jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Growth inhibition of monkey COS1 cells at 0.63 uM after 48 hrs by MTT assay
- Assay organism: Macaca mulatta
- Assay cell type: COS-1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)C(O)(CC(=O)O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL235362
- Molecule type: Small molecule
- Molecular weight: 206.15
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.13
- LogP: -1.16
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL221542
- Preferred name: BETA-SITOSTEROL
- Molecule type: Small molecule
- Molecular weight: 414.72
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX2
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N/OCc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL442441
- Molecule type: Small molecule
- Molecular weight: 353.21
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.92
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccc(Cl)cc1)c(C)n2Cc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL254377
- Molecule type: Small molecule
- Molecular weight: 511.85
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.26
- LogP: 6.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TNF-alpha-induced NF-kappaB activation in human HCT116 cells at 1 mM after 6 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL108545
- Preferred name: METHYL SALICYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 152.15
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.18
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.61

## 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: Nc1ccc(O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL704
- Preferred name: MESALAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against EV71 infected in human RD cells assessed as protection against virus infection after 72 hrs by MTS assay
- Assay organism: Enterovirus A71
- Assay cell type: RD
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL117
- Preferred name: CHRYSIN
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15890; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cc(=O)c3c(O)cc(OP(=O)(OC(C)C)OC(C)C)cc3o2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL3896960
- Molecule type: Small molecule
- Molecular weight: 494.43
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 133.89
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on GFRP1(NR4A1) dependent reporter activity in HEK293 cells at 20 uM
- Assay cell type: HEK293
- Target name: Nuclear receptor subfamily 4immunitygroup A member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961797
- Preferred name: SR9011
- Molecule type: Small molecule
- Molecular weight: 479.05
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.72
- LogP: 5.53
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## 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: CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961796
- Preferred name: SR9009
- Molecule type: Small molecule
- Molecular weight: 437.95
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.92
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig pancreatic lipase assessed as hydrolysis of p-nitrophenylbutyrate to p-nitrophenol
- Assay organism: Sus scrofa
- Target name: Pancreatic triacylglycerol lipase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
- Properties:
- ChEMBL ID: CHEMBL175247
- Preferred name: ORLISTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 495.75
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 6.88
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@]32CO2)O1
- Properties:
- ChEMBL ID: CHEMBL2334103
- Preferred name: ROTENOISIN A
- Molecule type: Small molecule
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.68
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in water
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Br)c(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL1094286
- Molecule type: Small molecule
- Molecular weight: 379.12
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.13
- LogP: 2.04
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Soluble

## Query Molecule B
- Canonical SMILES: CCCc1cc(O)c2c(c1)C(=O)c1cc(O)c(CNCCS(=O)(=O)O)c(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4435795
- Molecule type: Unknown
- Molecular weight: 435.45
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 161.23
- LogP: 1.51
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRAF V600E mutant (unknown origin) after 1 to 1.5 hrs by FRET-based Z'-Lyte assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL3234756
- Molecule type: Small molecule
- Molecular weight: 564.61
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.36
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
- Properties:
- ChEMBL ID: CHEMBL3234752
- Molecule type: Small molecule
- Molecular weight: 550.59
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.36
- LogP: 5.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
- Assay organism: Homo sapiens
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL521398
- Molecule type: Small molecule
- Molecular weight: 439.24
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 7.22
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL217118
- Molecule type: Small molecule
- Molecular weight: 526.56
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 7.75
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of microtubule network disruption in human A549 cells at 25 nM incubated for 48 hrs by immunohistochemistry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)c1cn(Cc2ccc(F)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL3335080
- Molecule type: Small molecule
- Molecular weight: 518.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.73
- LogP: 4.92
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

## 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(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for antibacterial activity against Streptococcus pneumoniae; IA means Inactive
- Assay organism: Streptococcus pneumoniae
- Target name: Streptococcus pneumoniae
- Target type: ORGANISM
- Target organism: Streptococcus pneumoniae

## Reference Molecule A
- Canonical SMILES: CCCCCCC/C=C\C[C@@H]1CCC[C@@H]2CCCN21
- Properties:
- ChEMBL ID: CHEMBL54150
- Molecule type: Small molecule
- Molecular weight: 263.47
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.42

## 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: CCCCCCC/C=C/C[C@@H]1CCC[C@@H]2CCCN21
- Properties:
- ChEMBL ID: CHEMBL53632
- Molecule type: Small molecule
- Molecular weight: 263.47
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in HEK293 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCN(c2ccc3c(c2)C(N(CCCO)C(=O)OCc2ccccc2)CCC3)CC1
- Properties:
- ChEMBL ID: CHEMBL5439530
- Molecular weight: 465.64
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.25
- LogP: 4.62
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 135; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: COCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
- Properties:
- ChEMBL ID: CHEMBL5402989
- Molecular weight: 437.58
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.25
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HT-29 cells assessed as reduction in cell viability after 96 hrs by MTT assay
- 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: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3970; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: S=C(N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21)N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL4242762
- Molecule type: Small molecule
- Molecular weight: 408.57
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.89
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
- Assay cell type: CHO-K1
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc2c(Sc3cccc(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2c1
- Properties:
- ChEMBL ID: CHEMBL282398
- Molecule type: Small molecule
- Molecular weight: 491.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.15
- LogP: 6.07
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COc1cccc(Sc2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL28948
- Molecule type: Small molecule
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 5.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mitochondrial MAO-A in rat liver homogenates using [14C]-(5-hydroxy-triptamine) as substrate preincubated for 30 mins by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2022925
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2022928
- Molecule type: Small molecule
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.86
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.82