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: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
- Assay organism: Homo sapiens
- Target name: Sentrin-specific protease 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(C)c2)ccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5175111
- Molecular weight: 760.83
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 264.59
- LogP: 8.01
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57; comment 1055534

## Query Molecule B
- Canonical SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1C
- Properties:
- ChEMBL ID: CHEMBL5315679
- Molecular weight: 680.77
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 210.22
- LogP: 8.77
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2cc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL4450891
- Molecule type: Unknown
- Molecular weight: 439.52
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.6
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.54

## 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 IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL4521278
- Molecule type: Unknown
- Molecular weight: 510.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 125.07
- LogP: 2.69
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human AChE
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
- Properties:
- ChEMBL ID: CHEMBL208599
- Preferred name: HUPRINE X
- Molecule type: Small molecule
- Molecular weight: 298.82
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 4.86
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.59

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: P2X purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4576110
- Molecule type: Unknown
- Molecular weight: 509.17
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 258.9
- LogP: -0.65
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5623.41; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5202979
- Molecular weight: 583.28
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 265.14
- LogP: 0.53
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VSVG-EGFP anterograde transport from endoplasmic reticulum to plasma membrane of african green monkey BSC1 cells after 3 hrs by epifluorescence microscopy
- Assay organism: Chlorocebus aethiops
- Assay cell type: BSC-1
- Target name: BSC-1
- Target type: CELL-LINE
- Target organism: Chlorocebus aethiops

## Reference Molecule A
- Canonical SMILES: CO/N=C1\C[C@H]2Oc3c(Br)c(OCC4CC4)cc4c3[C@@]2(C[C@@H](CO)NC4)[C@H](SCc2ccc(OC)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1222039
- Preferred name: SECRAMINE B
- Molecule type: Small molecule
- Molecular weight: 603.58
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 81.54
- LogP: 5.2
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1ccc(CS[C@@H]2C/C(=N/OCc3ccccc3)C[C@H]3Oc4c(Br)c(OCC5CC5)cc5c4[C@]32C[C@@H](CO)NC5)cc1
- Properties:
- ChEMBL ID: CHEMBL1222038
- Preferred name: SECRAMINE A
- Molecule type: Small molecule
- Molecular weight: 679.68
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 81.54
- LogP: 6.77
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human NCTC-2544 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCTC-2544
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL3262478
- Molecule type: Small molecule
- Molecular weight: 382.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.16
- LogP: 0.85
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## 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: COc1ccc(/C=C2\SC(=S)NC2=O)cc1OCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL3262469
- Molecule type: Small molecule
- Molecular weight: 324.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.65
- LogP: 1.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
- Assay organism: Homo sapiens
- Assay cell type: V79
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2n1-c1ccc(-c3cncc(F)c3)cc1CC2
- Properties:
- ChEMBL ID: CHEMBL3622435
- Molecule type: Small molecule
- Molecular weight: 280.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 2.88
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 558; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: COC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
- Properties:
- ChEMBL ID: CHEMBL3622437
- Molecule type: Small molecule
- Molecular weight: 320.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.9
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Average IC90
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compounds that Inhibit Mycobacterium Tuberculosis in 7H9 Media using Purified and Synthesized Compounds (5). (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2cc(C)[n+](CCc3ccc(OC)c(OC)c3)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL1537101
- Molecule type: Small molecule
- Molecular weight: 598.09
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 133.04
- LogP: 1.92
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- 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 Average IC90; value 0.86; units uM; comment active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)n2nc(N)c(/N=N/c3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1984677
- Molecule type: Small molecule
- Molecular weight: 266.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.93
- LogP: 3.34
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for GH release from isolated pituitary cells of rat tested in vitro
- Assay organism: Rattus norvegicus
- Assay cell type: Pituitary gland cell
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C(=O)/C=C/CC(C)(C)N)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCN
- Properties:
- ChEMBL ID: CHEMBL56515
- Molecule type: Small molecule
- Molecular weight: 583.78
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.76
- LogP: 3.55
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.25

## 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 EC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CN(C)CCCN(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N
- Properties:
- ChEMBL ID: CHEMBL60750
- Molecule type: Small molecule
- Molecular weight: 639.88
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.19
- LogP: 4.89
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H322M cells measured after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H322M
- Target name: NCI-H322M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCCNC(=O)Nc3ccc(F)cc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5182819
- Molecular weight: 536.61
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.1
- LogP: 6.37
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9580; units nM; pChEMBL 5.02

## 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: 0.25

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of beta-sheet formation of Abeta (1-42) at 100 uM during 3 hrs incubation by CD spectroscopy
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N(C)[C@H](C(=O)NCC(N)=O)C(C)C)N(C)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL573318
- Molecule type: Protein
- Molecular weight: 671.91
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 191.32
- LogP: 0.19
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.14

## 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: CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N(C)CC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL573302
- Molecule type: Protein
- Molecular weight: 657.88
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 200.11
- LogP: -0.15
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC[C@@H]1CCC[C@H](O)[C@H]1NCCCCCC
- Properties:
- ChEMBL ID: CHEMBL254735
- Molecule type: Small molecule
- Molecular weight: 395.72
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 7.78
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCC
- Properties:
- ChEMBL ID: CHEMBL254329
- Molecule type: Small molecule
- Molecular weight: 337.59
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 6.14
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)C(C)C)CCSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL3335461
- Molecule type: Protein
- Molecular weight: 2019.9
- Heavy atoms: 140
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 25
- TPSA: 674.1
- LogP: -2.03
- Rotatable bonds: 39
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)C(C)C)CCSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL3335451
- Molecule type: Protein
- Molecular weight: 2013.49
- Heavy atoms: 139
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 27
- TPSA: 711.4
- LogP: -3.72
- Rotatable bonds: 42
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1n[nH]c(-c2nc3c(s2)CCOc2cc(C4CNC4)ccc2-3)n1
- Properties:
- ChEMBL ID: CHEMBL5618770
- Molecular weight: 325.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.72
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.91; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: c1n[nH]c(-c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)n1
- Properties:
- ChEMBL ID: CHEMBL5619782
- Molecular weight: 336.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.37
- LogP: 2.92
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human T-lymphoblastic leukemia cell line CCRF-CEM
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL278515
- Molecule type: Small molecule
- Molecular weight: 442.43
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 197.9
- LogP: 1.07
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1
- Properties:
- ChEMBL ID: CHEMBL17383
- Molecule type: Small molecule
- Molecular weight: 428.41
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 206.69
- LogP: 1.05
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.85