jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Rho/MRTF/SRF mediated signaling (unknown origin) assessed as reduction in MRTF/SRF-regulated gene transcription by SRE-luciferase expression based assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(SCCC(=O)O)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4469083
- Molecule type: Unknown
- Molecular weight: 280.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.45
- LogP: 2.31
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: COc1c(Cl)ccc(-c2nnc(SCCC(=O)O)o2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4468539
- Molecule type: Unknown
- Molecular weight: 349.2
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.45
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as cell viability after 5 days by cell viability analyzer
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(O)c(C(Cc3ccccc3)N(CCCl)CCCl)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL3617758
- Molecule type: Small molecule
- Molecular weight: 484.38
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.84
- LogP: 4.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 665; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL3617863
- Molecule type: Small molecule
- Molecular weight: 484.38
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.84
- LogP: 5.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at recombinant human alpha6beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5177970
- Molecular weight: 315.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4168.69; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5186739
- Molecular weight: 383.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.44
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. SAR dose-response confirmation of uHTS hits for small molecule Triacylglycerol accumulation inhibitors in a fluorescence assay (HCS). (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3560406
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.32
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1370; units nM; pChEMBL 5.86; comment active

## Query Molecule B
- Canonical SMILES: COCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5cc(Cl)ccc5[nH]4)c3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3560119
- Molecule type: Small molecule
- Molecular weight: 460.92
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.32
- LogP: 4.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HBL100 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HBL-100
- Target name: HBL-100
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCn1cc(C(=O)NC(CC(=O)NC2CCCC2)c2ccccc2)c(=O)c2ccc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL557872
- Molecule type: Small molecule
- Molecular weight: 476.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: C#CCn1cc(C(=O)NC(CC(=O)Nc2ccccc2)c2ccccc2)c(=O)c2cc(F)c(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL563762
- Molecule type: Small molecule
- Molecular weight: 502.93
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE (unknown origin)
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL659
- Preferred name: GALANTAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL636
- Preferred name: RIVASTIGMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FRET Assay: Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20x in KH2PO4 buffer. Ten μL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 μL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON X-100, 1 mg/mL Bovine Serum Albumin, and 15 μM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen μL of two hundred μM human BACE1 (1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h.
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1=N[C@@]2(c3ccc(F)s3)CN(c3ncc(F)cn3)C[C@H]2CS1
- Properties:
- ChEMBL ID: CHEMBL3704999
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 67.4
- LogP: 2.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91.2; units nM; pChEMBL 7.04; comment 255929

## Query Molecule B
- Canonical SMILES: N#Cc1ccc([C@]23CN(c4ncc(F)cn4)C[C@H]2CSC(N)=N3)s1
- Properties:
- ChEMBL ID: CHEMBL3705030
- Molecule type: Small molecule
- Molecular weight: 360.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 91.19
- LogP: 1.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1 by HPLC method
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](O)CN2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1916001
- Molecule type: Small molecule
- Molecular weight: 614.73
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 131
- LogP: 2.23
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.5; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: CCCC[C@H]1CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCCC)CN2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1915992
- Molecule type: Small molecule
- Molecular weight: 599.76
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 4.55
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of memapsin 1
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)c(C)o1
- Properties:
- ChEMBL ID: CHEMBL449300
- Molecule type: Small molecule
- Molecular weight: 659.85
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 206.03
- LogP: 1.76
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 458; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL448008
- Molecule type: Small molecule
- Molecular weight: 658.86
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 197.82
- LogP: 1.43
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at GAL4 DBD-fused RARgamma LBD (unknown origin) expressed in human HG5LN cells after 18 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HG5LN
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-n2nc(Sc3c(Cl)cccc3Cl)c3cc(C(=O)N4CCC4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3905660
- Molecule type: Small molecule
- Molecular weight: 498.39
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.43
- LogP: 6.03
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-n2nc(Oc3c(Cl)cccc3Cl)c3cccnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3938404
- Molecule type: Small molecule
- Molecular weight: 400.22
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 5.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive displacement of [35S]TBPS from picrotoxin binding site found in heterogeneous Gamma-aminobutyric acid A receptor in rat brain membranes.
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23C(=O)CCCC2CC[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL3137960
- Molecule type: Small molecule
- Molecular weight: 330.51
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.74
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 301; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CCC4C(=O)CCC[C@@]43CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3138306
- Molecule type: Small molecule
- Molecular weight: 330.51
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.74
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1ccc(C(=O)C2[C@H](c3ccccc3)[C@@H](c3ccccc3)NC23C(=O)Nc2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3401046
- Molecule type: Small molecule
- Molecular weight: 559.71
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.67
- LogP: 6.18
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23200; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(OCCN2CCCC2)cc1)C1[C@H](c2ccccc2)[C@@H](c2ccccc2)NC12C(=O)Nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3401043
- Molecule type: Small molecule
- Molecular weight: 557.69
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.67
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at PPARgamma (unknown origin)
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2363137
- Molecule type: Small molecule
- Molecular weight: 361.21
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.31
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## 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: COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
- Properties:
- ChEMBL ID: CHEMBL284768
- Preferred name: MIFOBATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.65
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 80.29
- LogP: 4.24
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in po dosed mouse assessed as blockade of supramaximal electroshock-induced toxic seizure
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)/N=C1\CCCN1C
- Properties:
- ChEMBL ID: CHEMBL3246183
- Molecule type: Small molecule
- Molecular weight: 231.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 44.7
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- 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: CN1CCC/C1=N\C(=S)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3246193
- Molecule type: Small molecule
- Molecular weight: 233.34
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 27.63
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 384-well plate membranes
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL419667
- Preferred name: RELCOVAPTAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 620.51
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.47
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.48; units nM; pChEMBL 8.83

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL373742
- Preferred name: VASOPRESSIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1084.25
- Heavy atoms: 75
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 461.43
- LogP: -5.19
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 9.46