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 CXCR4 in human GBM2 cells assessed as reduction of total AKT level at 1 uM after 8 hrs by immunoblotting assay
- Assay organism: Homo sapiens
- Assay cell type: GBM2
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL2311028
- Preferred name: PLERIXAFOR OCTAHYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 794.48
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.28

## 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: C[C@@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL2170299
- Molecule type: Small molecule
- Molecular weight: 451.14
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 30.54
- LogP: 4.82
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 8505C cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 8505C
- Target name: 8505C
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL4160854
- Molecule type: Small molecule
- Molecular weight: 522.35
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 87.99
- LogP: 6.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against ddY mouse macrophages after 20 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Macrophage
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Oc1ccc2cc1Oc1ccc(cc1)CCCC[C@H](O)CC2
- Properties:
- ChEMBL ID: CHEMBL462920
- Preferred name: ACEROGENIN B
- Molecule type: Small molecule
- Molecular weight: 298.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.2
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.77

## 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: O=C1CCCCc2ccc(O)c(c2)-c2cc(ccc2O)CC1
- Properties:
- ChEMBL ID: CHEMBL517914
- Preferred name: ACEROGENIN E
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.99
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
- Assay organism: Homo sapiens
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1cc(F)c(F)c(O)c1F
- Properties:
- ChEMBL ID: CHEMBL4439604
- Molecule type: Unknown
- Molecular weight: 453.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.47
- LogP: 4.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.6; units nM; pChEMBL 8.34

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)c1cc(F)c(F)c(O)c1F
- Properties:
- ChEMBL ID: CHEMBL4453509
- Molecule type: Unknown
- Molecular weight: 524.93
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Noncompetitive inhibition of Salmonella Typhimurium anthranilate synthase trpE expressed in Escherichia coli BL21(DE3) using chorismate as substrate by double reciprocal plot
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Anthranilate synthase component 1
- Target type: SINGLE PROTEIN
- Target organism: Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL1088356
- Molecule type: Small molecule
- Molecular weight: 505.96
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 190.68
- LogP: 1.7
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## 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: Cc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL1094717
- Molecule type: Small molecule
- Molecular weight: 448.86
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 164.66
- LogP: 1.59
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as cell viability at 1.25 uM after 3 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2326288
- Molecule type: Small molecule
- Molecular weight: 459.01
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 5.59
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## 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: CCN(CC)c1ccc(CN([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)S(=O)(=O)c2cccc(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2326311
- Molecule type: Small molecule
- Molecular weight: 466.69
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 6
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human L02 cells assessed as inhibition of cell growth pretreated with GSH followed by compound addition and incubated for 3 to 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCSSCCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C(=O)CCCCCCC(=O)N5CCC(c6cc(OC(C)C)c(Nc7ncc(Cl)c(Nc8ccccc8S(=O)(=O)C(C)C)n7)cc6C)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5395110
- Molecular weight: 1692.5
- Heavy atoms: 118
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 26
- TPSA: 383.86
- LogP: 10.59
- Rotatable bonds: 37
- Ring count: 12
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12720; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2403108
- Preferred name: CERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 558.15
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.24
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL88153
- Preferred name: CDC-801
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.93
- LogP: 3.23
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC
- Properties:
- ChEMBL ID: CHEMBL503012
- Molecule type: Small molecule
- Molecular weight: 574.64
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.59
- LogP: 5.44
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 9.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ER (unknown origin) expressed in UAS-bla GripTite 293 cells by Select screen competitive binding assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL135
- Preferred name: ESTRADIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.3; units nM; pChEMBL 8.64

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4075710
- Molecule type: Small molecule
- Molecular weight: 552.69
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the rat Gonadotropin-releasing hormone receptor was evaluated
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL71917
- Molecule type: Small molecule
- Molecular weight: 657.78
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.64
- LogP: 7.85
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ncccn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C
- Properties:
- ChEMBL ID: CHEMBL71561
- Molecule type: Small molecule
- Molecular weight: 518.02
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.26
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human U-937 assessed as decrease accumulation of cells in G1 phase at 5 uM incubated for 24 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCN1C(=O)CC(c2ccccc2Cl)Sc2ccccc21)NO
- Properties:
- ChEMBL ID: CHEMBL5411188
- Molecular weight: 418.95
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 4.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## 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: Cc1ccc(C2CC(=O)N(CCCCCC(=O)NO)c3ccccc3S2)cc1
- Properties:
- ChEMBL ID: CHEMBL5394270
- Molecular weight: 398.53
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 4.63
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 20 mM Tris/1 mM NaPO4 buffer by SPR analysis
- Assay organism: Homo sapiens
- Target name: Growth factor receptor-bound protein 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3623450
- Molecule type: Small molecule
- Molecular weight: 1445.53
- Heavy atoms: 103
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 545.41
- LogP: -3.57
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3623448
- Molecule type: Small molecule
- Molecular weight: 1417.52
- Heavy atoms: 101
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 528.34
- LogP: -3.56
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NO production incubated for 2 hrs followed by LPS stimulation measured after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](OC(C)=O)[C@@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]32C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5172830
- Molecular weight: 528.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 150.34
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13400; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: C=C1[C@@H](OC(C)=O)[C@@H]2[C@](C)(C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]32C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5172672
- Molecular weight: 530.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 150.34
- LogP: 2.58
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Assay cell type: Expi293F
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nsc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL5193006
- Molecular weight: 177.23
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.8
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 122000; units nM; pChEMBL 3.91

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)Nc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL143703
- Molecule type: Small molecule
- Molecular weight: 213.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.02
- LogP: 2.73
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 after 72 hrs by SYBR Green-1 staining-based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)CC[C@H](Nc2ccnc3cc(Cl)ccc23)C(=O)N2CCN(C)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3309595
- Molecule type: Small molecule
- Molecular weight: 473.02
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.02
- LogP: 2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 712.9; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)C[C@H](Cc2ccccc2)Nc2ccnc3cc(Cl)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3309598
- Molecule type: Small molecule
- Molecular weight: 422.96
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.26