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 human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
- Properties:
- ChEMBL ID: CHEMBL4225966
- Preferred name: SEL-120 FREE BASE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 414.15
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 3.23
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: FC(F)c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5561973
- Molecular weight: 494.18
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.32
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4
- Properties:
- ChEMBL ID: CHEMBL481839
- Preferred name: ESCHOLTZINE
- Molecule type: Small molecule
- Molecular weight: 323.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 2.97
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26130; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: TP53-binding protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5439383
- Molecular weight: 538.65
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.88
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5403027
- Molecular weight: 526.64
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.87
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against human MIA PaCa-2 cells in nutrient-rich medium (DMEM)
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL12850
- Preferred name: DEHYDROABIETIC ACID
- Molecule type: Small molecule
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.9
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.84

## 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: C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC(=O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL5178025
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.68
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC823 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)c2sc(Nc3cccc(C)c3)nc2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1270946
- Molecule type: Small molecule
- Molecular weight: 424.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 69.68
- LogP: 5.43
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17220; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: COc1cccc(/C=C/C(=O)c2sc(Nc3ccccc3)nc2C)c1
- Properties:
- ChEMBL ID: CHEMBL1270351
- Molecule type: Small molecule
- Molecular weight: 350.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.22
- LogP: 5.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
- Assay organism: Homo sapiens
- Target name: PRMT5/MEP50 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NCC(O)CN2CCc3ccccc3C2)sc2c1CN(C(=O)c1ccc(N(C)C)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4580248
- Molecule type: Unknown
- Molecular weight: 532.71
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.12
- LogP: 3.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCCN1CCc2sc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1
- Properties:
- ChEMBL ID: CHEMBL4457182
- Molecule type: Unknown
- Molecular weight: 413.59
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 55.81
- LogP: 2.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCC(=O)NCc5ccccc5)cc43)c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3298749
- Molecule type: Small molecule
- Molecular weight: 640.77
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.77
- LogP: 3.77
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)c5ccccc5)cc43)c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3298745
- Molecule type: Small molecule
- Molecular weight: 555.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.67
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1CN1CCC(CNCc2cccc(-c3ccccc3)c2)CC1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4438964
- Molecule type: Unknown
- Molecular weight: 521.06
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1258.93; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: Cc1cccc(CNCC2CCN(Cc3ccccc3Cl)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4452433
- Molecule type: Unknown
- Molecular weight: 342.91
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Hippocampus
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216590
- Molecule type: Small molecule
- Molecular weight: 429.34
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 60.98
- LogP: 3.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 109.65; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
- Properties:
- ChEMBL ID: CHEMBL215421
- Molecule type: Small molecule
- Molecular weight: 381.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.18
- LogP: 2.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antibacterial activity against Acinetobacter baumannii isolate C3 after 16 hrs by broth microdilution assay
- Assay organism: Acinetobacter baumannii
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: Cl.Nc1nc(-c2c[nH]c3cc(Br)ccc23)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL4213261
- Molecule type: Small molecule
- Molecular weight: 313.59
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 70.49
- LogP: 3.32
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCCn1cc(-c2ccnc(N)n2)c2ccc(Br)cc21.Cl
- Properties:
- ChEMBL ID: CHEMBL4213398
- Molecule type: Small molecule
- Molecular weight: 367.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.73
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type human ERG channel expressed in CHO cells by whole-cell patch clamp technique
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl
- Properties:
- ChEMBL ID: CHEMBL1200749
- Preferred name: LEVOBUPIVACAINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.9
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.87

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

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

## Query Molecule B
- Canonical SMILES: CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl
- Properties:
- ChEMBL ID: CHEMBL1200396
- Preferred name: BUPIVACAINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.9
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in CD-1 mouse plasma at 37.7 micromol/kg,ip administration measured after 22 hrs by LC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C(=N\N=c1/[nH]c2cc(F)ccc2n1C)c1ccc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL5592440
- Molecular weight: 301.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.33
- LogP: 2.5
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; comment Stable

## Query Molecule B
- Canonical SMILES: C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ccc(F)cn1
- Properties:
- ChEMBL ID: CHEMBL5590309
- Molecular weight: 319.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.33
- LogP: 2.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.57

## 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: Cytotoxicity against human IMR90 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-90
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL87982
- Molecule type: Small molecule
- Molecular weight: 300.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## 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: COc1ccc(/C=C\c2ccc(OC)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL244944
- Molecule type: Small molecule
- Molecular weight: 256.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as cell growth by SRB protein assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(CO)n1c(C)cc2c1CC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL396400
- Molecule type: Small molecule
- Molecular weight: 293.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.53
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51650; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: COC(=O)C(C)n1c(C)cc2c1CC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL240536
- Molecule type: Small molecule
- Molecular weight: 263.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.3
- LogP: 2.69
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Cysteinyl leukotriene D4 receptor in guinea pig lung membranes using [3H]LTD4 as the radioligand.
- Assay organism: Cavia porcellus
- Assay tissue: Lung
- Target name: Cysteinyl leukotriene receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
- Properties:
- ChEMBL ID: CHEMBL267475
- Preferred name: FPL-55712
- Molecule type: Small molecule
- Molecular weight: 498.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.5
- LogP: 4.12
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL22776
- Preferred name: POBILUKAST
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 458.62
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 5.51
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.3