jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IA
- Label type: binary
- Binary semantics: activity
- Assay description: Effective concentration required to increase the oxidation of lactate in cellular assay using Human Skin Fibroblasts; Inactive
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL84361
- Molecule type: Small molecule
- Molecular weight: 259.39
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.8

## 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 IA; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL80049
- Molecule type: Small molecule
- Molecular weight: 217.31
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His6-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli interaction with Nrf2 assessed as displacement of FITC-betaAla-DEETGEF-OH from Keap1 Kelch domain after 30 mins by FP assay
- Assay organism: Homo sapiens
- Target name: Kelch-like ECH-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3908796
- Molecule type: Protein
- Molecular weight: 835.82
- Heavy atoms: 59
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 364.34
- LogP: -3.55
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 248; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3967367
- Molecule type: Protein
- Molecular weight: 980.98
- Heavy atoms: 69
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 439.53
- LogP: -3.66
- Rotatable bonds: 32
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Enterococcus hirae ATCC 10541 at 400 ug/disc after 18 hrs by disc diffusion assay
- Assay organism: Enterococcus hirae
- Target name: Enterococcus hirae
- Target type: ORGANISM
- Target organism: Enterococcus hirae

## Reference Molecule A
- Canonical SMILES: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)OCCOCCOCCOC)O3)O2)O1
- Properties:
- ChEMBL ID: CHEMBL255917
- Molecule type: Small molecule
- Molecular weight: 817.07
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 170.06
- LogP: 4.41
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.12

## 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: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
- Properties:
- ChEMBL ID: CHEMBL256105
- Preferred name: MONENSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 670.88
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 153.37
- LogP: 4.27
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit growth of human carcinoma epidermoid (A431) cell line
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)/C=C/CN(C)C)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
- Properties:
- ChEMBL ID: CHEMBL116857
- Molecule type: Small molecule
- Molecular weight: 480.37
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.28
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2520; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL326811
- Molecule type: Small molecule
- Molecular weight: 407.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.81
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)cn[nH]1
- Properties:
- ChEMBL ID: CHEMBL1945852
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## 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 Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC1=NNC(=O)CC1c1ccc(OC2CCN(C3CCC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1945846
- Molecule type: Small molecule
- Molecular weight: 341.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BACE1 FRET Assay: Ten μL of each dilution is added to each well on row A to H of a corresponding low protein binding black plate containing the reaction mixture (25 μL of 50 mM KH2PO4, pH 4.6, 1 mM TRITON® X-100, 1 mg/mL Bovine Serum Albumin, and 15 μM of FRET substrate) (See Yang, et. al., J. Neurochemistry, 91(6) 1249-59 (2004)). The content is mixed well on a plate shaker for 10 minutes. Fifteen μL of two hundred pM human BACE1(1-460):Fc (See Vasser, et al., Science, 286, 735-741 (1999)) in the KH2PO4 buffer is added to the plate containing substrate and test compounds to initiate the reaction. The RFU of the mixture at time 0 is recorded at excitation wavelength 355 nm and emission wavelength 460 nm, after brief mixing on a plate shaker. The reaction plate is covered with aluminum foil and kept in a dark humidified oven at room temperature for 16 to 24 h. The RFU at the end of incubation is recorded with the same excitation and emission settings used at time 0.
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1nc(N2C[C@H]3CSC(N)=[N+](c4cnccn4)[C@H]3C2)ncc1F
- Properties:
- ChEMBL ID: CHEMBL4110028
- Molecule type: Small molecule
- Molecular weight: 390.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.06
- LogP: 0.84
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.47
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 105; units nM; pChEMBL 6.98; comment 392710

## Query Molecule B
- Canonical SMILES: CC(C)(O)c1nc(N2C[C@H]3CSC(N)=N[C@@]3(c3cccnc3)C2)ncc1F
- Properties:
- ChEMBL ID: CHEMBL3905742
- Molecule type: Small molecule
- Molecular weight: 388.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 100.52
- LogP: 1.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to KOR (unknown origin) assessed as inhibition constant by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCCNC(=O)c1ccc2ccccc2n1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5201355
- Molecular weight: 333.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 3.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3576; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CN(CCCNC(=O)c1cc2ccccc2o1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5169420
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.48
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans at 50 ug/disk after 24 hrs by agar plate diffusion assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C/C=C/c1oc2c(c(=O)c1O)N[C@H](O)C2=O
- Properties:
- ChEMBL ID: CHEMBL452363
- Preferred name: PYRANONIGRIN A
- Molecule type: Small molecule
- Molecular weight: 223.18
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 99.77
- LogP: 0.31
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.63

## 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/c1oc2c(O)c(OC)n(O)c2c(=O)c1O
- Properties:
- ChEMBL ID: CHEMBL512228
- Preferred name: PYRANONIGRIN C
- Molecule type: Small molecule
- Molecular weight: 253.21
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.06
- LogP: 1.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 96 hrs by trypan blue exclusion 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: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1771376
- Molecule type: Small molecule
- Molecular weight: 393.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.08
- LogP: 2.89
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2013119
- Preferred name: RIGOSERTIB SODIUM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 473.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 123.22
- LogP: -1.53
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC5 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL253788
- Molecule type: Small molecule
- Molecular weight: 912.06
- Heavy atoms: 67
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 8
- TPSA: 286.59
- LogP: 2.01
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.06

## 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 IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL411391
- Molecule type: Small molecule
- Molecular weight: 830
- Heavy atoms: 60
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 9
- TPSA: 309.37
- LogP: 0.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Dose response validation of uHTS antagonist hits from Gli-SUFU in a luminescent cytotoxicity assay. (Class of assay: confirmatory)
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCOCCCNc1[nH]cnc2c3ccccc3nc1-2
- Properties:
- ChEMBL ID: CHEMBL1425438
- Molecule type: Small molecule
- Molecular weight: 298.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## 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 IC50; value 20000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Fc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL1420175
- Molecule type: Small molecule
- Molecular weight: 392.34
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.38
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells after 72 hrs by WST-1 colorimetric test
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(CP(=O)(O)O)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL438856
- Molecule type: Small molecule
- Molecular weight: 434.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 90.2
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## 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@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL396450
- Molecule type: Small molecule
- Molecular weight: 250.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 2.86
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 in rat liver Microsome using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL91
- Preferred name: MICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.14
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.02; units nM; pChEMBL 10.7

## Query Molecule B
- Canonical SMILES: CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5170790
- Molecular weight: 484.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 7.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HCT15 cells at 10 uM assessed as cell growth inhibition relative to control
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: HCT-15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1082102
- Molecule type: Small molecule
- Molecular weight: 435.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 169.02
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1079419
- Molecule type: Small molecule
- Molecular weight: 466.46
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 161.39
- LogP: 1.23
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0