jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CHD4 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Chromodomain-helicase-DNA-binding protein 4
- 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 = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 614.93; units nM; pChEMBL 6.21

## 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: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human COLO205 cells by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL254849
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 3.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL253178
- Molecule type: Small molecule
- Molecular weight: 394.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 3.01
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=c1\scc(-c2ccccc2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3408392
- Molecule type: Small molecule
- Molecular weight: 506.63
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.97
- LogP: 8.04
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1NC(=S)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3408381
- Molecule type: Small molecule
- Molecular weight: 406.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.74
- LogP: 6.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H226 by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H226
- Target name: NCI-H226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC[Se][Se]CCCCCC(=O)Nc1ccccc1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1086397
- Molecule type: Small molecule
- Molecular weight: 538.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 5.54
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## 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 1732; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of angiogenesis in HEPC-CB1 cells assessed as decrease in total length of pseudovessels at 10 uM after 13 hrs by fluorescence inverted microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HEPC-CB.1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@@](C)(O)[C@H]6C(C)=O)c23)c54
- Properties:
- ChEMBL ID: CHEMBL4792950
- Molecule type: Unknown
- Molecular weight: 546.53
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 148.82
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.22

## 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: Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
- Properties:
- ChEMBL ID: CHEMBL286494
- Preferred name: HYPERICIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 504.45
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 5.08
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Assay description: TP_TRANSPORTER: transepithelial transport (basal to apical) in MDR1-expressing LLC-PK1 cells
- Assay cell type: LLC-PK1
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
- Properties:
- ChEMBL ID: CHEMBL583
- Preferred name: GREPAFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 359.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
- Properties:
- ChEMBL ID: CHEMBL850
- Preferred name: SPARFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.41
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.59
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against isolated wild-type HIV1 protease
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1N[C@@H]2c3ccccc3C(C3=C(O)[C@](Cc4ccccc4)(C[C@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]4CCOC4)N=C3)C2O1
- Properties:
- ChEMBL ID: CHEMBL202345
- Molecule type: Small molecule
- Molecular weight: 623.71
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 138.71
- LogP: 4.69
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.44; units nM; pChEMBL 9.36

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC([C@@H]2CNC(=O)c3ccccc32)=C1O)O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL371678
- Molecule type: Small molecule
- Molecular weight: 595.7
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.48
- LogP: 4.27
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells 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: COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL9941
- Molecule type: Small molecule
- Molecular weight: 344.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 3.32
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL4228155
- Molecule type: Small molecule
- Molecular weight: 557.69
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 130.37
- LogP: 3.61
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiulcerative colitis activity in TNBS-induced Sprague-Dawley rat colitis model assessed as effect on TNBS-induced mucosal abscess at 115 mg/kg qd for 6 consecutive days by hematoxylin and eosin staining based light microscopic analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- 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: 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: Nc1ccc(O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL704
- Preferred name: MESALAMINE
- 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: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 48 hrs by sulforhodamine B 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: COc1ccc2c(c1)CCCN2c1nc(C)nc2oc(C)cc12
- Properties:
- ChEMBL ID: CHEMBL3403517
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.39
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.5; units nM; pChEMBL 7.87

## 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: 0.08

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
- Assay tissue: Striatum
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C(#Cc1cnc2ccccc2c1)CCN1CC=C(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL108790
- Molecule type: Small molecule
- Molecular weight: 338.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL108463
- Molecule type: Small molecule
- Molecular weight: 288.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human PREP proteolytic activity transfected in PREP knockout HEK293 cells preincubated for 1 hrs followed by TAMRA-FP probe addition and measured after 1 hrs by ABPP assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prolyl endopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C1CCCC1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5563880
- Molecular weight: 410.56
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1nc(CCCc2ccccc2)sc1N1CCC[C@H]1C#N
- Properties:
- ChEMBL ID: CHEMBL5567711
- Molecular weight: 311.45
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.92
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells assessed as inhibition of cell viability
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)/C=C/c4ccccc4)[C@]4(OC(=O)/C=C/c5ccccc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
- Properties:
- ChEMBL ID: CHEMBL4863571
- Molecule type: Unknown
- Molecular weight: 624.73
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36200; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12[C@H](OC(=O)/C=C/c3ccc(Cl)cc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4875676
- Molecule type: Unknown
- Molecular weight: 571.07
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against doxorubicin-resistant human MCF7 cells after 72 hrs by neutral red uptake 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: C/N=C/c1c(O)c(O)c(C(C)C)c2c1C(=O)C(C1=C(C)C(=O)c3c(c(/C=N/C)c(O)c(O)c3C(C)C)C1=O)=C(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL2397591
- Molecule type: Small molecule
- Molecular weight: 572.61
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 173.92
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.29

## 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/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/CC)c4c3O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL2397590
- Molecule type: Small molecule
- Molecular weight: 572.7
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 146.1
- LogP: 7.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C(=O)NO)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5593176
- Molecular weight: 550.01
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 133.83
- LogP: 3.42
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: O=C(NO)[C@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5591230
- Molecular weight: 576.05
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.04
- LogP: 3.76
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.4