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL6035099
- Molecular weight: 457.86
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.55
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 115; units nM; pChEMBL 6.94; comment 745955

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(c3ccc4c(c3)C(=O)N(C)C4)C2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL6062239
- Molecular weight: 560.56
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.03
- LogP: 4.95
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against spermine synthase
- Target name: Spermine synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL330673
- Molecule type: Small molecule
- Molecular weight: 425.56
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 171.35
- LogP: -0
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: NCCCNCCCCCC(CCN)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL315995
- Molecule type: Small molecule
- Molecular weight: 482.66
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 183.38
- LogP: -0.02
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cardiotoxicity in human iPSC-CM assessed as calcium transients at 0.1 uM by CTCM assay
- Assay organism: Homo sapiens
- Assay cell type: iPSC-CM
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
- Properties:
- ChEMBL ID: CHEMBL5402764
- Molecular weight: 757.33
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.57
- LogP: 7.3
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## 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 Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
- Properties:
- ChEMBL ID: CHEMBL5400376
- Molecular weight: 746.3
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.56
- LogP: 7.66
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CDK9 55 kDa degradation in human U2932 cells at 500 nM incubated for 12 hrs in presence of 5,7-Dihydroxy-4-methylcoumarin by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: U2932
- Target name: Cyclin-dependent kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2cc(O)cc(OCCCCCN3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL5406266
- Molecular weight: 640.83
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 130.93
- LogP: 6.74
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## 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(=O)oc2cc(OCCCN3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL5416120
- Molecular weight: 612.77
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 130.93
- LogP: 5.96
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(Nc2nccc(-c3c(C(F)(F)F)nc4ccccn34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1079858
- Molecule type: Small molecule
- Molecular weight: 423.32
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 5.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1081947
- Molecule type: Small molecule
- Molecular weight: 369.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 4.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 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: COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4070118
- Molecule type: Small molecule
- Molecular weight: 511.96
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.32
- LogP: 5.29
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4530; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.09