jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human placental microsomes CYP19 at 500 nM using androstenedione substrate
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Cn2cnc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1444873
- Molecule type: Small molecule
- Molecular weight: 242.71
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 3.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)c1cccnc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL934
- Preferred name: METYRAPONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 226.28
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.85
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP13
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)N4CCOCC4)CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL83282
- Molecule type: Small molecule
- Molecular weight: 517.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 125.48
- LogP: 2.26
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.82; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCN(C(=O)C(O)C(C)C)CC2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL252462
- Molecule type: Small molecule
- Molecular weight: 415.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 136.48
- LogP: -0.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Assay description: Growth inhibition of human A549 cells after 24 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: C[n+]1ccn(CCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2323427
- Molecule type: Small molecule
- Molecular weight: 487.6
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.62
- LogP: -0.11
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.19

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

## Reference Molecule A Other ChEMBL Evidence
- type GI; comment Toxic

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[n+]1ccn(CCCCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2323430
- Molecule type: Small molecule
- Molecular weight: 634.95
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 132.02
- LogP: 4.98
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged Bcl-xl/FITC-conjugated Bid interaction by fluorescence polarisation assay
- Target name: Bcl-xL/BH3-interacting domain death agonist
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)c1cc(-c2cc3c(CC(C)C)cc(-c4cc5c(C(C)C)cccc5nc4OC)cc3nc2OC)cc2nc(OC)ccc12
- Properties:
- ChEMBL ID: CHEMBL1253484
- Molecule type: Small molecule
- Molecular weight: 627.83
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.36
- LogP: 10.53
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL376408
- Preferred name: ABT 737
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 813.45
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 7.88
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TAMRA-FP labeling of ABHD6 in mouse brain homogenates at 20 uM by activity based protein profiling assay
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Monoacylglycerol lipase ABHD6
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccccc4)c3)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL3319619
- Molecule type: Small molecule
- Molecular weight: 481.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.14
- LogP: 4.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## 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: CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL3319620
- Molecule type: Small molecule
- Molecular weight: 481.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.14
- LogP: 4.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Aqueous solubility of compound in unbuffered H2O at pH 7 by absorbance spectroscopy based LC-MS analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2cc(C3CC(c4ccc(-c5ccc(C(F)(F)F)nc5)cc4)=NN3C(=O)CCCC(=O)NCCCN3CCOCC3)c(Cl)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4642782
- Molecule type: Unknown
- Molecular weight: 737.22
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.25
- LogP: 7.05
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.12

## 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: CCOc1ccc2cc(C3CC(c4ccc(Br)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4636224
- Molecule type: Unknown
- Molecular weight: 544.83
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.09
- LogP: 5.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of neuronal excitability in C57BL/6 mouse Neocortical neurons assessed as reduction in spontaneous calcium oscillation amplitude measured for 10 mins by Fluo-4 staining based FLIPR assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@@H]([C@@H]2c3cc4c(cc3CCN2C)OCO4)c2ccc3c(c21)OCO3
- Properties:
- ChEMBL ID: CHEMBL4516186
- Molecule type: Unknown
- Molecular weight: 383.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 58.62
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)[C@@H]([C@@H]1O[C@H](O)c3c1ccc1c3OCO1)N(C)CC2
- Properties:
- ChEMBL ID: CHEMBL4575453
- Molecule type: Unknown
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 69.62
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: DNA repair nuclease/redox regulator APEX1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\Nc1cc(C)nc2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4205877
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.67
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75; comment 622323

## Query Molecule B
- Canonical SMILES: COc1cccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)c1
- Properties:
- ChEMBL ID: CHEMBL404600
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.97
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human cDDP-resistant C13 cells after 72 hrs using crystal violet staining by spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: C13
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Fc1ccccc1-c1nnc2c(C(F)(F)F)nc3ccccc3n12
- Properties:
- ChEMBL ID: CHEMBL1278036
- Molecule type: Small molecule
- Molecular weight: 332.26
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.08
- LogP: 4.1
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C(F)(F)F)nc4ccccc4n23)c1
- Properties:
- ChEMBL ID: CHEMBL1277140
- Molecule type: Small molecule
- Molecular weight: 438.41
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.3
- LogP: 4.03
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity at human Prostanoid EP4 receptor in the human embryonic kidney (HEK) 293 cell line.
- Assay cell type: HEK293
- Target name: Prostaglandin E2 receptor EP4 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Cc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL446098
- Molecule type: Small molecule
- Molecular weight: 428.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 6.92
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 980; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: O=C(O)CCc1ccccc1-c1ccc(-c2ccccc2OCc2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL125110
- Molecule type: Small molecule
- Molecular weight: 414.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 6.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Escherichia coli pUC19 DNA photocleavage at 10 uM treated for 60 mins followed by irradiation at 575 nm for 60 mins by agarose gel electrophoresis in presence of sodium benzoate
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C(Cl)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21.[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3099808
- Molecule type: Small molecule
- Molecular weight: 930.15
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 6.25
- LogP: 0.93
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.12

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1/C(=C/C=C(Cl)/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL3099901
- Molecule type: Small molecule
- Molecular weight: 645.03
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 6.25
- LogP: 5.99
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding affinity to progesterone receptor (unknown origin) expressed in baculovirus-infected cell system after 1 hr by fluorescence polarization assay in presence of tetramethylrhodamine-labeled RU-486
- Assay organism: Homo sapiens
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccc(F)cc1O
- Properties:
- ChEMBL ID: CHEMBL3126942
- Molecule type: Small molecule
- Molecular weight: 397.37
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.03
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CC(C)(CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(F)cc2c1OCC2
- Properties:
- ChEMBL ID: CHEMBL3126944
- Molecule type: Small molecule
- Molecular weight: 423.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.03
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of serotonin transporter (unknown origin) assessed as suppression of synaptosomal uptake of serotonin
- Assay organism: Homo sapiens
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1237210
- Molecule type: Small molecule
- Molecular weight: 536.8
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 8.99
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O
- Properties:
- ChEMBL ID: CHEMBL536352
- Molecule type: Small molecule
- Molecular weight: 550.82
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 9.38
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PDL1 (unknown origin) assessed as reduction in PDL1/PD1 protein-protein interaction preincubated for 15 mins followed by PD1 addition and measured after 15 mins by HTRF binding assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death 1 ligand 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4089730
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## 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 IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCNC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4081869
- Molecule type: Small molecule
- Molecular weight: 448.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.82
- LogP: 4.48
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition [3H]diltiazem binding to calcium channels in isolated guinea pig skeletal muscle microsomal preparations
- Assay organism: Cavia porcellus
- Assay tissue: Muscle tissue
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H]2Cc3c(ccc(Br)c3OC)N(CCN(C)C)C(=O)[C@@H]2C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1204375
- Molecule type: Small molecule
- Molecular weight: 497.86
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.01
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: C=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL164658
- Molecule type: Small molecule
- Molecular weight: 412.96
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.78
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.3