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: Cytotoxicity against human CEM cells assessed as reduction in cell viability after 72 hrs by calcein-AM staining based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(NC(=O)Cn2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4762144
- Molecule type: Unknown
- Molecular weight: 535.6
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.62
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29700; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)Cn2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4786928
- Molecule type: Unknown
- Molecular weight: 493.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.55
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MiaPaCa2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)c2ccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL203172
- Molecule type: Small molecule
- Molecular weight: 463.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.26
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)c2ccc3c(NC4CCN(Cc5ccccc5)CC4)c4ccccc4nc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL204347
- Molecule type: Small molecule
- Molecular weight: 493.66
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 4.85
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Death-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
- Properties:
- ChEMBL ID: CHEMBL4574669
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.41
- LogP: 1.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## 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: CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL1230171
- Molecule type: Small molecule
- Molecular weight: 482.66
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 107.1
- LogP: 3.88
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to JAK2 V617F mutant (unknown origin) assessed as dissociation constant
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(CSc2nnc(NCC3CCCC3)s2)nc(Nc2ccc(F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5434007
- Molecular weight: 432.55
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 114.53
- LogP: 4.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Oc2ccc3[nH]c(COCC(=O)O)cc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5416600
- Molecular weight: 485.48
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 208.43
- LogP: 1.72
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in mouse assessed as potentiation of (+/-)-dopa-induced motor responses at 5 mg/kg, po administered 4 hrs before dopa challenge
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CCSC1
- Properties:
- ChEMBL ID: CHEMBL3276130
- Molecule type: Small molecule
- Molecular weight: 374.59
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.46
- LogP: 6.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.56

## 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: CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCCCC2)c2c(c1)OC(C)(C)C1=C2CCCS1.Cl
- Properties:
- ChEMBL ID: CHEMBL3276128
- Molecule type: Small molecule
- Molecular weight: 564.28
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.77
- LogP: 9.01
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins followed by ATP addition measured after 20 mins by spectrofluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O/N=C/c1cnn(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4161877
- Molecule type: Small molecule
- Molecular weight: 188.19
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.3
- LogP: 1.08
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## 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 897; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CCOCc1cn(-c2ccc(Cl)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4162056
- Molecule type: Small molecule
- Molecular weight: 237.69
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents by automated patchXpress planar patch clamp electrophysiology assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Potassium voltage-gated channel subfamily A member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3609073
- Molecule type: Protein
- Molecular weight: 4054.89
- Heavy atoms: 278
- Hydrogen bond donors: 63
- Hydrogen bond acceptors: 63
- TPSA: 1669.68
- LogP: -18.82
- Rotatable bonds: 68
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.21; units nM; pChEMBL 9.68

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3609095
- Molecule type: Unknown
- Molecular weight: 4443.16
- Heavy atoms: 304
- Hydrogen bond donors: 67
- Hydrogen bond acceptors: 69
- TPSA: 1830.17
- LogP: -20.34
- Rotatable bonds: 81
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 9.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at GPR40 in mouse MIN6 cells assessed as increase in 25 mM glucose-stimulated insulin secretion at 10 uM after 1 hr by ELISA
- Assay organism: Mus musculus
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1829174
- Preferred name: FASIGLIFAM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 524.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.13
- LogP: 5.31
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.34

## 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: CCO[C@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1
- Properties:
- ChEMBL ID: CHEMBL4091723
- Molecule type: Small molecule
- Molecular weight: 410.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 6.16
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of adipogenesis in 8 day differentiated human SGBS cells assessed as increase in UCP1 mRNA expression at 25 uM measured over 12 days by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: SGBS
- Target name: SGBS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)/C=C/CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4522023
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## 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: CCCCC/C=C/C(=O)CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4451056
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of Clostridium histolyticum peptidase domain of ColH at 1.25 uM using quenched fluorescent FSI-1 as substrate incubated for 2 min by rapid dilution assay
- Assay organism: Hathewaya histolytica
- Target name: Collagenase ColH
- Target type: SINGLE PROTEIN
- Target organism: Hathewaya histolytica

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(CC(C)C)C(=O)NO)nn1
- Properties:
- ChEMBL ID: CHEMBL5187038
- Molecular weight: 432.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.47
- LogP: 1.1
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.24

## 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: O=P(O)(O)c1nc2ccc(-c3ccc(Cl)cc3)cc2nc1P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5178826
- Molecular weight: 400.65
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 140.84
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human liver S9 fraction assessed as compound formation treated with 50 uM amiodarone for 60 mins by UPLC-Q/TOF mass spectrometry in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCNCCOc1c(I)cc(C(=O)c2c(CCCC(=O)O)oc3ccccc23)cc1I
- Properties:
- ChEMBL ID: CHEMBL3527058
- Molecule type: Small molecule
- Molecular weight: 647.25
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.77
- LogP: 5.27
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.17

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCNCC)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL447626
- Molecule type: Small molecule
- Molecular weight: 491.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.47
- LogP: 5.6
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse B16 cells
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: B16
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCn1nc2c3c(cc(C)cc31)C(=O)c1cc(OC)cc(OC)c1-2
- Properties:
- ChEMBL ID: CHEMBL243249
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.59
- LogP: 3.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNCCn1nc2c3c(cc(C)cc31)C(=O)c1cc(OC)cc(OC)c1-2
- Properties:
- ChEMBL ID: CHEMBL244745
- Molecule type: Small molecule
- Molecular weight: 436.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.62
- LogP: 3.5
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested in vitro for cytotoxic activity against L1210 Murine leukemia cell line
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CCn1c(=O)c2ccc(NCCN3CCNCC3)c3c(=O)c4ccccc4n(c1=O)c23.Cl
- Properties:
- ChEMBL ID: CHEMBL543635
- Molecule type: Small molecule
- Molecular weight: 499.02
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.09
- LogP: 0.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23.Cl
- Properties:
- ChEMBL ID: CHEMBL545510
- Molecule type: Small molecule
- Molecular weight: 486.02
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.06
- LogP: 2.3
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Pooled human liver microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 5 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 5 mM. Separate stock solutions of each substrate were prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution containing each substrate at five times its experimentally determined Km concentration.
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54; comment 1138440

## Query Molecule B
- Canonical SMILES: C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL638
- Preferred name: VORICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.85