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: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(C)nc(-c3cc(OC(C)C)cc(OC(C)C)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL420999
- Molecule type: Small molecule
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.7
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.55

## 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: CCOC(=O)COc1cc2nc(C)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL97213
- Molecule type: Small molecule
- Molecular weight: 492.57
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89
- LogP: 5.13
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HuH7 cells after 24 hrs by LDH release assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)C(C)(C)/C=C/[C@@H](C)[C@@]1(O)C(=O)[C@H]2[C@@H](C=C[C@@H]2C)[C@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4476668
- Molecule type: Unknown
- Molecular weight: 334.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 2.54
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- 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: CC(=O)C(C)(C)/C=C/[C@H](C)[C@@]1(O)C(=O)[C@H]2[C@@H](C=C[C@@H]2C)[C@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4448727
- Molecule type: Unknown
- Molecular weight: 334.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 2.54
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S108N/I164L mutant infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation pretreated for 20 hrs followed by [3H]-hypoxanthine addition measured after 20 hrs by radioactivity method
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Br.CC1(C)N=C(N)N=C(N)N1OCCNS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4789860
- Molecule type: Unknown
- Molecular weight: 421.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.4
- LogP: 0.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76500; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: Br.NC1=NC(c2ccccc2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
- Properties:
- ChEMBL ID: CHEMBL4800362
- Molecule type: Unknown
- Molecular weight: 523.65
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.46
- LogP: 4.57
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its effect on 5-hydroxytryptamine 2 receptor saturation analysis
- Target name: Serotonin 2 (5-HT2) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL422
- Preferred name: TRIFLUOPERAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 9.72
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.04; units nM; pChEMBL 8.98

## Query Molecule B
- Canonical SMILES: Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1204189
- Preferred name: TIOSPIRONE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 477.07
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.75
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 9.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: CCR4-NOT transcription complex subunit 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2cnn(-c3ccccc3)c2c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL1735036
- Molecule type: Small molecule
- Molecular weight: 244.21
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.91
- LogP: 0.11
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38600; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: O=c1c2c(ncn2CCc2ccccc2)n(Cc2ccccc2)c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL3616524
- Molecule type: Small molecule
- Molecular weight: 362.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.05
- LogP: 1.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on barrier function in human Caco2 cells assessed as LY transport at 10 uM pre-treated on apical side for 1 hr and measured after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL253896
- Preferred name: XANTHOHUMOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## 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: CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL1537093
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) left atrium measured after 60 min by isometric transducer analysis in absence of benextramine/4-DAMP mustard
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: Left atrium
- Target type: TISSUE
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@@H](N)CCCCN
- Properties:
- ChEMBL ID: CHEMBL104845
- Preferred name: N-DODECYL LYSINE AMIDE
- Molecule type: Small molecule
- Molecular weight: 313.53
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.14
- LogP: 3.48
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.42; units nM; pChEMBL 9.38

## Query Molecule B
- Canonical SMILES: COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL130835
- Preferred name: PIPERTRAMINE AMIDE
- Molecule type: Small molecule
- Molecular weight: 715.04
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.56
- LogP: 7.65
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL4563518
- Molecule type: Unknown
- Molecular weight: 620.77
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 154.86
- LogP: 2.6
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.06; units nM; pChEMBL 10.24

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL4459766
- Molecule type: Unknown
- Molecular weight: 592.71
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 154.86
- LogP: 1.82
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 10.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reduction of matriptase-catalyzed pro-HGF to HGF processing
- Assay organism: Homo sapiens
- Target name: Suppressor of tumorigenicity 14 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL210771
- Molecule type: Small molecule
- Molecular weight: 549.7
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 178.25
- LogP: 2.13
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

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

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

## Query Molecule B
- Canonical SMILES: N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C3CCCCC3)cc2)C(=O)N2CCN(C(=N)N)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL211209
- Molecule type: Small molecule
- Molecular weight: 539.71
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 169.46
- LogP: 1.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at guinea pig trachea beta-adrenoceptor assessed as inhibition of isoprenaline-induced effect
- Assay organism: Cavia porcellus
- Assay tissue: Trachea
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCC(O)CNC(C)C)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3228944
- Molecule type: Small molecule
- Molecular weight: 259.78
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.15
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10.72; units nM; pChEMBL 7.97

## Query Molecule B
- Canonical SMILES: Cc1cccc(OCC(CO)NC(C)C)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3228942
- Molecule type: Small molecule
- Molecular weight: 259.78
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.15
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells incubated for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
- Properties:
- ChEMBL ID: CHEMBL5559821
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 2.29
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human WI38 cells at 10 ug/mL by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COCC(C)C1(O)OC(=O)C=C1OC
- Properties:
- ChEMBL ID: CHEMBL482998
- Molecule type: Small molecule
- Molecular weight: 202.21
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 0.04
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.65

## 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: COC1=CC(=O)OC1(O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL503799
- Molecule type: Small molecule
- Molecular weight: 172.18
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 0.42
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CXCR4 I284A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
- 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: 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

## 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 Ki; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 60 mins by KinaseGlo assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
- Properties:
- ChEMBL ID: CHEMBL3643409
- Molecule type: Small molecule
- Molecular weight: 451.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 80.68
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1710; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3947814
- Molecule type: Small molecule
- Molecular weight: 467.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.52
- LogP: 3.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSC[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4878782
- Molecule type: Unknown
- Molecular weight: 545.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.68
- LogP: 0.87
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.29

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COC[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4874606
- Molecule type: Unknown
- Molecular weight: 529.62
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 151.91
- LogP: 0.15
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0