jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcriptional activator protein LasR
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1449381
- Molecule type: Small molecule
- Molecular weight: 440.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 148.37
- LogP: 2.65
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCn1nnc(CC(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL1818523
- Molecule type: Small molecule
- Molecular weight: 296.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 3.22
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Wistar rat lens aldose reductase 2 using D,L-glyceraldehyde as substrate
- Assay organism: Rattus norvegicus
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.[K+]
- Properties:
- ChEMBL ID: CHEMBL477942
- Molecule type: Small molecule
- Molecular weight: 358.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: -0.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17900; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(CCc1ccccc1)CC3.[K+]
- Properties:
- ChEMBL ID: CHEMBL476908
- Molecule type: Small molecule
- Molecular weight: 372.51
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: -0.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of adherence-independent cell growth in human NCI-H1703 cells at 5 uM incubated for 33 days
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1703
- Target name: NCI-H1703
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4461842
- Molecule type: Unknown
- Molecular weight: 556.7
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 5.12
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## 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: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(C#N)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4541982
- Molecule type: Unknown
- Molecular weight: 567.69
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.73
- LogP: 4.6
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
- Assay organism: Staphylococcus aureus
- Target name: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3359162
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.45
- LogP: 1.66
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.64

## 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: COc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3233211
- Molecule type: Small molecule
- Molecular weight: 331.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.75
- LogP: 1.21
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LnCaP cell line by MTT assay after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc2ccccc2n1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1162934
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc2ccccc2n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL385902
- Molecule type: Small molecule
- Molecular weight: 275.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.35
- LogP: 3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against human plasma renin at pH 7.4
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL343968
- Molecule type: Small molecule
- Molecular weight: 705.97
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144.75
- LogP: 4.74
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL113841
- Preferred name: ZANKIREN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 705.99
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 152.17
- LogP: 2.83
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as cell growth inhibition measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCn1cc(-c2ccc(C(F)(F)F)cc2)nn1)Nc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5192011
- Molecular weight: 450.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 6.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19100; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(-n2cc(CCCc3nnc(-c4ccc(C)cc4)[nH]3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5201083
- Molecular weight: 402.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.58
- LogP: 3.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in 0.1 % DMSO/PBS solution at 4 uM after 2 hrs by HPLC analysis in presence of 6 mg/ml hypromellose
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cn1cc2cc1C(=O)NCCCC(=O)Nc1cn(C)c(n1)C(=O)Nc1cn(C)c(n1)C(=O)Nc1cc(n(C)c1)C(=O)Nc1cc(n(C)c1)C(=O)NC[C@H](N)CC(=O)Nc1cc(n(C)c1)C(=O)Nc1cc(n(C)c1)C(=O)Nc1cc(n(C)c1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2165280
- Molecule type: Small molecule
- Molecular weight: 1164.22
- Heavy atoms: 85
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 382.24
- LogP: 2.25
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.1

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: CN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL2165286
- Molecule type: Small molecule
- Molecular weight: 1357.46
- Heavy atoms: 99
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 422.78
- LogP: 3.35
- Rotatable bonds: 29
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of compound for opioid receptor delta 1 was determined using [3H]DADLE as radioligand from rat brain tissue
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
- Properties:
- ChEMBL ID: CHEMBL573214
- Preferred name: NORBINALTORPHIMINE
- Molecule type: Small molecule
- Molecular weight: 661.8
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 121.65
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 13
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 86; units nM; pChEMBL 7.07
- type Ki; relation =; value 110.8; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
- Properties:
- ChEMBL ID: CHEMBL415247
- Preferred name: JDTIC
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 465.64
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.83
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human A549 cells at 40 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C1=C/C=C\C=C\[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O
- Properties:
- ChEMBL ID: CHEMBL2172466
- Preferred name: NAPHTHOMYCIN E
- Molecule type: Small molecule
- Molecular weight: 685.81
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 178.3
- LogP: 5.12
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## 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: C/C1=C/C=C\C=C\[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(SCC(=O)O)=C(NC1=O)C3=O
- Properties:
- ChEMBL ID: CHEMBL2172469
- Preferred name: NAPHTHOMYCIN M
- Molecule type: Small molecule
- Molecular weight: 775.92
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 215.6
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli J14b at 1 nmol relative to control
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](CS)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5568782
- Molecular weight: 1717.11
- Heavy atoms: 116
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 27
- TPSA: 752.97
- LogP: -10.22
- Rotatable bonds: 55
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.01

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5549962
- Molecular weight: 1581.76
- Heavy atoms: 111
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 26
- TPSA: 804.79
- LogP: -13.47
- Rotatable bonds: 53
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in rat hepatocytes at 30 uM measured upto 90 mins by LC-MS analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CCCc3nc([C@@H](C)NC(=O)c4ccc(F)cc4)ccc32)ccn1
- Properties:
- ChEMBL ID: CHEMBL4747474
- Molecule type: Unknown
- Molecular weight: 390.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.71

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)C1(C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4762148
- Molecule type: Unknown
- Molecular weight: 435.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 in human HeLa cell nuclear extract after 30 mins by fluorescence microplate reader
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL1798001
- Molecule type: Small molecule
- Molecular weight: 681.79
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 175.84
- LogP: 3.4
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 141; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C1CCNCC1)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1798006
- Molecule type: Small molecule
- Molecular weight: 632.16
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 158.33
- LogP: 2.42
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]12G5 antibody from transmembrane domain 4 of human CXCR4 F174A mutant expressed in COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL477121
- Molecule type: Small molecule
- Molecular weight: 410.61
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 64.25
- LogP: 1.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.58

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

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

## Query Molecule B
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for Cholecystokinin type B receptor using [125I]-BH-CCK-8 in rat cortex synaptosomes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL345049
- Molecule type: Small molecule
- Molecular weight: 977.11
- Heavy atoms: 69
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 325.59
- LogP: 1.6
- Rotatable bonds: 28
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1121
- Preferred name: SINCALIDE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1143.29
- Heavy atoms: 78
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 16
- TPSA: 426.8
- LogP: -1.33
- Rotatable bonds: 33
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.39