jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Tissue factor pathway inhibitor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3891294
- Molecule type: Protein
- Molecular weight: 2415.79
- Heavy atoms: 172
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 31
- TPSA: 1002.17
- LogP: -8.19
- Rotatable bonds: 81
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4473601
- Molecule type: Unknown
- Molecular weight: 2855.47
- Heavy atoms: 198
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 38
- TPSA: 1029.24
- LogP: -6.12
- Rotatable bonds: 65
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunoregulatory activity in BALC/c mouse assessed as reduction in B cells at 60 mg/kg, ip once daily for 8 days by flow cytometry
- Assay organism: Mus musculus
- Assay cell type: B
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL377725
- Preferred name: SOPHOCARPINE
- Molecule type: Small molecule
- Molecular weight: 246.35
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 1.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.65

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

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

## Query Molecule B
- Canonical SMILES: O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL1824581
- Preferred name: SOPHORIDINE
- Molecule type: Small molecule
- Molecular weight: 248.37
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 1.87
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of apoptosis in human HT1080 cells assessed as increase in apoptotic cell population at 10 uM after 24 hrs by Annexin V FITC staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N(CCO[N+](=O)[O-])CCO[N+](=O)[O-])C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2063424
- Molecule type: Small molecule
- Molecular weight: 489.4
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 192.48
- LogP: 0.76
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## 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: CN(CCO[N+](=O)[O-])C1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2063425
- Molecule type: Small molecule
- Molecular weight: 414.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 140.11
- LogP: 1.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccc(N)cc5)cc4)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4518087
- Molecule type: Unknown
- Molecular weight: 528.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.76
- LogP: 4.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 570; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: COc1cccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)c1
- Properties:
- ChEMBL ID: CHEMBL4579138
- Molecule type: Unknown
- Molecular weight: 528.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.76
- LogP: 4.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as calcium mobilization incubated for 15 mins by Fluo-4AM dye based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4800480
- Molecule type: Unknown
- Molecular weight: 858.04
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 197.91
- LogP: 4.07
- Rotatable bonds: 23
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.1

## 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: CNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4761614
- Molecule type: Unknown
- Molecular weight: 914.15
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 197.91
- LogP: 5.63
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: OVCAR-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2cc(C(=O)NCCCCCCCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL270420
- Molecule type: Small molecule
- Molecular weight: 616.76
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.68
- LogP: 6.12
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CC)cc1
- Properties:
- ChEMBL ID: CHEMBL2165736
- Molecule type: Small molecule
- Molecular weight: 348.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H2228 cells expressing ALK assessed as inhibition of cell growth measured after 48 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2228
- Target name: NCI-H2228
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N3CCCC3)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL5268803
- Molecular weight: 629.19
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 132.03
- LogP: 4.53
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CN(C)CCN(C)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5266571
- Molecular weight: 504.06
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 93.7
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of proliferation of hyperglycemia-induced mouse C2C12 cell death assessed as increase in number of EdU-positive cells at 7.5 to 300 uM pretreated with compound under hyperglycemia condition for 12 hr followed by hypoxia for 24 hrs
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5080765
- Molecule type: Unknown
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## 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: COc1ccc(Cc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5074637
- Molecule type: Unknown
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(OCCCCCCN3CCN(c4ccccn4)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL4072417
- Molecule type: Small molecule
- Molecular weight: 408.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 3.73
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48200; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL4080020
- Molecule type: Small molecule
- Molecular weight: 393.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cysteinyl leukotriene receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL288943
- Preferred name: LEUKOTRIENE D4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 496.67
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 149.95
- LogP: 3.43
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.4; units nM; pChEMBL 8.36

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL509456
- Preferred name: LEUKOTRIEN E4
- Molecule type: Small molecule
- Molecular weight: 439.62
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.85
- LogP: 4.31
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human MCF7 cells assessed as reduction in accumulation at S phase at IC50 level incubated for 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3cc(F)ccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3613525
- Molecule type: Small molecule
- Molecular weight: 372.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.5
- LogP: 5.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- 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: Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3cc(Cl)ccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3613536
- Molecule type: Small molecule
- Molecular weight: 405.29
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.5
- LogP: 6.39
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2179949
- Preferred name: ILICICOLIN H
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.39
- LogP: 5.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6340; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC=C1C
- Properties:
- ChEMBL ID: CHEMBL5558413
- Molecular weight: 451.61
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.69
- LogP: 6.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonism of guinea pig ileum contraction at 100 nM mepyramine
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL275035
- Molecule type: Small molecule
- Molecular weight: 319.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.71
- LogP: 3.94
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.74; units nM; pChEMBL 9.13
- type Kd; relation =; value 1.35; units nM; pChEMBL 8.87

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL275507
- Molecule type: Small molecule
- Molecular weight: 305.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit LTB4-induced CD11b up-regulation on isolated human neutrophils
- Target name: Leukotriene B4 receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1c(F)cccc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL298724
- Molecule type: Small molecule
- Molecular weight: 378.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## 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 IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=C(O)c1c(-c2ccc3c(c2)OC[C@H](Cc2ccccc2)[C@H]3O)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL299150
- Molecule type: Small molecule
- Molecular weight: 428.41
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 5.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](N)C[Se]c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4173889
- Molecule type: Small molecule
- Molecular weight: 321.3
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: 0.07
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4170420
- Molecule type: Small molecule
- Molecular weight: 523.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 106.33
- LogP: 1.98
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.62