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: Antagonist activity at human CXCR3
- Assay organism: Homo sapiens
- Target name: C-X-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(C2CCN(Cc3ccc(Cl)cc3)CC2)CCN1c1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1681851
- Molecule type: Small molecule
- Molecular weight: 621.44
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C(C)C)C2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1681883
- Molecule type: Small molecule
- Molecular weight: 518.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 4.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Myc-His-tagged EphB4 expressed in CHOK1 cells assessed as phosphorylation by ELISA
- Assay cell type: CHO-K1
- Target name: Ephrin type-B receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
- Properties:
- ChEMBL ID: CHEMBL496574
- Molecule type: Small molecule
- Molecular weight: 433.88
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.47
- LogP: 3.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 741; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(NS(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL496968
- Molecule type: Small molecule
- Molecular weight: 526.98
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 160.64
- LogP: 3.09
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells expressing FLT3-ITD mutant assessed as inhibition of cell proliferation measured after 72 hrs by celltiter-glo luminescent cell viability assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL124660
- Preferred name: TANDUTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 562.72
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.29
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in athymic nude BALB/cAJcL mouse xenografted with HCT116 cells assessed as mortality at 25 mg/kg, iv administered on days 1,3,5,8,10 and 12
- Assay organism: Mus musculus
- Assay cell type: HCT-116
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3633365
- Molecule type: Small molecule
- Molecular weight: 457.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## 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: N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2C=Cc2ccccc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3633534
- Molecule type: Small molecule
- Molecular weight: 455.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 5.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HL60 cells over-expressing DHODH at 2 times antiproliferative IC50 after 72 hrs in presence of 5 uM uridine by MTT assay
- 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: O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3600460
- Molecule type: Small molecule
- Molecular weight: 325.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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: Cc1c(-c2ccc(-c3ccccc3)cc2)nc2cnccc2c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4227722
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.08
- LogP: 4.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Calcium/calmodulin-dependent protein kinase type 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
- Properties:
- ChEMBL ID: CHEMBL4574669
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.41
- LogP: 1.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## 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: [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
- Properties:
- ChEMBL ID: CHEMBL5081774
- Molecule type: Unknown
- Molecular weight: 370.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.51
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against mouse HT22 cells assessed as reduction in cell viability at 25 uM by MTT assay
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1c2cc(O)ccc2nc2n1CCCN2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3323371
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.36
- LogP: 2.51
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## 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 Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: O=c1c2cc(O)ccc2nc2n1CCCN2
- Properties:
- ChEMBL ID: CHEMBL3323396
- Molecule type: Small molecule
- Molecular weight: 217.23
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.15
- LogP: 0.92
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells after 72 hrs by SRB 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: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O
- Properties:
- ChEMBL ID: CHEMBL4290191
- Molecule type: Small molecule
- Molecular weight: 895.85
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 214.03
- LogP: 5.15
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 660; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL481
- Preferred name: IRINOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 586.69
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55,940 from human CB1 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2415106
- Molecule type: Small molecule
- Molecular weight: 369.59
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 7.12
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2413161
- Molecule type: Small molecule
- Molecular weight: 367.58
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 6.89
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Keap1/Nrf2 interaction in human HaCaT cells assessed as increase in NQO1 protein expression at 10 uM incubated for 6 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: Keap1/Nrf2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4174651
- Molecule type: Small molecule
- Molecular weight: 615.64
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 180.71
- LogP: 2.81
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## 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: COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ncccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4166445
- Molecule type: Small molecule
- Molecular weight: 615.64
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 180.71
- LogP: 2.81
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Apelin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3184840
- Molecule type: Protein
- Molecular weight: 1533.83
- Heavy atoms: 108
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 20
- TPSA: 587.96
- LogP: -5.03
- Rotatable bonds: 44
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCNC/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4073382
- Molecule type: Small molecule
- Molecular weight: 1520.81
- Heavy atoms: 108
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 20
- TPSA: 599.99
- LogP: -5.52
- Rotatable bonds: 36
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NaV1.8 by electrophysiology
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 10 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL1271105
- Molecule type: Small molecule
- Molecular weight: 393.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.11
- LogP: 4.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccccc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1269991
- Molecule type: Small molecule
- Molecular weight: 407.9
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ER alpha mannosidase 1
- Assay organism: Homo sapiens
- Target name: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@H]1[C@@H](O)CN[C@@H]1CNCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2206829
- Molecule type: Small molecule
- Molecular weight: 319.45
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 67.76
- LogP: 0.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13080; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@@H](O)CN[C@@H]1CN[C@H](c1ccccc1)[C@@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL188227
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 84.75
- LogP: 0.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L1210 cells after 48 hrs by trypan blue staining method
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NCCCCNCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
- Properties:
- ChEMBL ID: CHEMBL429141
- Molecule type: Small molecule
- Molecular weight: 444.67
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 62.11
- LogP: 5.15
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: c1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
- Properties:
- ChEMBL ID: CHEMBL258876
- Molecule type: Small molecule
- Molecular weight: 539.77
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 36.09
- LogP: 8.33
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of luciferase expressing Leishmania infantum axenic amastigotes infected in human THP1 cells measured after 72 hrs by steady-glo luminescence assay
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1140; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.89