jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)CNc1nccc(NC2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4513421
- Molecule type: Unknown
- Molecular weight: 491.43
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 136.47
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3467.37; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CC(C)(C)CNc1nccc(N2CCCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4518374
- Molecule type: Unknown
- Molecular weight: 491.43
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 127.68
- LogP: 3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi MHOM/Pe/2011/Arequipa DTU 5 epimastigotes Fe-SOD by UV-Visible spectrophotometric method
- Assay organism: Trypanosoma cruzi
- Target name: Superoxide dismutase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi (strain CL Brener)

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4128846
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.92
- LogP: 3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4129006
- Molecule type: Small molecule
- Molecular weight: 342.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-9 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1cccc(-c2nnc(SSc3nnc(-c4cccc(Br)c4)[nH]3)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4860176
- Molecule type: Unknown
- Molecular weight: 510.24
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24800; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4865016
- Molecule type: Unknown
- Molecular weight: 504.64
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 7.39
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Capan1 cells after hrs by ATP content assay
- Assay organism: Homo sapiens
- Assay cell type: CAPAN-1
- Target name: CAPAN-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL598377
- Molecule type: Small molecule
- Molecular weight: 462.91
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.6
- LogP: 5.01
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 4 hrs measured after 1 hr
- Assay organism: Homo sapiens
- Target name: Neutral cholesterol ester hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1)Oc1ccc2ccccc2c1Br
- Properties:
- ChEMBL ID: CHEMBL2071659
- Molecule type: Small molecule
- Molecular weight: 356.22
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Oc1ccc2ccccc2c1Br
- Properties:
- ChEMBL ID: CHEMBL2071626
- Molecule type: Small molecule
- Molecular weight: 294.15
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.66
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV-1 RRE RNA by fluorescence anisotropy
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](N)C(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3401888
- Molecule type: Small molecule
- Molecular weight: 450.54
- Heavy atoms: 31
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 258.58
- LogP: -5.5
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL427409
- Preferred name: NEAMINE
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 22
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 203.46
- LogP: -5.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\N=C(Nc3ccc(N4CCCCC4)cc3)NC2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5181028
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 86.19
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL5169780
- Molecular weight: 324.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.92
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Wistar rat intestinal isomaltase by glucose B-test
- Assay organism: Rattus norvegicus
- Target name: Sucrase-isomaltase, intestinal
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1NCC[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL108084
- Preferred name: FAGOMINE
- Molecule type: Small molecule
- Molecular weight: 147.17
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -1.94
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: OC[C@H]1NCC[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL456583
- Molecule type: Small molecule
- Molecular weight: 147.17
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -1.94
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL558534
- Molecule type: Small molecule
- Molecular weight: 422.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 576; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccccc3Cl)cc2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL563065
- Molecule type: Small molecule
- Molecular weight: 422.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-3 cells assessed as reduction in cell viability incubated for 72 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: O=C1C(=O)c2ccccc2C2=C1CC(C[Se]c1cccs1)O2
- Properties:
- ChEMBL ID: CHEMBL5202928
- Molecular weight: 375.31
- Heavy atoms: 22
- Hydrogen bond acceptors: 4
- TPSA: 43.37
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1060; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](n2cc(C[Se]c3ccc(F)cc3)nn2)[C@H]1Br
- Properties:
- ChEMBL ID: CHEMBL4450512
- Molecule type: Unknown
- Molecular weight: 575.3
- Heavy atoms: 33
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at ESR1 in human MCF7 cells assessed as suppression of ESR1 mRNA expression at 5 uM after 24 hrs by QIAzol reagent based RT-qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCCCC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4237922
- Molecule type: Small molecule
- Molecular weight: 502.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.03
- LogP: 5.92
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.12

## 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=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: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
- Target name: Platelet-activating factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1c(NC(=O)N(C)O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL160692
- Molecule type: Small molecule
- Molecular weight: 490.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 107.95
- LogP: 4.96
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77
- type IC50; relation =; value 514; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CCCNC(=O)N(O)c1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OCCC)c1OCCC
- Properties:
- ChEMBL ID: CHEMBL160571
- Molecule type: Small molecule
- Molecular weight: 546.66
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 107.95
- LogP: 6.2
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7/ADR cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c3c1c(=O)c1cccnc1n3C)C[C@H]([C@@]1(C)CO1)O2
- Properties:
- ChEMBL ID: CHEMBL1836989
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.88
- LogP: 2.19
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3c1c(=O)c1cccnc1n3C)C[C@H]([C@]1(C)CO1)O2
- Properties:
- ChEMBL ID: CHEMBL1836990
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.88
- LogP: 2.19
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells by SRB method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(C(=O)NCCN2CCN(C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL455886
- Molecule type: Small molecule
- Molecular weight: 555.68
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.77
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CC[C@@]1(C(=O)NCCN2CCCC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL511999
- Molecule type: Small molecule
- Molecular weight: 458.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.53
- LogP: 2.41
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 2 mins
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CCCN(Cc1csc(COc2ccc(C)cc2)n1)C(=O)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4642790
- Molecule type: Unknown
- Molecular weight: 424.52
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 60.89
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14270; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: Cc1ccc2cc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4638758
- Molecule type: Unknown
- Molecular weight: 399.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.75
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.75