jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LSD1 in human Calu6 cells assessed as increase in GATA4 gene expression at 10 uM after 24 hrs by quantitative PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Calu-6
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.S=C(NCCCNCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3144164
- Molecule type: Small molecule
- Molecular weight: 753.95
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 72.18
- LogP: 7.16
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.04

## 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: Cl.Cl.S=C(NCCCNCCCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3144163
- Molecule type: Small molecule
- Molecular weight: 796.04
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 72.18
- LogP: 8.33
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human LNCaP cells assessed as effect on cell growth at 10 to 100 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=S)N1
- Properties:
- ChEMBL ID: CHEMBL3091713
- Molecule type: Small molecule
- Molecular weight: 280.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.5
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## 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: CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL1566489
- Molecule type: Small molecule
- Molecular weight: 266.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.43
- LogP: 1.94
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Platelet-derived growth factor receptor
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL194721
- Molecule type: Small molecule
- Molecular weight: 404.78
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.52
- LogP: 5.51
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL372464
- Molecule type: Small molecule
- Molecular weight: 400.36
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.75
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Cylindrotheca closterium AC 170 after 48 hrs
- Assay organism: Cylindrotheca closterium
- Target name: Cylindrotheca closterium
- Target type: ORGANISM
- Target organism: Cylindrotheca closterium

## Reference Molecule A
- Canonical SMILES: CC(=O)/C=C1\C[C@@]2(C)CCC[C@]2(C)C2=C1CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL582882
- Molecule type: Small molecule
- Molecular weight: 274.4
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.56
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.66

## 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: COc1cc(C)c(O)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1
- Properties:
- ChEMBL ID: CHEMBL575826
- Molecule type: Small molecule
- Molecular weight: 440.62
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 6.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Mycotypha microspora at 50 ug/disk by disk diffusion assay
- Assay organism: Mycotypha microspora
- Target name: Mycotypha microspora
- Target type: ORGANISM
- Target organism: Mycotypha microspora

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL451012
- Preferred name: MYXOCHROMIDE B3
- Molecule type: Small molecule
- Molecular weight: 959.2
- Heavy atoms: 69
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 255.51
- LogP: 3.04
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.07

## 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: C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL449489
- Preferred name: MYXOCHROMIDE A3
- Molecule type: Small molecule
- Molecular weight: 846.04
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 226.41
- LogP: 2.51
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ENT-mediated [3H]thymidine incorporation in human COR-L23 cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: COR-L23
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNc2nc(NCC(C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NCC(C)O)nc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1766323
- Molecule type: Small molecule
- Molecular weight: 727.82
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 195.16
- LogP: 5.52
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: COc1ccc(CNc2nc(NCC(C)OC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NCC(C)O)nc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1766327
- Molecule type: Small molecule
- Molecular weight: 772.82
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 17
- TPSA: 238.3
- LogP: 5.43
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to beta-amyloid plaques
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: [11CH3]Nc1ccc(/C=C/c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL599471
- Molecule type: Small molecule
- Molecular weight: 224.29
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(-c2cn3cc([123I])ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL599472
- Molecule type: Small molecule
- Molecular weight: 359.2
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.54
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase
- Target name: Maltase-glucoamylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=C/c2ccc(N(C)C)cc2)/OC1=O
- Properties:
- ChEMBL ID: CHEMBL241165
- Molecule type: Small molecule
- Molecular weight: 463.62
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=C\c2ccccc2)/OC1=O
- Properties:
- ChEMBL ID: CHEMBL396678
- Molecule type: Small molecule
- Molecular weight: 630.74
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 104.68
- LogP: 7.33
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Target name: AD293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1ccn(CCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2323427
- Molecule type: Small molecule
- Molecular weight: 487.6
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.62
- LogP: -0.11
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.19

## 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 GI; comment Toxic
- type GI; comment Toxic

## Query Molecule B
- Canonical SMILES: c1cn(CCCCCCCCCCCCCCCCn2ccnc2)cn1
- Properties:
- ChEMBL ID: CHEMBL1923946
- Molecule type: Small molecule
- Molecular weight: 358.57
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.64
- LogP: 6.24
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein RER1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 78160.46; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to His-tagged human recombinant FABP4 expressed in Escherichia coli BL21 (DE3) by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Fatty acid-binding protein, adipocyte
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C3CC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3814575
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 42.23
- LogP: 6.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c(C)c1-c1c(-c2cccc(OC(C)C)c2)n(CCC(=O)O)c2ccc(C3CC3)cc12
- Properties:
- ChEMBL ID: CHEMBL3814634
- Molecule type: Small molecule
- Molecular weight: 457.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.14
- LogP: 6.45
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by alamar-blue cell viability assay
- 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: Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL514351
- Molecule type: Small molecule
- Molecular weight: 452.52
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.06
- LogP: 4.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.17

## 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 1260; units nM; pChEMBL 5.9
- type IC50; relation =; value 1258.93; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Chrysosporium keratinophilum at 0.5 mg/ml incubated for 3 days
- Assay organism: Chrysosporium keratinophilum
- Target name: Chrysosporium keratinophilum
- Target type: ORGANISM
- Target organism: Chrysosporium keratinophilum

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3sc(-c4ccc(F)cc4)nn3c2-c2nc3ccccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3417022
- Molecule type: Small molecule
- Molecular weight: 441.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.1
- LogP: 5.82
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nn3c(-c4nc5ccccc5[nH]4)c(-c4ccc(Cl)cc4)nc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL3417025
- Molecule type: Small molecule
- Molecular weight: 441.95
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.87
- LogP: 6.63
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated for 18 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-1
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1ccc(C(C)C)c(OCC(C)CF)c1)c1ccc(C(=O)O)cn1
- Properties:
- ChEMBL ID: CHEMBL3425764
- Molecule type: Small molecule
- Molecular weight: 374.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.66
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL1023
- Preferred name: BEXAROTENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 348.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ERK downstream signalling in patient derived CUTO17 cells harbouring EGFR-H773 V774insNPH mutant at 10 to 100 nM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: CUTO17
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3nccc(Cl)c23)ccc1C
- Properties:
- ChEMBL ID: CHEMBL5171923
- Molecular weight: 486.02
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.26
- LogP: 5.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## 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: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5170513
- Molecular weight: 651.69
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.86
- LogP: 6.28
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1