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: Antimalarial activity against atoquinone-resistant Plasmodium falciparum TM90C2B containing cytochrome-b Y268S mutant
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2030298
- Molecule type: Small molecule
- Molecular weight: 396.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 344; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1450
- Preferred name: ATOVAQUONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 366.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate at 50 uM by chromogenic assay
- Assay organism: Enterococcus faecalis
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Enterococcus faecalis (strain ATCC 700802 / V583)

## Reference Molecule A
- Canonical SMILES: CN1C(=O)c2cccc(CNc3ccc(C(=O)c4ccccc4)cc3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1814092
- Molecule type: Small molecule
- Molecular weight: 370.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.55

## 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: CN1C(=O)c2cccc(CNc3ccc(S(=O)(=O)O)cc3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1814091
- Molecule type: Small molecule
- Molecular weight: 346.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.78
- LogP: 1.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell viability at 1 uM incubated for 72 hrs by MTT 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: COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5415644
- Molecular weight: 426.24
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

## 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: COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5422297
- Molecular weight: 381.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL541636
- Molecule type: Small molecule
- Molecular weight: 438.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 5.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8765; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL390280
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 5.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of HT29 cells by sulforhodamine assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL105496
- Preferred name: 4-METHOXY CHALCONE
- Molecule type: Small molecule
- Molecular weight: 238.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54000; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccccc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL32147
- Preferred name: 2'-HYDROXYCHALCONE
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.29
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity (AA) against HaCaT keratinocytes.
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(C(=O)c2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
- Properties:
- ChEMBL ID: CHEMBL93818
- Molecule type: Small molecule
- Molecular weight: 388.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)cccc2Cc2cccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL46469
- Preferred name: ANTHRALIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 226.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.23
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum Tm90-C2B infected in human Erythrocyte measured after 72 hrs by SYBR green fluorescence dye based microplate reader analysis
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL269671
- Preferred name: ARTEMISININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: CCCCc1c(C)[nH]c2cc(OC)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5272942
- Molecular weight: 245.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full-length GST-tagged human B-RAF V600E mutant (417 to 766 residues) expressed in Baculovirus infected Sf9 cells using N-terminal His-tagged human MEK1 as substrate by Nu-page gel-based phosphor screen analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C1\CC2(CCCC2)Oc2ccccc21)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4241867
- Molecule type: Small molecule
- Molecular weight: 369.85
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.72
- LogP: 4.96
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: NCCCCCCC(=S)N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21
- Properties:
- ChEMBL ID: CHEMBL4244030
- Molecule type: Small molecule
- Molecular weight: 423.63
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.64
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to NanoLuc-tagged BRPF1 isoform 1 bromodomain (625 to 735 residues) (unknown origin) expressed in HEK293 cells co-transfected with histone H3.3-HaloTag using furimazine as substrate after 18 hrs by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Peregrin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL3828191
- Molecule type: Small molecule
- Molecular weight: 409.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.53
- LogP: 1.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.69

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.95; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL3827932
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.74
- LogP: 2.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KU812 cells expressing IM- sensitive wild type Bcr/Abl assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KU812
- Target name: KU812 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2ccc(N)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4586068
- Molecule type: Unknown
- Molecular weight: 446.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccc(N)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4559506
- Molecule type: Unknown
- Molecular weight: 443.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.73
- LogP: 4.57
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Glutamate NMDA receptor; Grin1/Grin2a
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(CCCNCCCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL42414
- Molecule type: Small molecule
- Molecular weight: 283.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL444851
- Molecule type: Small molecule
- Molecular weight: 299.41
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV2
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: O=C(O[C@H]1[C@H](Oc2c(O)cccc2COC(=O)C2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL463281
- Preferred name: COCHINCHISIDE B
- Molecule type: Small molecule
- Molecular weight: 544.51
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 189.28
- LogP: 0.13
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human MDA-MB-231 cells xenografted NMRI nu/nu mouse assessed as anomalous behaviour at 10 mg/kg, sc administered 5 days post tumor cell inoculation treated for 14 days followed by treatment pause for 6 days followed by treatment continuation on every second day until day 28 measured on day 7, 14 and day 28
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Fc1cc(F)cc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4065300
- Molecule type: Small molecule
- Molecular weight: 441.89
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.87
- LogP: 6.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## 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: FC(F)(F)c1csc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL4073912
- Molecule type: Small molecule
- Molecular weight: 480.93
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 74.76
- LogP: 6.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability of the compound in rat liver microsomes assessed as compound remaining at 0.1 uM after 30 mins by LC-MS/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(F)(F)F)c4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL3234077
- Molecule type: Small molecule
- Molecular weight: 417.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.33
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## 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 %; text Stable

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(C)(=O)=O)c4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL3234071
- Molecule type: Small molecule
- Molecular weight: 427.51
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 98.47
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for DDR1 kinase domain
- Assay organism: Homo sapiens
- Target name: Epithelial discoidin domain-containing receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL10
- Preferred name: SB-203580
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.63
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL103667
- Preferred name: DORAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 527.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 8.72