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: Inhibition of beta glucosidase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O[C@H]1[C@@H](O)Cn2cc(CCc3ccccc3)nc2[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5208782
- Molecular weight: 274.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: 0.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@@H](O)Cn2ccnc2[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5188099
- Molecular weight: 170.17
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: -1.35
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of luciferase expression in BAF-3/TPO-Rluc cell line.
- Assay organism: Homo sapiens
- Assay cell type: BAF-3/TPO-Rluc
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=S(=O)(O)c1cc(O)c2c(ccc3[nH]c(-c4c(O)ccc5ccccc45)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL118777
- Molecule type: Small molecule
- Molecular weight: 406.42
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 123.51
- LogP: 4.19
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: O=S(=O)(O)c1cc2[nH]c(-c3c(O)ccc4ccccc34)nc2c2c(O)cccc12
- Properties:
- ChEMBL ID: CHEMBL119373
- Molecule type: Small molecule
- Molecular weight: 406.42
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 123.51
- LogP: 4.19
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL2235440
- Molecule type: Small molecule
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 5.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92300; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1c([C@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL4066416
- Molecule type: Small molecule
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 5.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hep3B cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(N2CCN(c3ncnc4c3ncn4C3CCCC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3355820
- Molecule type: Small molecule
- Molecular weight: 416.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.08
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(N2CCN(c3ncnc4[nH]cnc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3355391
- Molecule type: Small molecule
- Molecular weight: 348.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.94
- LogP: 2.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LSD1 in human MGC-803 cells assessed as increase in methylation of H3K9 at 24 micromol/L
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5420607
- Molecular weight: 516.42
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.88
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## 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: c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4301645
- Molecule type: Small molecule
- Molecular weight: 216.33
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 24.06
- LogP: 1.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PANX1 in mouse B16-BL6 cells assessed as reduction in HOS-induced ATP release at 100 uM preincubated for 10 mins followed by HOS solution addition and measured after 30 mins by bioluminescence analysis
- Assay organism: Mus musculus
- Assay cell type: B16-BL6
- Target name: Pannexin-1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1Cc2cn(nn2)CCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5433641
- Molecular weight: 1447.58
- Heavy atoms: 104
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 19
- TPSA: 592.44
- LogP: -4.96
- Rotatable bonds: 31
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.01

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5397934
- Molecular weight: 1520.63
- Heavy atoms: 109
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 21
- TPSA: 641.77
- LogP: -6.73
- Rotatable bonds: 33
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1CNc1cc(-c2ccco2)cn2c(C)c(C)nc12
- Properties:
- ChEMBL ID: CHEMBL496426
- Molecule type: Small molecule
- Molecular weight: 345.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.47
- LogP: 5.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1CNc1cc(-c2c[nH]c(=O)[nH]c2=O)cn2c(C)c(C)nc12
- Properties:
- ChEMBL ID: CHEMBL496806
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.05
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: ER lumen protein-retaining receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## 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 35191.08; units nM; pChEMBL 4.45

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells assessed as dead cells at 5 uM after 48 hrs by Annexin V/7AAD-dual staining based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)NCCc2ccc(O)cc2)c(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3939208
- Molecule type: Small molecule
- Molecular weight: 422.31
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 4.59
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)NCCc2ccccc2)c(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3968747
- Molecule type: Small molecule
- Molecular weight: 406.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 4.88
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of adipogenic differentiation in mouse 3T3-L1 cells assessed as increase in IRA mRNA expression at 1 uM incubated for 7 days by RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4795671
- Molecule type: Unknown
- Molecular weight: 336.43
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 2.91
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.35

## 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: CCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4741141
- Molecule type: Unknown
- Molecular weight: 321.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 3.48
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of Mcl-1 expression in human HeLa cells at 250 to 500 nM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2sc(NC)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2207709
- Molecule type: Small molecule
- Molecular weight: 400.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 61.84
- LogP: 4.94
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## 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: COc1cc(-c2nc(C)sc2-c2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2207715
- Molecule type: Small molecule
- Molecular weight: 391.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.58
- LogP: 5.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Ro-151788 from benzodiazepine binding site of GABAA alpha-3-beta-2-gamma-2 receptor expressed in HEK293T cells
- Assay cell type: HEK-293T
- Target name: GABA A receptor alpha-3/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL911
- Preferred name: ZOLPIDEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.61
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 975; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1522
- Preferred name: ESZOPICLONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 388.82
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.76
- LogP: 1.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein-tyrosine kinase 2-beta
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4cc(-c5cccs5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL570380
- Molecule type: Small molecule
- Molecular weight: 576.63
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.57
- LogP: 6.57
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8
- type EC50; relation =; value 10; units nM; pChEMBL 8
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
- Properties:
- ChEMBL ID: CHEMBL585927
- Molecule type: Small molecule
- Molecular weight: 523.55
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.6
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human progesterone receptor
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/Br)Oc1ccc(F)cc1-3
- Properties:
- ChEMBL ID: CHEMBL62700
- Molecule type: Small molecule
- Molecular weight: 386.26
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 6.19
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: CCC/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
- Properties:
- ChEMBL ID: CHEMBL65014
- Molecule type: Small molecule
- Molecular weight: 349.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 6.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against rat microglial assessed as inhibition of LPS-induced nitrite production at 30 uM administered 1 hr before LPS challenge measured after 24 hrs by Griess reaction
- Assay organism: Rattus norvegicus
- Assay cell type: Microglia
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL451589
- Molecule type: Small molecule
- Molecular weight: 254.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.79
- LogP: 3.05
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## 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: S=c1[nH]c2ccccc2c(=S)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1927722
- Molecule type: Small molecule
- Molecular weight: 270.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.72
- LogP: 4.42
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for the inhibition of ADP-induced aggregation of human blood platelets
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCS(=O)(=O)N[C@H](CCCCNC(=O)c2ccc(C(=N)N)cc2)CC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL162379
- Molecule type: Small molecule
- Molecular weight: 504.61
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 171.67
- LogP: 1.88
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(=N)N)cc2)CC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL349663
- Molecule type: Small molecule
- Molecular weight: 460.56
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 162.44
- LogP: 1.54
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.19