jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HT29 cells after 48 hrs by sulforhodamine B method
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)Nc1ccc(C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL259740
- Molecule type: Small molecule
- Molecular weight: 246.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## 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(NCCCl)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL160067
- Molecule type: Small molecule
- Molecular weight: 198.65
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 2.05
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-n1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
- Properties:
- ChEMBL ID: CHEMBL1342332
- Molecule type: Small molecule
- Molecular weight: 328.33
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 80.16
- LogP: 2.18
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2580; units nM; pChEMBL 5.59; comment Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL1409828
- Molecule type: Small molecule
- Molecular weight: 328.28
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.95
- LogP: 2.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK G1202R mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## 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: COc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4099660
- Molecule type: Small molecule
- Molecular weight: 518.08
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 96.45
- LogP: 5.22
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human A549 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc4ocnc43)nc2-1
- Properties:
- ChEMBL ID: CHEMBL4203917
- Molecule type: Small molecule
- Molecular weight: 389.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.45
- LogP: 2.22
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2057; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc4oc(-c5ccccn5)nc43)nc2-1
- Properties:
- ChEMBL ID: CHEMBL4207395
- Molecule type: Small molecule
- Molecular weight: 466.45
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.34
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Membrane permeabilization activity assessed as release of calcein from DOPC liposomes at lipid:compound ratio of 8 incubated for 30 mins by fluorescence assay
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCCOc1ccc2c(=O)c3c(O)cc(OCCCCN(CC)CC)cc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL3414835
- Molecule type: Small molecule
- Molecular weight: 498.66
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.38
- LogP: 5.65
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.2

## 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=c1c2ccc(O)cc2oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL468353
- Molecule type: Small molecule
- Molecular weight: 244.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.06
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: ALL-PO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL558642
- Preferred name: GSK-650394
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 6.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5725.43; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12
- Properties:
- ChEMBL ID: CHEMBL188678
- Molecule type: Small molecule
- Molecular weight: 413.5
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.68
- LogP: 5.66
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for TNIK kinase domain
- Assay organism: Homo sapiens
- Target name: TRAF2 and NCK-interacting protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL10
- Preferred name: SB-203580
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.63
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thioredoxin reductase in human A549/CDDP cells by DTNB dye based microplate spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: A549/CDDP
- Target name: Thioredoxin reductase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4442682
- Molecule type: Unknown
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.31
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4260; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C=C/c2nc(C)c(C)nc2C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4458105
- Molecule type: Unknown
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.31
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human neonatal foreskin fibroblasts cells
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL318384
- Molecule type: Small molecule
- Molecular weight: 458.58
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 110.77
- LogP: 2.19
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: O=C(CCCSC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL103556
- Molecule type: Small molecule
- Molecular weight: 491.61
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.53
- LogP: 3.79
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Enterococcus
- Target type: ORGANISM
- Target organism: Enterococcus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3237223
- Molecule type: Small molecule
- Molecular weight: 593.51
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 205.44
- LogP: 5.77
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.16

## 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(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3237224
- Molecule type: Small molecule
- Molecular weight: 593.51
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 205.44
- LogP: 5.77
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis MBP tagged MurF expressed in Escherichia coli Rosetta-gami (DE3) cells using UDP-GlcNAc as initial substrate pretreated with compound for 15 mins followed by substrate addition measured after 30 mins in presence of ATP by phosphate release based assay relative to control
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC/C=C\CCCC1CC(=O)c2ccccc2N1C
- Properties:
- ChEMBL ID: CHEMBL5199406
- Molecular weight: 355.57
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 6.95
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25800; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: COc1c(O)c2c3c(c1OC)CCN[C@H]3Cc1cc3c(cc1-2)OCO3.Cl
- Properties:
- ChEMBL ID: CHEMBL5171404
- Molecular weight: 377.82
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.18
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCC/C=C/C(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL83612
- Molecule type: Small molecule
- Molecular weight: 388.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 2.94
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCCCC/C=C/C/C=C\C/C=C\C/C=C\CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL7594
- Molecule type: Small molecule
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.22
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCT116 cellular proliferation
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)NCCN4CCOCC4)s3)n[nH]c1-2)NN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL118027
- Molecule type: Small molecule
- Molecular weight: 551.63
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 140.92
- LogP: 1.78
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 860; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)s1
- Properties:
- ChEMBL ID: CHEMBL117866
- Molecule type: Small molecule
- Molecular weight: 425.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.42
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LSD1 in human MGC803 cells assessed as induction of CD86 mRNA level in at 2.5 uM after 3 days by RT-qPCR method
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N/C(=N\O)c1ccc(/C=C/c2cc(O)c(O)cc2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4072238
- Molecule type: Small molecule
- Molecular weight: 349.18
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 99.07
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.17

## 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: N/C(=N\O)c1cccc(/C=C/c2cc(O)c(O)cc2Br)c1
- Properties:
- ChEMBL ID: CHEMBL4099241
- Molecule type: Small molecule
- Molecular weight: 349.18
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 99.07
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human NCI-H1944 cells expressing mutant KRAS incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1944
- Target name: NCI-H1944
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccoc2c3c(cc(NS(=O)(=O)c4cccs4)c12)OCO3
- Properties:
- ChEMBL ID: CHEMBL4293825
- Molecule type: Small molecule
- Molecular weight: 351.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.84
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16600; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CNC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2
- Properties:
- ChEMBL ID: CHEMBL4293956
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.96
- LogP: 2.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.08