jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Voltage-dependent N-type calcium channel subunit alpha-1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCOc1ccc(C(=O)N2c3ccccc3CCc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4791782
- Molecule type: Unknown
- Molecular weight: 400.52
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5398268
- Molecular weight: 494.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 5.63
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against NCI-H322 cell line using MTT assay(mutant p53)
- Assay organism: Homo sapiens
- Assay cell type: NCI-H322M
- Target name: NCI-H322M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL43
- Preferred name: AMSACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: [Cl-].c1ccc2c(c1)Nc1cccc3cc4[n+](c-2c13)CCC4
- Properties:
- ChEMBL ID: CHEMBL43453
- Molecule type: Small molecule
- Molecular weight: 294.79
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 15.91
- LogP: 0.8
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HL60 cells assessed as accumulation at G1 phase at 25 uM incubated for 72 hrs by flow cytometry (Rvb = 47.02 +/- 6.19%)
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171693
- Molecule type: Small molecule
- Molecular weight: 468.43
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## 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: CCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171692
- Molecule type: Small molecule
- Molecular weight: 440.38
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGF-induced SH2 domain of Stat5 phosphorylation at Tyr694 in human MDA-MB-468 cells at 5 uM treated 1.5 hrs before EGF challenge measured after 30 mins by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Signal transducer and activator of transcription 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)CCC(N)=O)C3)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1774973
- Molecule type: Small molecule
- Molecular weight: 846.86
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 209.73
- LogP: 5.62
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## 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: CCCC[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(C)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1774974
- Molecule type: Small molecule
- Molecular weight: 961.05
- Heavy atoms: 67
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 218.96
- LogP: 7.34
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the binding affinity against the opioid receptor in guinea pig brain using [3H]bremazocine
- Assay organism: Cavia porcellus
- Target name: Opioid receptors; mu/kappa/delta
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1OC1[C@H](OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
- Properties:
- ChEMBL ID: CHEMBL2112736
- Molecule type: Small molecule
- Molecular weight: 533.67
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 5.85
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1OC1[C@@H](OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314
- Properties:
- ChEMBL ID: CHEMBL2111914
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 3.54
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human cloned 5HT1A receptor by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL150161
- Molecule type: Small molecule
- Molecular weight: 361.84
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 722.3; units nM; pChEMBL 6.14
- type Ki; relation =; value 832; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: O=C(CCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL210578
- Molecule type: Small molecule
- Molecular weight: 401.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CHA from human Adenosine A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL17127
- Preferred name: SCH-58261
- Molecule type: Small molecule
- Molecular weight: 345.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.06
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 549; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL67026
- Molecule type: Small molecule
- Molecular weight: 375.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.29
- LogP: 2.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium berghei
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2204612
- Molecule type: Small molecule
- Molecular weight: 554.69
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 202.66
- LogP: 0.21
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: NCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)C(CCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2204611
- Molecule type: Small molecule
- Molecular weight: 540.67
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 202.66
- LogP: -0.18
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against Schoenoplectiella juncoides at 10 g a.i/ha measured after 14 days
- Assay organism: Schoenoplectiella juncoides
- Target name: Schoenoplectiella juncoides
- Target type: ORGANISM
- Target organism: Schoenoplectiella juncoides

## Reference Molecule A
- Canonical SMILES: Cn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc2cccc(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2269525
- Molecule type: Small molecule
- Molecular weight: 397.3
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 4.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc2cccc(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2269764
- Molecule type: Small molecule
- Molecular weight: 411.33
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on actin cytoskeleton in human diabetic primary keratinocytes assessed as formation of cellular protrusions at 10 nM after 2 hrs by rhodamine phalloidin-staining based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: Keratinocyte
- Target name: Keratinocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL289191
- Preferred name: LUPEOL
- Molecule type: Small molecule
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.02
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.42

## 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: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL23236
- Preferred name: BETULIN
- Molecule type: Small molecule
- Molecular weight: 442.73
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of 20S proteasome chymotrypsin-like activity in Balb/c mouse blood at 30 mg/kg, po measured at 2 to 24 hrs post dose using LLVY-AMC as substrate by fluorescence assay
- Assay organism: Mus musculus
- Assay tissue: Blood
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1NC(=O)c2ccccc2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4449200
- Molecule type: Unknown
- Molecular weight: 595.69
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 144.59
- LogP: 1.97
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## 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: COC[C@@H]1NC(=O)c2nccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4434719
- Molecule type: Unknown
- Molecular weight: 569.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 153.18
- LogP: 0.79
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H3122 cells assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H3122
- Target name: NCI-H3122
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4755011
- Molecule type: Unknown
- Molecular weight: 1014.6
- Heavy atoms: 71
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 247.43
- LogP: 5.96
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCCCCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4797636
- Molecule type: Unknown
- Molecular weight: 1069.73
- Heavy atoms: 75
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 250.23
- LogP: 7.55
- Rotatable bonds: 25
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Melatonin MT1 at 10 µM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_251600)
- Assay organism: Homo sapiens
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4585243
- Preferred name: BAY-7598
- Molecule type: Unknown
- Molecular weight: 505.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 120.61
- LogP: 3.6
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## 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; relation =; value 2; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)N1C[C@H](c2ccc(OC(F)(F)F)cc2)C[C@H](c2nc(C3CC3)no2)C1
- Properties:
- ChEMBL ID: CHEMBL4630644
- Preferred name: BAY-386
- Molecule type: Unknown
- Molecular weight: 514.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 105.84
- LogP: 3.27
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Porcine renin
- Assay organism: Sus scrofa
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL314065
- Molecule type: Small molecule
- Molecular weight: 644.82
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 166.49
- LogP: 3.12
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)[C@H](CC(C)C)NCC(=O)N[C@@H](Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2370009
- Molecule type: Small molecule
- Molecular weight: 701.91
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 178.52
- LogP: 2.96
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12
- Properties:
- ChEMBL ID: CHEMBL2018793
- Molecule type: Small molecule
- Molecular weight: 267.31
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 81
- LogP: -0.34
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3830; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: O=C1CCS[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N12
- Properties:
- ChEMBL ID: CHEMBL3310876
- Molecule type: Small molecule
- Molecular weight: 249.29
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 101.23
- LogP: -2.26
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.85