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 20s constitutive proteasome beta 2 subunit trypsin-like activity in rabbit erythrocytes using Boc-LRR-AMC as substrate incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC(O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3128249
- Molecule type: Small molecule
- Molecular weight: 357.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.36
- LogP: 2.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19400; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: O=c1c2cc(-c3ccccc3)sc2ncn1CCc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3128248
- Molecule type: Small molecule
- Molecular weight: 366.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.89
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Y bloodstream trypomastigotes isolated from infected Swiss mouse blood assessed as lysis level after 24 hrs
- Assay organism: Trypanosoma cruzi
- Assay tissue: Blood
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC1=C(O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL2312938
- Molecule type: Small molecule
- Molecular weight: 410.6
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 7.92
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: O=C1C(CCCCc2ccccc2)=C(CCCCc2ccccc2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2312945
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 7.19
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bromodomain adjacent to zinc finger domain protein 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(CCn2cnc(-c3cncs3)c2-c2ccc(C#N)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL3415179
- Molecule type: Small molecule
- Molecular weight: 361.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.21
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5250; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4296718
- Molecule type: Small molecule
- Molecular weight: 357.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 77.25
- LogP: 2.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Cholecystokinin type A receptor
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCSCc3csc(C=C(N)N)n3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL282175
- Molecule type: Small molecule
- Molecular weight: 769.95
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 206.16
- LogP: 4.56
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL287295
- Molecule type: Small molecule
- Molecular weight: 773.93
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 153.7
- LogP: 6.4
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to H1 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1442422
- Preferred name: DIBENZEPIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2ccccc2/C=C\c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4746800
- Molecule type: Unknown
- Molecular weight: 292.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNTRI-resistant HIV1 A-17 clade B clinical isolate infected in PHA-stimulated human PBMC assessed as inhibition of viral replication incubated for 6 hrs followed by compound-wash out measured after 6 days by liquid scintillation counting
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1
- Properties:
- ChEMBL ID: CHEMBL2087753
- Molecule type: Small molecule
- Molecular weight: 439.62
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.44
- LogP: 4.66
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
- Assay organism: Homo sapiens
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)CC1(C2)N=C(c2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3655572
- Molecule type: Small molecule
- Molecular weight: 597.67
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 102.9
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.6; units nM; pChEMBL 8.8; comment 223557

## Query Molecule B
- Canonical SMILES: O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(c2ccncc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3655570
- Molecule type: Small molecule
- Molecular weight: 529.56
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.27
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against tissue plasminogen activator
- Assay organism: Homo sapiens
- Target name: Tissue-type plasminogen activator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL198735
- Molecule type: Small molecule
- Molecular weight: 473.92
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.69
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: FC(F)(CNc1nccc2oc(Cc3cccc(Cl)c3)nc12)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL198923
- Molecule type: Small molecule
- Molecular weight: 406.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.98
- LogP: 4.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
- Assay organism: Homo sapiens
- Target name: Tyrosyl-DNA phosphodiesterase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(OC)cnc1-2
- Properties:
- ChEMBL ID: CHEMBL4069903
- Molecule type: Small molecule
- Molecular weight: 394.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 116.36
- LogP: 2.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCC(N)CC2)c(=O)c2cc([N+](=O)[O-])ccc12
- Properties:
- ChEMBL ID: CHEMBL4061238
- Molecule type: Small molecule
- Molecular weight: 463.49
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 133.59
- LogP: 2.34
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity against MEL-28 cell lines.
- Assay organism: Cercopithecidae
- Assay cell type: SK-MEL-28
- Target name: SK-MEL-28
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2Cc3[nH]c4ccc(C)cc4c3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL82893
- Molecule type: Small molecule
- Molecular weight: 496.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.86
- LogP: 5.12
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20100; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2Cc3[nH]c4ccccc4c3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL79408
- Molecule type: Small molecule
- Molecular weight: 482.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.86
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Calcitonin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL9514
- Preferred name: NOCODAZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 301.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.08
- LogP: 3.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: c1ccc2[nH]c(-c3cscn3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL625
- Preferred name: THIABENDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 201.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: ATP-citrate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4129274
- Molecule type: Small molecule
- Molecular weight: 851.47
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 183.34
- LogP: 4.76
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.04

## 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#CC(=O)Nc1ccc(-n2nc(CCC(=O)NC)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4590624
- Molecule type: Unknown
- Molecular weight: 516.52
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 5.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Renal toxicity in Albino mouse assessed as change in renal tubules at 50 to 2000 mg/kg, po measured after 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL318782
- Preferred name: Dichlon
- Molecule type: Small molecule
- Molecular weight: 227.05
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.75
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## 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: NC1=C(Cl)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL156959
- Molecule type: Small molecule
- Molecular weight: 207.62
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.16
- LogP: 1.47
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL187712
- Molecule type: Small molecule
- Molecular weight: 509.46
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 158.76
- LogP: 4.72
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(O)(O)=S)n2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL541890
- Molecule type: Small molecule
- Molecular weight: 478
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 124.62
- LogP: 3.77
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I-Sar1-Ile8]Ang2 from human AT1 receptor expressed in HEK293 cell membrane incubated for 1 hr by gamma counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1332729
- Molecule type: Small molecule
- Molecular weight: 397.86
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 199.53; units nM; pChEMBL 6.7
- type IC50; relation =; value 199; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1474431
- Molecule type: Small molecule
- Molecular weight: 457.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.79
- LogP: 3.58
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.66