jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O/N=c1/ccc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1956579
- Molecule type: Small molecule
- Molecular weight: 161.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.73
- LogP: 1.72
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: Cc1cc(C)o/c(=N/O)c1
- Properties:
- ChEMBL ID: CHEMBL1956578
- Molecule type: Small molecule
- Molecular weight: 139.15
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.73
- LogP: 1.19
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: RXF 393
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2oc(-c3cccc(C(=O)Nc4ccc(Br)cc4)c3)cc(=O)c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5280363
- Molecular weight: 510.34
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87
- LogP: 5.5
- Rotatable bonds: 6
- 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 = 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: COc1cc2oc(-c3cccc(C(=O)Nc4ccc(C)cc4)c3)cc(=O)c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5273112
- Molecular weight: 445.47
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human A549 cells overexpressing GLUT1 assessed as increase in fluorescence intensity at 25 uM measured after 1 hr by DAPI staining based confocal fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOC3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
- Properties:
- ChEMBL ID: CHEMBL5198802
- Molecular weight: 906.09
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 255.53
- LogP: 2.54
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.05

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOC3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
- Properties:
- ChEMBL ID: CHEMBL5180589
- Molecular weight: 1111.25
- Heavy atoms: 76
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 20
- TPSA: 366.77
- LogP: 0.46
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV genotype 1b NS3/4A protease
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCCS(=O)(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL3114437
- Molecule type: Small molecule
- Molecular weight: 786.01
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 173.96
- LogP: 4.95
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCCS(=O)(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL3114433
- Molecule type: Small molecule
- Molecular weight: 668.84
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 148.02
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human extracellular domain deleted TRKA V573M mutant expressed in mouse NIH3T3 cells assessed as reduction in TRKA phosphorylation incubated for 1 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3889654
- Preferred name: LAROTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1018; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dynamin-2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2312430
- Molecule type: Small molecule
- Molecular weight: 371.61
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.2
- LogP: 5.82
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.4

## 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: O=C1C=C(Nc2ccc(C(=O)O)cc2)C(=O)C=C1Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3329968
- Molecule type: Small molecule
- Molecular weight: 378.34
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.8
- LogP: 2.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta lactamase TEM-1 in Escherichia coli assessed as decrease in enzyme activity using nitrocefin as chromogenic substrate incubated for 10 mins by fluorescence plate reader analysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=C[C@@H]2CN(C(=O)N2OC(F)(F)C(=O)O)[C@@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4778618
- Molecule type: Unknown
- Molecular weight: 291.21
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 113.17
- LogP: -0.48
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(O[C@H](F)C(=O)O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4799965
- Molecule type: Unknown
- Molecular weight: 273.22
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 113.17
- LogP: -0.78
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum butyrylcholinesterase using butyrylthiocholine chloride as substrate preincubated for 15 mins before substrate addition by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCC(=O)Nc1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2011199
- Molecule type: Small molecule
- Molecular weight: 465
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.23
- LogP: 5.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2340; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCCCC1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2011200
- Molecule type: Small molecule
- Molecular weight: 462.98
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.23
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Urokinase plasminogen activator surface receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3938153
- Molecule type: Small molecule
- Molecular weight: 546.65
- Heavy atoms: 38
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 238.87
- LogP: -1.39
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.9; units nM; pChEMBL 8.05; comment 214731

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(CN)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3647988
- Molecule type: Small molecule
- Molecular weight: 476.56
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 200.49
- LogP: -1.36
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] muscimol from rat GABA A receptor
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: On1ncc(C2CCNCC2)c1-c1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL2420452
- Molecule type: Small molecule
- Molecular weight: 233.28
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.76
- LogP: 0.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7244.36; units nM; pChEMBL 5.14
- type Ki; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: On1cc(C2CCNCC2)c(-c2cn(Cc3ccccc3)c(-c3ccccc3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL2420450
- Molecule type: Small molecule
- Molecular weight: 399.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.9
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of avian influenza virus (H5N1) matrix 2 protein S31N/L26I double mutant expressed in HEK293 cells by path clamp electrophysiology method
- Assay organism: Influenza A virus
- Assay cell type: HEK293
- Target name: Matrix protein 2
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](N)C[C@@H]2C[C@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL1097727
- Molecule type: Small molecule
- Molecular weight: 153.27
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.02
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.57

## 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: Cl.NC12CC3CC(CC1C3)C2
- Properties:
- ChEMBL ID: CHEMBL1096399
- Molecule type: Small molecule
- Molecular weight: 173.69
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.95
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA assessed as hypsochromic shift at 10 uM by fluorescence emission spectrum analysis
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: S=C(N/N=C\c1ccnc2ccccc12)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4549123
- Molecule type: Unknown
- Molecular weight: 306.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## 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: COc1ccc(NC(=S)N/N=C\c2ccnc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4436849
- Molecule type: Unknown
- Molecular weight: 336.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.54
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human H522-T1 cells after 96 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: H522-T1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)C3=CC(=O)C(=O)c4[nH]cc(c43)C[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL2333072
- Preferred name: MYCOLEPTODISCIN B
- Molecule type: Small molecule
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.16
- LogP: 4.08
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Imidazoleglycerol-phosphate dehydratase
- Target type: SINGLE PROTEIN
- Target organism: Cryptococcus neoformans var. neoformans B-3501A

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccs1)NC(Cn1cncn1)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL63147
- Molecule type: Small molecule
- Molecular weight: 330.31
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 117.34
- LogP: 0.24
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: O=C(NC(Cn1cncn1)CP(=O)(O)O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL293454
- Molecule type: Small molecule
- Molecular weight: 274.22
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 117.34
- LogP: -0.65
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of phosphorylated AKT protein expression in human BT474 cells at 2 times GI50 after 24 hrs by Western immunoblotting
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: BT-474
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1cc2c(-c3cc(OCC(N)=O)c(Cl)cc3Cl)nc(N)nc2s1
- Properties:
- ChEMBL ID: CHEMBL555136
- Molecule type: Small molecule
- Molecular weight: 440.31
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 133.22
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## 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: CCNC(=O)c1cc2c(-c3cc(ONC4CCCCC4)c(Cl)cc3Cl)nc(N)nc2s1
- Properties:
- ChEMBL ID: CHEMBL560298
- Molecule type: Small molecule
- Molecular weight: 480.42
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 102.16
- LogP: 5.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in CYP19 mRNA expression in SKBr3 cells after 24h exposure to 25uM relative to control
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)Oc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL202030
- Molecule type: Small molecule
- Molecular weight: 316.38
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 89.75
- LogP: 2.56
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.57

## 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: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL7162
- Preferred name: NS-398
- Molecule type: Small molecule
- Molecular weight: 314.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1