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: Antiproliferative activity against human PC-3 cells at 25 uM measured after 48 hrs by MTT 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: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL254328
- Preferred name: ABIRATERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 349.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 5.4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- 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: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL271227
- Preferred name: ABIRATERONE ACETATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 5.97
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T790M mutant incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ccc(Nc3nc(Nc4ccccc4N(C)S(C)(=O)=O)c4cc[nH]c4n3)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL5641915
- Molecular weight: 538.65
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 109.49
- LogP: 4.12
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 178.2; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5N(C)S(C)(=O)=O)c5cc[nH]c5n4)cc3F)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5646626
- Molecular weight: 607.76
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 112.73
- LogP: 4.2
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3329753
- Molecule type: Small molecule
- Molecular weight: 494.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.56

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)[C@@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3329735
- Molecule type: Small molecule
- Molecular weight: 430.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.92
- LogP: 3.71
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]5-HT radioligand binding against 5-hydroxytryptamine 1 receptor
- Assay organism: Rattus norvegicus
- Target name: Serotonin 1 (5-HT1) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Fc1cccc(N2CCNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL269784
- Molecule type: Small molecule
- Molecular weight: 180.23
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 1.24
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 86.5; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc(N2CCNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL267153
- Molecule type: Small molecule
- Molecular weight: 207.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.41
- LogP: 1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: K
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human recombinant PYK2 (amino acids 420-691) expressed in Escherichia coli, BL21 (DE3) assessed as dissociation rate constant by SPR assay
- Assay organism: Homo sapiens
- Target name: Protein-tyrosine kinase 2-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(CCc4ccc(F)cc4)n3)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL5722991
- Molecular weight: 416.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## 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 K; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4)n3)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL5723008
- Molecular weight: 398.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in mouse L1210 cells assessed as inhibition of caspase-8 activity at CC50 after 4 hrs by fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc3ccccc3c2)CS1
- Properties:
- ChEMBL ID: CHEMBL3087304
- Molecule type: Small molecule
- Molecular weight: 269.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## 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=C1NC(=O)/C(=C/c2ccccc2)CS1
- Properties:
- ChEMBL ID: CHEMBL3087298
- Molecule type: Small molecule
- Molecular weight: 219.26
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Deoxyhypusine synthase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: NCCCCCCCN
- Properties:
- ChEMBL ID: CHEMBL28242
- Molecule type: Small molecule
- Molecular weight: 130.23
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 52.04
- LogP: 0.85
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: N=C(N)NCCCCCCCN
- Properties:
- ChEMBL ID: CHEMBL229457
- Molecule type: Small molecule
- Molecular weight: 172.28
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 87.92
- LogP: 0.38
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harboring FLt3 ITD mutant assessed as cell death measured after 72 hrs by resazurin dye based assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL4871182
- Molecule type: Unknown
- Molecular weight: 387.37
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.48
- LogP: 3.89
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 124; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL4869569
- Molecule type: Unknown
- Molecular weight: 389.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.25
- LogP: 4.85
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against soybean 15LOX
- Assay organism: Glycine max
- Target name: Seed linoleate 13S-lipoxygenase-1
- Target type: SINGLE PROTEIN
- Target organism: Glycine max

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL372548
- Molecule type: Small molecule
- Molecular weight: 330.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 2.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL52
- Preferred name: NORDIHYDROGUAIARETIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL414974
- Molecule type: Protein
- Molecular weight: 2111.25
- Heavy atoms: 150
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 29
- TPSA: 883.76
- LogP: -7.88
- Rotatable bonds: 68
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.08; units nM; pChEMBL 10.08

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCCCNC(=O)CNCC(=O)NCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL415237
- Molecule type: Small molecule
- Molecular weight: 2110.31
- Heavy atoms: 150
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 28
- TPSA: 854.66
- LogP: -5.44
- Rotatable bonds: 70
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dictyostelium discoideum
- Target type: ORGANISM
- Target organism: Dictyostelium discoideum

## Reference Molecule A
- Canonical SMILES: NCCCC(O)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL870
- Preferred name: ALENDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 249.1
- Heavy atoms: 14
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 161.31
- LogP: -1.27
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccc([O-])cc2)c1)P(=O)(O)O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL193619
- Molecule type: Small molecule
- Molecular weight: 397.19
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 165.06
- LogP: -3.91
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at human P-gp assessed as apparent permeability
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
- Properties:
- ChEMBL ID: CHEMBL3806137
- Molecule type: Small molecule
- Molecular weight: 424.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.4
- LogP: 2.26
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## 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: Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3csnn3)nc21
- Properties:
- ChEMBL ID: CHEMBL3805203
- Molecule type: Small molecule
- Molecular weight: 441.56
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 89.15
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of microtubule cytoskeleton destabilization in human MCF7 cells assessed as uncongressed/misaligned chromosomes at 250 nM after 6 hrs by Hoechst 33342 staining-based confocal fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1OC[C@]2(O)Nc3c(c4cccnc4c4ncccc34)[C@@H](c3ccccc3OC(F)(F)F)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3771178
- Molecule type: Small molecule
- Molecular weight: 467.4
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.57
- LogP: 4.1
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.34

## 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=C1OC[C@]2(O)Nc3c(c4cccnc4c4ncccc34)[C@@H](c3ccccc3C(F)(F)F)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3769893
- Molecule type: Small molecule
- Molecular weight: 451.4
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.34
- LogP: 4.22
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against LSGS stimulated HUVEC
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(Cl)c3)c1C2
- Properties:
- ChEMBL ID: CHEMBL200735
- Molecule type: Small molecule
- Molecular weight: 341.8
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.17
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1730; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(C(F)(F)F)c3)c1C2
- Properties:
- ChEMBL ID: CHEMBL184948
- Molecule type: Small molecule
- Molecular weight: 375.35
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.17
- LogP: 4.76
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at histidine-tagged PPARgamma ligand binding domain by cell free-coactivator recruitment assay
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 14.8; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL477119
- Molecule type: Small molecule
- Molecular weight: 452.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.8
- LogP: 6.48
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.7