jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NC(=O)OCCO)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3542381
- Molecule type: Small molecule
- Molecular weight: 508.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.75
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CCNC1(C(N)=O)CCN(c2ncnc3c2n[14c](-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL3526399
- Molecule type: Small molecule
- Molecular weight: 548.88
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.96
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-ketoacyl-[acyl-carrier-protein] synthase III
- Target type: SINGLE PROTEIN
- Target organism: Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(O)c1C(=O)O)c1ccc(Br)c(Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL191827
- Molecule type: Small molecule
- Molecular weight: 428.24
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 4.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(O)c1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL370931
- Molecule type: Small molecule
- Molecular weight: 425.44
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 5.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL3964073
- Molecule type: Small molecule
- Molecular weight: 422.29
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 3.88
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: Nc1nc2c(s1)CC(n1nc(-c3cc(F)c4[nH]ccc4c3)c3c(N)ncnc31)CC2
- Properties:
- ChEMBL ID: CHEMBL4216036
- Molecule type: Small molecule
- Molecular weight: 420.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 124.32
- LogP: 3.46
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peritoneal macrophage
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: O=C(c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1)c1cnc2ccc(Br)cn12
- Properties:
- ChEMBL ID: CHEMBL4207217
- Molecule type: Small molecule
- Molecular weight: 503.81
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.73
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for aspartyl protease inhibition selectivity relative to renin
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL165706
- Molecule type: Small molecule
- Molecular weight: 796.03
- Heavy atoms: 58
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 187.43
- LogP: 5.39
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL167514
- Molecule type: Small molecule
- Molecular weight: 743.95
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 205.5
- LogP: 3.93
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AR (unknown origin) at 3 uM incubated for 6 hrs by ingenuity upstream regulator analysis
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## 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: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
- Properties:
- ChEMBL ID: CHEMBL4282264
- Preferred name: A-485
- Molecule type: Small molecule
- Molecular weight: 536.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.05
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC1 in human U-937 cells assessed as increase in acetyl-histone H3 level at IC50 incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2ncnc3c2ncn3Cc2ccc(C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5571145
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.19
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## 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: O=C(NO)c1ccc(Cn2cnc3c(Nc4ccc(Br)cc4F)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5572410
- Molecular weight: 457.26
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.96
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Micrococcus luteus DSM 348 after 18 hrs by twofold serial dilution method
- Assay organism: Micrococcus luteus
- Target name: Micrococcus luteus
- Target type: ORGANISM
- Target organism: Micrococcus luteus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL449195
- Molecule type: Small molecule
- Molecular weight: 586.95
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 12.97
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.51
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL502595
- Molecule type: Small molecule
- Molecular weight: 655.06
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 14.69
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## 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]vasopressin from human vasopressin V1a receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(Cc1cccnc1)C(=O)c1ccc(Cl)c([C@]2(C)C(=O)N(Cc3ccc(OC)cc3OC)c3ccc(Cl)cc32)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1253499
- Molecule type: Small molecule
- Molecular weight: 641
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.97
- LogP: 7.34
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 143; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL31065
- Molecule type: Small molecule
- Molecular weight: 608.57
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.09
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Retinoic acid receptor RXR-gamma was evaluated in a competitive binding assay.
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1Oc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL105805
- Molecule type: Small molecule
- Molecular weight: 338.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 5.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL98172
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Sialidase-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(Oc4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4062382
- Molecule type: Small molecule
- Molecular weight: 510.5
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 176.26
- LogP: 0.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4089157
- Molecule type: Small molecule
- Molecular weight: 432.43
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 167.03
- LogP: -0.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kbeta-mediated AKT SER473 phosphorylation in human MDA-MB-468 cells after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@H](C)C4)nc23)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1957870
- Molecule type: Small molecule
- Molecular weight: 406.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.77
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Cc1c(Cn2c(C)cn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1957857
- Molecule type: Small molecule
- Molecular weight: 406.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.77
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Somatostatin receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL502511
- Molecule type: Protein
- Molecular weight: 1107.33
- Heavy atoms: 78
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 332.14
- LogP: 1.28
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL500326
- Molecule type: Protein
- Molecular weight: 1079.32
- Heavy atoms: 76
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 329.06
- LogP: 1.15
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against Homo sapiens (human) IMR32 cells assessed as cell growth inhibition at 1 x 10'-5 M after 48 hr by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: IMR-32
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL1450202
- Molecule type: Small molecule
- Molecular weight: 266.13
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL2236658
- Molecule type: Small molecule
- Molecular weight: 266.13
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2D6-mediated dextromethorphan metabolism
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nnc(C)o2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2181527
- Molecule type: Small molecule
- Molecular weight: 478.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 121.54
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cccnn2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2181525
- Molecule type: Small molecule
- Molecular weight: 474.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.4
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0