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: Inhibition of Aurora A phosphorylation at Thr288 residue in human HeLa cells after 12 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL4563026
- Molecule type: Unknown
- Molecular weight: 631.13
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 131.18
- LogP: 7.11
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.16

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

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

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Ex vivo inhibition of FP-TAMRA probe binding to carboxylesterase in mouse liver at 3 to 50 mg/kg, ip after 4 hrs by gel-based competitive activity based protein profiling assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#CCO[C@@H]1CC[C@H](Cc2ccccc2)N(C(=O)n2ncc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL3895863
- Molecule type: Small molecule
- Molecular weight: 542.59
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C/C=C/C=O
- Properties:
- ChEMBL ID: CHEMBL1086445
- Preferred name: CROTONALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 70.09
- Heavy atoms: 5
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 0.76
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells
- Assay organism: Homo sapiens
- Assay cell type: V79 MZh
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1CCc2cc(-c3cccnc3)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL460178
- Molecule type: Small molecule
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.12
- LogP: 3.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: c1cncc(-c2ccc3c(c2)OCCO3)c1
- Properties:
- ChEMBL ID: CHEMBL462092
- Molecule type: Small molecule
- Molecular weight: 213.24
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 31.35
- LogP: 2.52
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.81
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN1CCC(=C2c3ccccc3C3=C(c4ccccc42)C2(C)C=CC3O2)CC1
- Properties:
- ChEMBL ID: CHEMBL3248374
- Molecule type: Small molecule
- Molecular weight: 367.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.17
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.6

## 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: COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3290999
- Molecule type: Small molecule
- Molecular weight: 521.62
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 106.61
- LogP: 5.52
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Saccharomyces cerevisiae DHODH expressed in Plasmodium falciparum Dd2 by [3H]-hypoxanthine incorporation assay
- Assay organism: Saccharomyces cerevisiae
- Target name: Dihydroorotate dehydrogenase (fumarate)
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: CCn1cc/c(=N\c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)cc21
- Properties:
- ChEMBL ID: CHEMBL2381816
- Molecule type: Small molecule
- Molecular weight: 392.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.29
- LogP: 6.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCn1cc/c(=N\c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)c2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL2381930
- Molecule type: Small molecule
- Molecular weight: 458.87
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.75
- LogP: 7.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive binding affinity to human PXR LBD (111 to 434) up to 46 uM by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL1351761
- Preferred name: DINALINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 227.27
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.14
- LogP: 2.1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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 Inactive

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1735
- Preferred name: INDINAVIR SULFATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 711.88
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 192.63
- LogP: 2.21
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of GPR109A receptor in CHOK1 cells assessed as ERK1/2 MAP kinase activation by ELISA
- Assay cell type: CHO-K1
- Target name: Hydroxycarboxylic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(=O)O)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL238002
- Molecule type: Small molecule
- Molecular weight: 154.17
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 1.23
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## 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: O=C(O)c1cc(Cc2cccc(Cl)c2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL394441
- Molecule type: Small molecule
- Molecular weight: 236.66
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS method
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4068896
- Molecule type: Small molecule
- Molecular weight: 509.39
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.37
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.27

## 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 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
- Properties:
- ChEMBL ID: CHEMBL4089245
- Molecule type: Small molecule
- Molecular weight: 456.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.6
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus B14 infected in human H1HeLa cells assessed as protection against virus induced cytopathic effect after 3 days by MTT assay
- Assay organism: rhinovirus B14
- Target name: rhinovirus B14
- Target type: ORGANISM
- Target organism: rhinovirus B14

## Reference Molecule A
- Canonical SMILES: Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
- Properties:
- ChEMBL ID: CHEMBL29609
- Preferred name: PLECONARIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.18
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2ccc(Oc3ccnc(C(=O)NC)c3)c(Cl)c2s1
- Properties:
- ChEMBL ID: CHEMBL4100582
- Molecule type: Small molecule
- Molecular weight: 390.85
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.52
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of LTD4 induced contraction of guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C\C=C/C=C/C=C/C1CC(CCC(=O)OC)=NO1
- Properties:
- ChEMBL ID: CHEMBL86414
- Molecule type: Small molecule
- Molecular weight: 345.48
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.89
- LogP: 5.28
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C\C=C/C=C/C=C/c1conc1CCCC(=O)OC
- Properties:
- ChEMBL ID: CHEMBL89466
- Molecule type: Small molecule
- Molecular weight: 357.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 5.82
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL601022
- Molecule type: Small molecule
- Molecular weight: 553.69
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.09
- LogP: 5.5
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CC(CCN1CCN(c2ccccc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL603092
- Molecule type: Small molecule
- Molecular weight: 423.58
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.65
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human U-937 cells assessed as reduction in cell viability measured after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(=O)/c(=C/CCCCCCCCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4757025
- Molecule type: Unknown
- Molecular weight: 438.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 4.26
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.35

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)/c(=C/CCCCCCC)[nH]c(=O)/c1=C/c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4751796
- Molecule type: Unknown
- Molecular weight: 382.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 2.7
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4cccc(CNCCCCCCNCCSSCCNCCCCCCNCc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL216443
- Molecule type: Small molecule
- Molecular weight: 1161.56
- Heavy atoms: 82
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 20
- TPSA: 235.74
- LogP: 7.26
- Rotatable bonds: 33
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81.28; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL430717
- Molecule type: Small molecule
- Molecular weight: 495.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 112.27
- LogP: 3.09
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP26 in human liver microsomes
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 26A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL1766005
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.15
- LogP: 5.57
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
- Properties:
- ChEMBL ID: CHEMBL1831092
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA12 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4753439
- Molecule type: Unknown
- Molecular weight: 516.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 130.08
- LogP: 2.56
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9190; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3633819
- Molecule type: Small molecule
- Molecular weight: 570.48
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 132.88
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.01