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: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition and measured after 60 mins by Rapidfire MS analysis
- Assay organism: Homo sapiens
- Target name: 5'-nucleotidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)n1
- Properties:
- ChEMBL ID: CHEMBL5640030
- Molecular weight: 524.41
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.68
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.97; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(-c2cc(N3C[C@H](Oc4cc5c(cn4)cnn5CC(F)(F)F)C(F)(F)C3)nc(C(F)F)n2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5639730
- Molecular weight: 560.39
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.68
- LogP: 2.67
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[Si](C)(C)c1ccc(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL589786
- Molecule type: Small molecule
- Molecular weight: 449.72
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 3.72
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 670; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CC[Si](CC)(CC)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL590998
- Molecule type: Small molecule
- Molecular weight: 463.75
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 3.94
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1cnc2ccc3nc(C(=N)OCCc4ccccc4)sc3c2c1=O
- Properties:
- ChEMBL ID: CHEMBL453133
- Molecule type: Small molecule
- Molecular weight: 378.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.86
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CCCCOC(=N)c1nc2ccc3ncn(C(C)C)c(=O)c3c2s1
- Properties:
- ChEMBL ID: CHEMBL453128
- Molecule type: Small molecule
- Molecular weight: 344.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.86
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reversal of upregulation of HO-1 in rat PC-12 cells pretreated with LY294002 for 2 hrs followed by compound addition at 10 uM for 2 to 3 hrs by Western blotting analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc3cc(O)c4c(c3c2=O)OC(C)(C)C=C4)cc1
- Properties:
- ChEMBL ID: CHEMBL5436227
- Molecular weight: 350.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 4.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## 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: CC1(C)Oc2c(c(O)cc3occ(-c4ccc(F)cc4F)c(=O)c23)CC1O
- Properties:
- ChEMBL ID: CHEMBL5409973
- Molecular weight: 374.34
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 3.52
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human EP2 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prostaglandin E2 receptor EP2 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O
- Properties:
- ChEMBL ID: CHEMBL402162
- Molecule type: Small molecule
- Molecular weight: 603.7
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 124.13
- LogP: 4.7
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(N3Cc4c(c(OCC(F)(F)F)c5cccnc5c4OCC(F)(F)F)C3=O)c(C)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL404199
- Molecule type: Small molecule
- Molecular weight: 767.7
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 133.36
- LogP: 6.28
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2204112
- Molecule type: Small molecule
- Molecular weight: 471.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.52
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2204109
- Molecule type: Small molecule
- Molecular weight: 535.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.71
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human MCF7 cell lysate at 25 uM incubated for 24 hrs by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](OC(=O)N(C)CCCN(C)C(=O)CC(C)(C)C5=C(C)C(=O)C(C)=C(C)C5=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4460903
- Molecule type: Unknown
- Molecular weight: 919.17
- Heavy atoms: 66
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 201.96
- LogP: 6.64
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.09

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](OC(=O)NCCCNC(=O)CC(C)(C)C5=C(C)C(=O)C(C)=C(C)C5=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4475691
- Molecule type: Unknown
- Molecular weight: 891.11
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 219.54
- LogP: 5.96
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL246138
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.84
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.72

## 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 EC50; relation =; value 980; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL440283
- Preferred name: ANDROSTENEDIOL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 290.45
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.67
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostatic activity against human HL60 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2413284
- Molecule type: Small molecule
- Molecular weight: 956.55
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 210.27
- LogP: 7.58
- Rotatable bonds: 38
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)OC(=O)CCCCCCCCCCCCC.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2413285
- Molecule type: Small molecule
- Molecular weight: 900.44
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 210.27
- LogP: 6.02
- Rotatable bonds: 34
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in Sprague-Dawley rat assessed as reduction in immobility time at 0.3 mg/kg, ip adminstered 60 mins prior to testing measured for 5 mins by forced swimming test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc2cccnc2c1
- Properties:
- ChEMBL ID: CHEMBL4447846
- Molecule type: Unknown
- Molecular weight: 419.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.22
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## 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: COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4469309
- Molecule type: Unknown
- Molecular weight: 419.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.22
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human macrophage migration inhibitory factor binding to human ectodomain CD74 at 0.1 to 2.5 uM
- Assay organism: Homo sapiens
- Target name: Macrophage migration inhibitory factor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Oc2cccc(O)c2)cc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL2178856
- Molecule type: Small molecule
- Molecular weight: 277.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## 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: COc1ccc(-c2cc(Oc3cc(C)cc(OC)c3)cc(C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2178862
- Molecule type: Small molecule
- Molecular weight: 335.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.58
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DNDI: Cytotoxicity in Vitro, 96 hour, in primary peritoneal mouse macrophages
- Assay organism: Mus musculus
- Assay cell type: Macrophage
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL91
- Preferred name: MICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.14
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23890; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
- Properties:
- ChEMBL ID: CHEMBL242580
- Preferred name: CICLOPIROX OLAMINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 268.36
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.48
- LogP: 1.38
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant Histone acetyltransferase p300 catalytic domain (1284-1672 residues) using [3H]Acetyl-CoA and histone H3 substrate at 50 uM after 1 hr by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Histone acetyltransferase p300
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1c(O)cccc1CCCCCCCCCCCO
- Properties:
- ChEMBL ID: CHEMBL3736378
- Molecule type: Small molecule
- Molecular weight: 308.42
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 4.14
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.51

## 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: CCCCCCCSCC(=O)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL3735131
- Molecule type: Small molecule
- Molecular weight: 266.41
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 4.28
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\N=C\c1ccccc1)c1c(O)c2ccccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL5275386
- Molecular weight: 306.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.16
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.26; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(c3c(O)c4ccccc4oc3=O)=NN2c2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5272722
- Molecular weight: 442.47
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.5
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-epibatidine from alpha2C receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
- Properties:
- ChEMBL ID: CHEMBL5575320
- Molecular weight: 292.43
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 4.63
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

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

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

## Query Molecule B
- Canonical SMILES: CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(F)c1)NC2(C)C
- Properties:
- ChEMBL ID: CHEMBL5570620
- Molecular weight: 277.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.92