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: Inhibitory concentration against Coagulation factor Xa
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
- Properties:
- ChEMBL ID: CHEMBL284436
- Molecule type: Small molecule
- Molecular weight: 436
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 123.5
- LogP: 0.61
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 385; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: NC(N)=NCCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL265315
- Molecule type: Small molecule
- Molecular weight: 422.96
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 139.83
- LogP: 0.32
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human Clk2
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
- Properties:
- ChEMBL ID: CHEMBL1435542
- Molecule type: Small molecule
- Molecular weight: 376.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 69.16
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
- Properties:
- ChEMBL ID: CHEMBL1474834
- Molecule type: Small molecule
- Molecular weight: 390.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 60.37
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436754
- Molecule type: Small molecule
- Molecular weight: 511.41
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.17
- LogP: 5.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.57; units nM; pChEMBL 8.45

## Query Molecule B
- Canonical SMILES: O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2436755
- Molecule type: Small molecule
- Molecular weight: 559.46
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.17
- LogP: 6.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine kidney tissue non-specific alkaline phosphatase at pH 7.8 at 37 degC
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1770
- Preferred name: LEVAMISOLE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 240.76
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 93000; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: C1=CN2CC(c3csc4ccccc34)N=C2S1.Cl
- Properties:
- ChEMBL ID: CHEMBL595181
- Molecule type: Small molecule
- Molecular weight: 294.83
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 15.6
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SV-28
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2CC(O)C(C[N+](C)(C)CCCO)O2)c(=O)[nH]c1=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL326813
- Molecule type: Small molecule
- Molecular weight: 455.29
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -4.04
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: Cc1cn(C2CC(O)C(CN(C)CCO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL115306
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.79
- LogP: -1.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4063412
- Molecule type: Small molecule
- Molecular weight: 386.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 630.3; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4097494
- Molecule type: Small molecule
- Molecular weight: 332.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 1.99
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against MTAP knocked out human HCT-116 cells incubated for 5 days by MTT method
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5401515
- Molecular weight: 518.52
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 87.3
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CCOc1ncc2cc(-c3ccc4c(c3)N3CCCC3CO4)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5565486
- Molecular weight: 506.51
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.71
- LogP: 4.81
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity was evaluated against HIV-1 protease; Not Active
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COP1(=O)C(Cc2ccccc2)N(Cc2ccc(CO)cc2)C(=O)N(Cc2ccc(CO)cc2)C1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL88295
- Molecule type: Small molecule
- Molecular weight: 584.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.31
- LogP: 6.17
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.21

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COP1(=O)C(Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)C1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL88043
- Molecule type: Small molecule
- Molecular weight: 624.72
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.85
- LogP: 9.49
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: permeability
- Label type: binary
- Binary semantics: activity
- Assay description: Permeability by PAMPA method
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCc2c(-c3[nH]c(=O)ccc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL511559
- Molecule type: Small molecule
- Molecular weight: 532
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.35
- LogP: 6.55
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.25

## 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 permeability; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(OCc2c(-c3c(Cl)cn(C)c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL466880
- Molecule type: Small molecule
- Molecular weight: 580.47
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.49
- LogP: 7.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK3 JH1 domain (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 187; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL2105759
- Preferred name: BARICITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 120.56
- LogP: 1.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CB1 receptor at 10 uM by radioligand displacement assay
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NS(C)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C)s1
- Properties:
- ChEMBL ID: CHEMBL2012728
- Molecule type: Small molecule
- Molecular weight: 484.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.22
- LogP: 4.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.39

## 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: Cc1cc(NS(C)(=O)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2012737
- Molecule type: Small molecule
- Molecular weight: 464.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 106.22
- LogP: 4.03
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length native C-terminal USP7 (unknown origin) using Ub-Rho110 as substrate after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4074910
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4076247
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.82
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug distribution in muscle of BALB/c nude mouse xenografted with human 22Rv1 cells at 10 nmol, iv measured 1 to 24 hrs after post dose by fluorescence imaging method
- Assay organism: Mus musculus
- Assay tissue: Muscle tissue
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL4211875
- Molecule type: Unknown
- Molecular weight: 1733.89
- Heavy atoms: 118
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 22
- TPSA: 649.02
- LogP: 4.26
- Rotatable bonds: 47
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL4202635
- Molecule type: Small molecule
- Molecular weight: 1303.48
- Heavy atoms: 88
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 437.79
- LogP: 5.64
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at human LPA2 receptor in RH7777 cells at 30 uM by calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: RH7777
- Target name: Lysophosphatidic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)P(=O)(O)O1
- Properties:
- ChEMBL ID: CHEMBL210117
- Molecule type: Small molecule
- Molecular weight: 436.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 7.06
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.14

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
- Properties:
- ChEMBL ID: CHEMBL212029
- Molecule type: Small molecule
- Molecular weight: 434.62
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 6.88
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiuretic activity in sc dosed conscious Wistar rat in an antidiuresis time of t1/2 200 mins relative to dDAVP
- Assay organism: Rattus norvegicus
- Assay tissue: Urine
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)CC[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL389662
- Molecule type: Protein
- Molecular weight: 1096.26
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 463.93
- LogP: -5.48
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)CC[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2304251
- Molecule type: Protein
- Molecular weight: 1096.26
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 463.93
- LogP: -5.48
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0