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: Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL365062
- Molecule type: Small molecule
- Molecular weight: 505.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.34
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9690; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: NCc1ccc(F)c(C2CCN(C(=O)c3cccc(-c4nc(-c5cccs5)no4)c3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL186730
- Molecule type: Small molecule
- Molecular weight: 462.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.25
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.54; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CC[C@H]1CN2CCc3cc(O)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4214583
- Molecule type: Small molecule
- Molecular weight: 461.61
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 80.75
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Protein kinase C alpha
- Assay organism: Homo sapiens
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL303205
- Molecule type: Small molecule
- Molecular weight: 599.57
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 224.83
- LogP: 1.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9600; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL70078
- Molecule type: Small molecule
- Molecular weight: 551.5
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 199.92
- LogP: 2.57
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity againt multidrug-resistant human 2780AD cells
- Assay organism: Homo sapiens
- Assay cell type: A2780 ADR
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL90555
- Preferred name: VINCRISTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 824.97
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.17
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 895; units nM; pChEMBL 6.05

## 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: 0.15

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of basal activity of HCMV US28 delta300 mutant expressed in tetracyclin-induced HEK293 cells assessed as change in inositol phosphate accumulation using [3H]-myo-inositol by scintillation proximity assay
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc2ncn(CC3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)c2cc1C
- Properties:
- ChEMBL ID: CHEMBL4165476
- Molecule type: Small molecule
- Molecular weight: 420.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.62
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1584.89; units nM; pChEMBL 5.8
- type EC50; relation =; value 1515; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4160964
- Molecule type: Small molecule
- Molecular weight: 447.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.63
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MICOS complex subunit MIC60
- 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 = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5746.11; units nM; pChEMBL 5.24

## 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: 8.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Influenza A virus (A/Hong Kong/1/1968(H3N2)) PR8 hemagglutinin-3 by biolayer interferometry analysis
- Assay organism: Influenza A virus (A/Hong Kong/1/1968(H3N2))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)cc12
- Properties:
- ChEMBL ID: CHEMBL4102199
- Molecule type: Small molecule
- Molecular weight: 420.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.46
- LogP: 5.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(CSc2cccc(O)c2)n(C)c2cc(Br)c(O)cc12
- Properties:
- ChEMBL ID: CHEMBL4083290
- Molecule type: Small molecule
- Molecular weight: 436.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.69
- LogP: 4.82
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Phytotoxicity against Allium cepa (onion) assessed as growth inhibition of root length measured 7 days post treatment
- Assay organism: Allium cepa
- Target name: Allium cepa
- Target type: ORGANISM
- Target organism: Allium cepa

## Reference Molecule A
- Canonical SMILES: CCCON1C(=O)COc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL2228072
- Preferred name: 6-Cl-4-Pr-D-DIBOA
- Molecule type: Small molecule
- Molecular weight: 241.67
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 2.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: O=C1C(c2ccccc2)Oc2ccc(F)cc2N1O
- Properties:
- ChEMBL ID: CHEMBL2228071
- Preferred name: 6-F-2-Ph-D-DIBOA
- Molecule type: Small molecule
- Molecular weight: 259.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 2.68
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
- Assay organism: Equus caballus
- Assay tissue: Serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)N(C)CC)cc(CCCCC)cc1OC(=O)N(C)CC
- Properties:
- ChEMBL ID: CHEMBL4878990
- Molecule type: Unknown
- Molecular weight: 484.68
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.08
- LogP: 7.34
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.26

## 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: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
- Properties:
- ChEMBL ID: CHEMBL190461
- Preferred name: CANNABIDIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human NCI-H460 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49290; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(N3CCN(CCNCCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5272044
- Molecular weight: 681.27
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 86.78
- LogP: 5.99
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.17

## 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: COc1ccc2c(N3CCN(CCCNCCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)c3ccc(Cl)cc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL5280765
- Molecular weight: 695.3
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 86.78
- LogP: 6.38
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells assessed as inhibition of cell viability at 50 uM after 48 hrs by SRB assay relative to vehicle-treated control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/C=C/C(=O)c2ccc(N)cc2O)o1
- Properties:
- ChEMBL ID: CHEMBL2419928
- Molecule type: Small molecule
- Molecular weight: 243.26
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.46
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.49

## 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: O=c1cc(-c2c[nH]c3ccccc23)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL2419918
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.23
- LogP: 3.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against recombinant human Protein kinase C beta 2
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2cn(CCCN3CCCC3)c3ccccc23)=C1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL184042
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.37
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.58

## 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: Cc1ccccc1NC1=C(c2c[nH]c3ccccc23)C(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL435104
- Molecule type: Small molecule
- Molecular weight: 317.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.99
- LogP: 2.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
- Assay organism: Homo sapiens
- Target name: ATP-binding cassette sub-family C member 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35100; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL56337
- Preferred name: EPALRESTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MDA-MB-231 cells after 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: CC(C)=CCC[C@H](C)c1ccc(C)c2c1OCN(CCCCCO)C2
- Properties:
- ChEMBL ID: CHEMBL1630456
- Molecule type: Small molecule
- Molecular weight: 345.53
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.16
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@H](C)c1ccc(C)c(CO)c1O
- Properties:
- ChEMBL ID: CHEMBL3347471
- Molecule type: Small molecule
- Molecular weight: 248.37
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.65